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 1qfk_1_H DATA FIRST_RESID 153 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV NGAQLcGGTL INTIWVVSAA HcFDKIKNWR DATA SEQUENCE NLIAVLGEHD LSEHDGDEQS RRVAQVIIPS TYVPGTTNHD IALLRLHQPV DATA SEQUENCE VLTDHVVPLC LPERTFSERT LAFVRFSLVS GWGQLLDRGA TALELMVLNV DATA SEQUENCE PRLMTQDcLQ QSXXVGDSPN ITEYMFcAGY SDGSKDScKG DSGGPHATHY DATA SEQUENCE RGTWYLTGIV SWGQGcATVG HFGVYTRVSQ YIEWLQKLMR SEPRPGVLLR DATA SEQUENCE APFP 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 153 I HA 0.000 nan 4.170 nan 0.000 0.288 153 I C 0.000 176.134 176.117 0.029 0.000 1.063 153 I CA 0.000 61.318 61.300 0.029 0.000 1.566 153 I CB 0.000 38.002 38.000 0.004 0.000 1.214 154 V N 2.855 122.793 119.914 0.042 0.000 2.495 154 V HA 0.726 4.846 4.120 -0.000 0.000 0.298 154 V C 0.951 177.064 176.094 0.031 0.000 1.031 154 V CA 0.170 62.489 62.300 0.031 0.000 0.871 154 V CB 1.480 33.323 31.823 0.034 0.000 0.988 154 V HN 1.182 nan 8.190 nan 0.000 0.432 155 G N 3.518 112.325 108.800 0.011 0.000 2.249 155 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.273 155 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.273 155 G C 0.448 175.348 174.900 0.001 0.000 1.036 155 G CA 0.289 45.386 45.100 -0.005 0.000 0.824 155 G HN 1.331 nan 8.290 nan 0.000 0.504 156 G N -0.741 108.063 108.800 0.006 0.000 2.568 156 G HA2 0.775 4.735 3.960 -0.000 0.000 0.293 156 G HA3 0.775 4.735 3.960 -0.000 0.000 0.293 156 G C 0.038 174.932 174.900 -0.010 0.000 1.347 156 G CA -0.138 44.965 45.100 0.005 0.000 1.039 156 G HN 0.871 nan 8.290 nan 0.000 0.523 157 K N -1.311 119.079 120.400 -0.016 0.000 2.340 157 K HA 0.610 4.930 4.320 -0.000 0.000 0.244 157 K C -1.026 175.553 176.600 -0.035 0.000 0.973 157 K CA -0.728 55.547 56.287 -0.020 0.000 0.828 157 K CB 2.110 34.601 32.500 -0.015 0.000 1.226 157 K HN 0.198 nan 8.250 nan 0.000 0.437 158 V N 1.704 121.602 119.914 -0.027 0.000 2.585 158 V HA -0.055 4.065 4.120 -0.000 0.000 0.296 158 V C 0.254 176.336 176.094 -0.021 0.000 1.035 158 V CA -0.536 61.745 62.300 -0.032 0.000 1.084 158 V CB 0.691 32.517 31.823 0.005 0.000 0.953 158 V HN 0.846 nan 8.190 nan 0.000 0.483 159 c N 9.390 127.960 118.600 -0.050 0.000 2.566 159 c HA 0.348 4.918 4.570 -0.000 0.000 0.393 159 c C -1.981 172.147 174.090 0.064 0.000 1.309 159 c CA -1.750 54.556 56.329 -0.039 0.000 1.801 159 c CB -0.051 42.393 42.510 -0.110 0.000 2.493 159 c HN 0.753 nan 8.230 nan 0.000 0.575 160 P HA 0.035 nan 4.420 nan 0.000 0.263 160 P C -0.482 176.821 177.300 0.005 0.000 1.195 160 P CA 0.222 63.341 63.100 0.031 0.000 0.762 160 P CB 0.280 31.974 31.700 -0.010 0.000 0.799 161 K N 3.084 123.421 120.400 -0.105 0.000 2.441 161 K HA 0.005 4.325 4.320 -0.000 0.000 0.273 161 K C 1.193 177.763 176.600 -0.050 0.000 1.090 161 K CA 1.430 57.560 56.287 -0.263 0.000 1.158 161 K CB -0.910 31.181 32.500 -0.681 0.000 0.847 161 K HN 0.835 nan 8.250 nan 0.000 0.483 162 G N 3.788 112.601 108.800 0.023 0.000 2.259 162 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 162 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 162 G C 0.453 175.252 174.900 -0.169 0.000 1.001 162 G CA 0.156 45.239 45.100 -0.028 0.000 0.627 162 G HN 0.731 nan 8.290 nan 0.000 0.501 163 E N -0.637 119.464 120.200 -0.164 0.000 2.489 163 E HA 0.261 4.610 4.350 -0.000 0.000 0.193 163 E C 0.109 176.460 176.600 -0.415 0.000 1.057 163 E CA 0.589 56.841 56.400 -0.247 0.000 0.866 163 E CB 0.379 29.985 29.700 -0.156 0.000 0.916 163 E HN 0.402 nan 8.360 nan 0.000 0.500 164 c N 1.937 120.277 118.600 -0.434 0.000 3.495 164 c HA 0.205 4.775 4.570 -0.000 0.000 0.201 164 c C -1.516 172.169 174.090 -0.675 0.000 1.408 164 c CA -1.086 54.856 56.329 -0.645 0.000 1.367 164 c CB 0.405 42.705 42.510 -0.350 0.000 1.845 164 c HN 0.256 nan 8.230 nan 0.000 0.500 165 P HA -0.054 nan 4.420 nan 0.000 0.230 165 P C 0.650 177.779 177.300 -0.285 0.000 1.158 165 P CA 1.178 63.970 63.100 -0.512 0.000 0.769 165 P CB 0.037 31.455 31.700 -0.470 0.000 0.807 166 W N -1.041 120.278 121.300 0.032 0.000 3.220 166 W HA 0.450 5.110 4.660 -0.000 0.000 0.328 166 W C 0.643 177.208 176.519 0.078 0.000 1.205 166 W CA -0.676 56.706 57.345 0.062 0.000 1.773 166 W CB -1.402 28.092 29.460 0.056 0.000 1.086 166 W HN -0.170 nan 8.180 nan 0.000 0.622 167 Q N 2.128 121.996 119.800 0.112 0.000 2.361 167 Q HA 0.298 4.638 4.340 -0.000 0.000 0.276 167 Q C -0.672 175.481 176.000 0.255 0.000 1.022 167 Q CA 0.385 56.284 55.803 0.159 0.000 0.898 167 Q CB 0.965 29.688 28.738 -0.026 0.000 1.246 167 Q HN 0.107 nan 8.270 nan 0.000 0.410 168 V N 4.646 124.742 119.914 0.303 0.000 2.823 168 V HA 0.517 4.637 4.120 -0.000 0.000 0.312 168 V C -1.109 175.228 176.094 0.404 0.000 1.072 168 V CA -1.015 61.470 62.300 0.309 0.000 0.937 168 V CB 1.887 33.854 31.823 0.240 0.000 1.013 168 V HN 0.789 nan 8.190 nan 0.000 0.430 169 L N 4.687 126.074 121.223 0.274 0.000 2.322 169 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 169 L C -1.058 175.856 176.870 0.073 0.000 1.014 169 L CA -0.010 54.917 54.840 0.146 0.000 0.815 169 L CB 1.407 43.267 42.059 -0.332 0.000 1.247 169 L HN 0.542 nan 8.230 nan 0.000 0.421 170 L N 6.319 127.586 121.223 0.075 0.000 2.305 170 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 170 L C -0.815 176.061 176.870 0.009 0.000 1.013 170 L CA -0.528 54.348 54.840 0.060 0.000 0.819 170 L CB 1.592 43.704 42.059 0.087 0.000 1.227 170 L HN 0.587 nan 8.230 nan 0.000 0.417 171 L N 3.991 125.217 121.223 0.005 0.000 2.331 171 L HA 0.686 5.026 4.340 -0.000 0.000 0.275 171 L C -0.665 176.201 176.870 -0.006 0.000 1.022 171 L CA -0.991 53.837 54.840 -0.019 0.000 0.812 171 L CB 2.293 44.332 42.059 -0.033 0.000 1.257 171 L HN 0.243 nan 8.230 nan 0.000 0.435 172 V N 0.979 120.878 119.914 -0.025 0.000 2.447 172 V HA 0.293 4.413 4.120 -0.000 0.000 0.292 172 V C 0.065 176.138 176.094 -0.035 0.000 1.021 172 V CA -0.827 61.454 62.300 -0.031 0.000 0.850 172 V CB 1.181 32.968 31.823 -0.060 0.000 1.005 172 V HN 0.868 nan 8.190 nan 0.000 0.426 173 N N 3.585 122.269 118.700 -0.027 0.000 2.699 173 N HA -0.227 4.513 4.740 -0.000 0.000 0.256 173 N C 1.274 176.767 175.510 -0.029 0.000 0.993 173 N CA 2.037 55.072 53.050 -0.025 0.000 0.759 173 N CB -0.959 37.511 38.487 -0.028 0.000 0.906 173 N HN 1.742 nan 8.380 nan 0.000 0.541 174 G N -1.946 106.836 108.800 -0.031 0.000 2.320 174 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.242 174 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.242 174 G C 0.380 175.252 174.900 -0.047 0.000 1.033 174 G CA 0.794 45.871 45.100 -0.039 0.000 0.620 174 G HN 1.463 nan 8.290 nan 0.000 0.517 175 A N 0.604 123.399 122.820 -0.043 0.000 2.388 175 A HA 0.640 4.960 4.320 -0.000 0.000 0.257 175 A C 0.589 178.144 177.584 -0.049 0.000 1.095 175 A CA 0.876 52.886 52.037 -0.044 0.000 0.791 175 A CB 0.460 19.437 19.000 -0.039 0.000 1.029 175 A HN 0.863 nan 8.150 nan 0.000 0.489 176 Q N 1.041 120.811 119.800 -0.050 0.000 2.311 176 Q HA 0.303 4.643 4.340 -0.000 0.000 0.272 176 Q C -0.026 175.955 176.000 -0.032 0.000 1.012 176 Q CA -0.041 55.733 55.803 -0.047 0.000 0.891 176 Q CB 0.593 29.310 28.738 -0.035 0.000 1.201 176 Q HN 0.759 nan 8.270 nan 0.000 0.391 177 L N 3.543 124.747 121.223 -0.032 0.000 2.641 177 L HA 0.387 4.727 4.340 -0.000 0.000 0.207 177 L C -0.515 176.320 176.870 -0.058 0.000 1.049 177 L CA 0.613 55.419 54.840 -0.057 0.000 0.866 177 L CB 1.172 43.178 42.059 -0.088 0.000 1.264 177 L HN 0.835 nan 8.230 nan 0.000 0.483 178 c N -2.427 116.159 118.600 -0.022 0.000 3.255 178 c HA 0.750 5.320 4.570 -0.000 0.000 0.370 178 c C 0.361 174.509 174.090 0.096 0.000 1.823 178 c CA -0.506 55.819 56.329 -0.008 0.000 1.131 178 c CB 0.837 43.264 42.510 -0.138 0.000 2.141 178 c HN 0.477 nan 8.230 nan 0.000 0.419 179 G N -0.859 108.009 108.800 0.113 0.000 3.075 179 G HA2 0.839 4.799 3.960 -0.000 0.000 0.253 179 G HA3 0.839 4.799 3.960 -0.000 0.000 0.253 179 G C -0.595 174.407 174.900 0.170 0.000 1.353 179 G CA 0.094 45.314 45.100 0.200 0.000 1.051 179 G HN 1.569 nan 8.290 nan 0.000 0.553 180 G N -2.330 106.590 108.800 0.200 0.000 2.559 180 G HA2 0.549 4.509 3.960 -0.000 0.000 0.291 180 G HA3 0.549 4.509 3.960 -0.000 0.000 0.291 180 G C -1.507 173.523 174.900 0.216 0.000 1.424 180 G CA -0.312 44.906 45.100 0.195 0.000 0.786 180 G HN 0.724 nan 8.290 nan 0.000 0.485 181 T N 0.578 115.260 114.554 0.213 0.000 2.848 181 T HA 0.479 4.829 4.350 -0.000 0.000 0.285 181 T C -0.728 174.112 174.700 0.233 0.000 0.995 181 T CA -0.380 61.858 62.100 0.231 0.000 0.970 181 T CB 1.757 70.734 68.868 0.181 0.000 0.976 181 T HN 0.530 nan 8.240 nan 0.000 0.441 182 L N 5.175 126.562 121.223 0.272 0.000 2.360 182 L HA 0.457 4.797 4.340 -0.000 0.000 0.276 182 L C 0.833 177.839 176.870 0.226 0.000 1.121 182 L CA 0.153 55.142 54.840 0.250 0.000 0.845 182 L CB 0.067 42.280 42.059 0.256 0.000 1.143 182 L HN 0.791 nan 8.230 nan 0.000 0.452 183 I N 1.039 121.739 120.570 0.218 0.000 4.323 183 I HA 0.417 4.587 4.170 -0.000 0.000 0.328 183 I C 0.420 176.656 176.117 0.197 0.000 1.310 183 I CA -0.099 61.310 61.300 0.181 0.000 1.186 183 I CB 0.233 38.322 38.000 0.149 0.000 1.130 183 I HN 0.554 nan 8.210 nan 0.000 0.411 184 N N 0.727 119.573 118.700 0.244 0.000 3.020 184 N HA 0.135 4.875 4.740 -0.000 0.000 0.248 184 N C 0.461 176.078 175.510 0.178 0.000 1.480 184 N CA 0.550 53.741 53.050 0.235 0.000 0.874 184 N CB 1.895 40.598 38.487 0.361 0.000 1.433 184 N HN 0.059 nan 8.380 nan 0.000 0.530 185 T N -1.277 113.348 114.554 0.119 0.000 3.007 185 T HA -0.002 4.348 4.350 -0.000 0.000 0.270 185 T C 1.629 176.320 174.700 -0.015 0.000 1.107 185 T CA 1.131 63.266 62.100 0.059 0.000 1.118 185 T CB -0.442 68.451 68.868 0.042 0.000 0.889 185 T HN 0.571 nan 8.240 nan 0.000 0.506 186 I N -4.941 115.558 120.570 -0.117 0.000 4.154 186 I HA 0.545 4.715 4.170 -0.000 0.000 0.334 186 I C -0.607 175.235 176.117 -0.458 0.000 1.371 186 I CA -1.240 59.853 61.300 -0.344 0.000 1.110 186 I CB 0.129 37.807 38.000 -0.537 0.000 1.085 186 I HN 0.024 nan 8.210 nan 0.000 0.398 187 W N 2.209 123.533 121.300 0.041 0.000 2.538 187 W HA 0.649 5.309 4.660 -0.000 0.000 0.322 187 W C -0.650 175.909 176.519 0.068 0.000 1.028 187 W CA -1.270 56.099 57.345 0.040 0.000 1.228 187 W CB 2.164 31.641 29.460 0.029 0.000 1.356 187 W HN -0.133 nan 8.180 nan 0.000 0.452 188 V N 3.271 123.395 119.914 0.350 0.000 2.555 188 V HA 0.755 4.875 4.120 -0.000 0.000 0.302 188 V C -0.901 175.342 176.094 0.248 0.000 1.038 188 V CA -0.798 61.660 62.300 0.263 0.000 0.887 188 V CB 1.481 33.434 31.823 0.216 0.000 0.991 188 V HN 0.276 nan 8.190 nan 0.000 0.434 189 V N 5.091 125.132 119.914 0.211 0.000 2.644 189 V HA 0.778 4.898 4.120 -0.000 0.000 0.295 189 V C 0.509 176.713 176.094 0.183 0.000 1.053 189 V CA 0.722 63.133 62.300 0.185 0.000 0.987 189 V CB 1.254 33.175 31.823 0.164 0.000 1.006 189 V HN 1.273 nan 8.190 nan 0.000 0.472 190 S N 1.912 117.716 115.700 0.174 0.000 3.070 190 S HA 0.859 5.329 4.470 -0.000 0.000 0.320 190 S C -1.165 173.493 174.600 0.096 0.000 1.215 190 S CA 0.125 58.420 58.200 0.159 0.000 0.956 190 S CB 1.488 64.834 63.200 0.243 0.000 1.337 190 S HN 1.205 nan 8.310 nan 0.000 0.639 191 A N 0.427 123.254 122.820 0.012 0.000 2.342 191 A HA 0.823 5.143 4.320 -0.000 0.000 0.323 191 A C 0.948 178.443 177.584 -0.148 0.000 1.125 191 A CA 0.073 52.053 52.037 -0.094 0.000 0.785 191 A CB 0.964 19.851 19.000 -0.188 0.000 1.221 191 A HN 1.403 nan 8.150 nan 0.000 0.463 192 A N 1.652 124.348 122.820 -0.207 0.000 1.873 192 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 192 A C 1.827 179.261 177.584 -0.250 0.000 1.193 192 A CA 2.080 53.917 52.037 -0.333 0.000 0.629 192 A CB -1.287 16.962 19.000 -1.252 0.000 0.826 192 A HN 1.248 nan 8.150 nan 0.000 0.447 193 H N -1.150 117.828 119.070 -0.154 0.000 2.539 193 H HA -0.139 4.417 4.556 -0.000 0.000 0.292 193 H C 1.819 177.095 175.328 -0.086 0.000 1.069 193 H CA 1.404 57.483 56.048 0.051 0.000 1.244 193 H CB -1.088 28.730 29.762 0.093 0.000 1.365 193 H HN 0.444 nan 8.280 nan 0.000 0.575 194 c N 0.439 118.609 118.600 -0.716 0.000 2.432 194 c HA -0.047 4.523 4.570 -0.000 0.000 0.282 194 c C 1.758 175.382 174.090 -0.777 0.000 1.388 194 c CA 0.360 56.181 56.329 -0.847 0.000 1.777 194 c CB -1.387 40.377 42.510 -1.244 0.000 1.882 194 c HN 0.452 nan 8.230 nan 0.000 0.520 195 F N 0.350 120.295 119.950 -0.009 0.000 2.664 195 F HA 0.159 4.686 4.527 -0.000 0.000 0.303 195 F C 1.545 177.412 175.800 0.112 0.000 1.092 195 F CA -0.104 57.931 58.000 0.059 0.000 1.305 195 F CB -0.738 38.364 39.000 0.169 0.000 1.054 195 F HN 0.089 nan 8.300 nan 0.000 0.565 196 D N 1.055 121.579 120.400 0.208 0.000 2.149 196 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 196 D C 0.884 177.266 176.300 0.138 0.000 0.990 196 D CA 1.446 55.575 54.000 0.216 0.000 0.839 196 D CB -0.047 40.867 40.800 0.190 0.000 0.948 196 D HN 0.236 nan 8.370 nan 0.000 0.460 197 K N -0.072 120.364 120.400 0.060 0.000 3.205 197 K HA 0.364 4.684 4.320 -0.000 0.000 0.202 197 K C -0.521 176.035 176.600 -0.072 0.000 1.160 197 K CA -0.169 56.124 56.287 0.010 0.000 0.995 197 K CB 1.267 33.767 32.500 -0.000 0.000 1.041 197 K HN 0.001 nan 8.250 nan 0.000 0.507 198 I N 1.321 121.802 120.570 -0.148 0.000 2.339 198 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 198 I C 1.155 177.007 176.117 -0.443 0.000 0.994 198 I CA -0.058 60.995 61.300 -0.412 0.000 1.191 198 I CB 1.553 39.044 38.000 -0.848 0.000 1.343 198 I HN 0.334 nan 8.210 nan 0.000 0.458 199 K N 4.415 124.620 120.400 -0.326 0.000 2.214 199 K HA 0.199 4.519 4.320 -0.000 0.000 0.201 199 K C 0.656 177.105 176.600 -0.251 0.000 1.049 199 K CA 0.748 56.926 56.287 -0.182 0.000 0.978 199 K CB -0.325 nan 32.500 nan 0.000 0.842 199 K HN 0.698 nan 8.250 nan 0.000 0.474 200 N N -0.278 118.231 118.700 -0.318 0.000 2.476 200 N HA 0.348 5.088 4.740 -0.000 0.000 0.257 200 N C -0.695 174.662 175.510 -0.255 0.000 0.970 200 N CA -0.737 52.199 53.050 -0.189 0.000 0.938 200 N CB 0.952 39.398 38.487 -0.068 0.000 1.144 200 N HN 0.473 nan 8.380 nan 0.000 0.500 201 W N 0.849 122.173 121.300 0.040 0.000 3.290 201 W HA 0.206 4.866 4.660 -0.000 0.000 0.287 201 W C 2.061 178.601 176.519 0.035 0.000 1.288 201 W CA -0.339 57.028 57.345 0.037 0.000 1.725 201 W CB -0.014 29.457 29.460 0.019 0.000 1.103 201 W HN 0.492 nan 8.180 nan 0.000 0.670 202 R N 0.842 121.464 120.500 0.204 0.000 2.280 202 R HA 0.097 4.437 4.340 -0.000 0.000 0.195 202 R C 0.952 177.313 176.300 0.101 0.000 0.935 202 R CA 1.046 57.236 56.100 0.151 0.000 1.033 202 R CB -1.229 29.141 30.300 0.116 0.000 0.964 202 R HN 0.256 nan 8.270 nan 0.000 0.489 203 N N 0.447 119.189 118.700 0.070 0.000 2.276 203 N HA 0.065 4.805 4.740 -0.000 0.000 0.212 203 N C -0.541 174.992 175.510 0.039 0.000 1.127 203 N CA -0.192 52.880 53.050 0.038 0.000 0.834 203 N CB 0.632 39.124 38.487 0.009 0.000 1.014 203 N HN 0.294 nan 8.380 nan 0.000 0.491 204 L N 1.622 122.890 121.223 0.076 0.000 2.295 204 L HA 0.413 4.753 4.340 -0.000 0.000 0.288 204 L C -0.614 176.311 176.870 0.092 0.000 1.079 204 L CA -0.237 54.660 54.840 0.095 0.000 0.830 204 L CB 0.066 42.222 42.059 0.161 0.000 1.200 204 L HN -0.096 nan 8.230 nan 0.000 0.438 205 I N 4.373 124.984 120.570 0.069 0.000 2.603 205 I HA 0.695 4.865 4.170 -0.000 0.000 0.300 205 I C -0.065 176.090 176.117 0.063 0.000 1.017 205 I CA -0.255 61.081 61.300 0.059 0.000 1.098 205 I CB 1.994 40.014 38.000 0.033 0.000 1.279 205 I HN 0.729 nan 8.210 nan 0.000 0.437 206 A N 5.640 128.500 122.820 0.067 0.000 2.324 206 A HA 0.838 5.158 4.320 -0.000 0.000 0.330 206 A C -1.032 176.586 177.584 0.057 0.000 1.165 206 A CA -0.503 51.580 52.037 0.077 0.000 0.813 206 A CB 1.072 20.129 19.000 0.094 0.000 1.197 206 A HN 0.423 nan 8.150 nan 0.000 0.484 207 V N 3.461 123.406 119.914 0.051 0.000 2.444 207 V HA 0.456 4.576 4.120 -0.000 0.000 0.294 207 V C -0.390 175.750 176.094 0.076 0.000 1.022 207 V CA -0.226 62.094 62.300 0.034 0.000 0.850 207 V CB 1.093 32.897 31.823 -0.032 0.000 0.992 207 V HN 0.830 nan 8.190 nan 0.000 0.426 208 L N 2.622 123.896 121.223 0.085 0.000 2.304 208 L HA 0.844 5.184 4.340 -0.000 0.000 0.268 208 L C 1.336 178.268 176.870 0.103 0.000 1.010 208 L CA 0.531 55.441 54.840 0.117 0.000 0.813 208 L CB 1.502 43.629 42.059 0.113 0.000 1.315 208 L HN 0.843 nan 8.230 nan 0.000 0.445 209 G N 0.175 109.046 108.800 0.118 0.000 2.180 209 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.263 209 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.263 209 G C 0.253 175.209 174.900 0.094 0.000 0.989 209 G CA 0.602 45.761 45.100 0.099 0.000 0.692 209 G HN 0.566 nan 8.290 nan 0.000 0.526 210 E N -0.433 119.859 120.200 0.153 0.000 2.392 210 E HA 0.563 4.913 4.350 -0.000 0.000 0.259 210 E C 1.086 177.915 176.600 0.382 0.000 1.108 210 E CA -0.003 56.493 56.400 0.159 0.000 0.916 210 E CB 0.376 30.088 29.700 0.020 0.000 0.989 210 E HN 0.425 nan 8.360 nan 0.000 0.432 211 H N 1.287 120.502 119.070 0.242 0.000 1.785 211 H HA 0.085 4.641 4.556 -0.000 0.000 0.135 211 H C -0.817 174.696 175.328 0.309 0.000 1.141 211 H CA -0.061 56.169 56.048 0.303 0.000 1.104 211 H CB 0.503 30.330 29.762 0.109 0.000 0.672 211 H HN 0.542 nan 8.280 nan 0.000 0.274 212 D N 2.434 122.958 120.400 0.206 0.000 2.454 212 D HA 0.181 4.821 4.640 -0.000 0.000 0.225 212 D C 1.334 177.633 176.300 -0.002 0.000 1.081 212 D CA -0.360 53.688 54.000 0.080 0.000 0.864 212 D CB 0.946 41.862 40.800 0.193 0.000 1.040 212 D HN 0.408 nan 8.370 nan 0.000 0.517 213 L N 2.408 123.571 121.223 -0.099 0.000 2.549 213 L HA -0.124 4.216 4.340 -0.000 0.000 0.230 213 L C 1.828 178.655 176.870 -0.072 0.000 1.162 213 L CA 0.637 55.380 54.840 -0.162 0.000 0.834 213 L CB -0.554 41.351 42.059 -0.256 0.000 0.947 213 L HN 0.294 nan 8.230 nan 0.000 0.452 214 S N -1.319 114.366 115.700 -0.025 0.000 2.556 214 S HA 0.094 4.564 4.470 -0.000 0.000 0.216 214 S C 0.406 175.012 174.600 0.010 0.000 0.970 214 S CA -0.584 57.611 58.200 -0.008 0.000 0.912 214 S CB -0.089 63.112 63.200 0.001 0.000 0.790 214 S HN 0.618 nan 8.310 nan 0.000 0.504 215 E N 0.255 120.467 120.200 0.019 0.000 2.308 215 E HA 0.361 4.711 4.350 -0.000 0.000 0.275 215 E C -1.529 175.099 176.600 0.046 0.000 0.890 215 E CA -0.874 55.547 56.400 0.035 0.000 0.754 215 E CB 0.791 30.508 29.700 0.028 0.000 1.207 215 E HN 0.343 nan 8.360 nan 0.000 0.426 216 H N 2.315 121.374 119.070 -0.019 0.000 2.620 216 H HA 0.215 4.771 4.556 -0.000 0.000 0.313 216 H C -0.496 174.818 175.328 -0.024 0.000 1.075 216 H CA 0.090 56.123 56.048 -0.025 0.000 1.397 216 H CB 1.262 31.008 29.762 -0.027 0.000 1.446 216 H HN 0.648 nan 8.280 nan 0.000 0.493 217 D N 2.846 122.863 120.400 -0.640 0.000 2.620 217 D HA 0.129 4.769 4.640 -0.000 0.000 0.260 217 D C 1.333 177.367 176.300 -0.443 0.000 1.367 217 D CA 0.187 53.952 54.000 -0.392 0.000 0.805 217 D CB -0.295 40.373 40.800 -0.220 0.000 1.096 217 D HN 0.890 nan 8.370 nan 0.000 0.488 218 G N 1.054 109.371 108.800 -0.806 0.000 2.189 218 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.267 218 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.267 218 G C 0.522 175.306 174.900 -0.194 0.000 0.975 218 G CA 0.778 45.675 45.100 -0.339 0.000 0.644 218 G HN 0.463 nan 8.290 nan 0.000 0.537 219 D N 0.542 120.801 120.400 -0.234 0.000 2.367 219 D HA 0.328 4.968 4.640 -0.000 0.000 0.207 219 D C 0.934 177.192 176.300 -0.070 0.000 1.034 219 D CA 0.240 54.150 54.000 -0.150 0.000 0.861 219 D CB 0.187 40.821 40.800 -0.276 0.000 0.943 219 D HN 0.585 nan 8.370 nan 0.000 0.515 220 E N 1.184 121.333 120.200 -0.086 0.000 2.442 220 E HA 0.138 4.488 4.350 -0.000 0.000 0.262 220 E C -0.103 176.523 176.600 0.043 0.000 1.004 220 E CA 0.600 56.999 56.400 -0.002 0.000 0.928 220 E CB 0.417 30.139 29.700 0.037 0.000 0.937 220 E HN 0.134 nan 8.360 nan 0.000 0.446 221 Q N 1.298 121.127 119.800 0.049 0.000 2.274 221 Q HA 0.405 4.745 4.340 -0.000 0.000 0.268 221 Q C -1.327 174.703 176.000 0.049 0.000 1.015 221 Q CA -0.595 55.239 55.803 0.052 0.000 0.775 221 Q CB 2.065 30.834 28.738 0.052 0.000 1.256 221 Q HN 0.479 nan 8.270 nan 0.000 0.442 222 S N 2.333 118.059 115.700 0.043 0.000 2.537 222 S HA 0.716 5.186 4.470 -0.000 0.000 0.301 222 S C -0.555 174.068 174.600 0.039 0.000 1.092 222 S CA -1.043 57.179 58.200 0.037 0.000 1.048 222 S CB 1.533 64.749 63.200 0.027 0.000 1.053 222 S HN 0.370 nan 8.310 nan 0.000 0.501 223 R N 1.145 121.671 120.500 0.044 0.000 2.584 223 R HA 0.406 4.746 4.340 -0.000 0.000 0.276 223 R C -1.151 175.185 176.300 0.060 0.000 1.046 223 R CA -0.785 55.344 56.100 0.049 0.000 0.906 223 R CB 1.499 31.822 30.300 0.039 0.000 1.215 223 R HN 0.600 nan 8.270 nan 0.000 0.449 224 R N 0.368 120.920 120.500 0.086 0.000 2.543 224 R HA 0.274 4.614 4.340 -0.000 0.000 0.277 224 R C 0.061 176.396 176.300 0.059 0.000 1.074 224 R CA -0.368 55.794 56.100 0.103 0.000 1.076 224 R CB 0.459 30.864 30.300 0.174 0.000 0.993 224 R HN 0.211 nan 8.270 nan 0.000 0.459 225 V N 3.390 123.330 119.914 0.043 0.000 2.439 225 V HA 0.086 4.206 4.120 -0.000 0.000 0.271 225 V C 1.090 177.103 176.094 -0.136 0.000 1.040 225 V CA 0.566 62.853 62.300 -0.020 0.000 1.002 225 V CB 0.798 32.655 31.823 0.056 0.000 1.000 225 V HN 1.024 nan 8.190 nan 0.000 0.477 226 A N 4.507 127.108 122.820 -0.365 0.000 1.975 226 A HA 0.102 4.422 4.320 -0.000 0.000 0.215 226 A C 0.885 178.277 177.584 -0.319 0.000 1.170 226 A CA 0.746 52.389 52.037 -0.656 0.000 0.656 226 A CB 0.113 18.432 19.000 -1.135 0.000 0.821 226 A HN 0.773 nan 8.150 nan 0.000 0.449 227 Q N -1.465 118.200 119.800 -0.224 0.000 2.472 227 Q HA 0.529 4.869 4.340 -0.000 0.000 0.281 227 Q C -2.316 173.598 176.000 -0.143 0.000 0.997 227 Q CA -0.546 55.151 55.803 -0.176 0.000 0.828 227 Q CB 2.137 30.790 28.738 -0.141 0.000 1.443 227 Q HN 0.057 nan 8.270 nan 0.000 0.390 228 V N 4.180 123.970 119.914 -0.207 0.000 2.444 228 V HA 0.524 4.644 4.120 -0.000 0.000 0.294 228 V C -0.553 175.450 176.094 -0.152 0.000 1.022 228 V CA -0.480 61.662 62.300 -0.263 0.000 0.850 228 V CB 1.452 32.944 31.823 -0.552 0.000 0.992 228 V HN 0.632 nan 8.190 nan 0.000 0.426 229 I N 6.621 127.167 120.570 -0.040 0.000 2.362 229 I HA 0.573 4.743 4.170 -0.000 0.000 0.289 229 I C -0.195 176.028 176.117 0.177 0.000 0.994 229 I CA -0.468 60.854 61.300 0.036 0.000 1.158 229 I CB 1.466 39.461 38.000 -0.008 0.000 1.315 229 I HN 0.593 nan 8.210 nan 0.000 0.451 230 I N 4.185 124.867 120.570 0.187 0.000 2.740 230 I HA 0.691 4.861 4.170 -0.000 0.000 0.303 230 I C -2.704 173.562 176.117 0.248 0.000 1.044 230 I CA -2.807 58.600 61.300 0.179 0.000 1.064 230 I CB 2.024 40.033 38.000 0.016 0.000 1.249 230 I HN 0.173 nan 8.210 nan 0.000 0.433 231 P HA 0.021 nan 4.420 nan 0.000 0.266 231 P C 0.676 177.975 177.300 -0.003 0.000 1.195 231 P CA -0.015 62.968 63.100 -0.195 0.000 0.768 231 P CB 0.724 32.000 31.700 -0.706 0.000 0.838 232 S N 0.415 116.155 115.700 0.066 0.000 2.555 232 S HA -0.098 4.372 4.470 -0.000 0.000 0.230 232 S C 1.232 175.813 174.600 -0.030 0.000 0.978 232 S CA 1.297 59.531 58.200 0.056 0.000 0.934 232 S CB -1.287 61.964 63.200 0.085 0.000 0.766 232 S HN 0.567 nan 8.310 nan 0.000 0.533 233 T N -2.582 111.865 114.554 -0.178 0.000 3.060 233 T HA 0.204 4.554 4.350 -0.000 0.000 0.249 233 T C 0.299 174.904 174.700 -0.158 0.000 1.079 233 T CA -0.492 61.438 62.100 -0.284 0.000 1.013 233 T CB -0.609 67.849 68.868 -0.684 0.000 0.975 233 T HN 0.452 nan 8.240 nan 0.000 0.518 234 Y N 2.124 122.308 120.300 -0.192 0.000 2.397 234 Y HA 0.471 5.021 4.550 -0.000 0.000 0.335 234 Y C -0.760 175.127 175.900 -0.021 0.000 1.213 234 Y CA -1.128 56.936 58.100 -0.060 0.000 1.391 234 Y CB 0.742 39.175 38.460 -0.045 0.000 1.293 234 Y HN -0.044 nan 8.280 nan 0.000 0.557 235 V N 8.132 127.579 119.914 -0.779 0.000 2.482 235 V HA 0.305 4.425 4.120 -0.000 0.000 0.295 235 V C -2.348 173.170 176.094 -0.959 0.000 1.026 235 V CA -2.136 59.789 62.300 -0.625 0.000 0.856 235 V CB 1.561 33.196 31.823 -0.315 0.000 1.001 235 V HN 0.740 nan 8.190 nan 0.000 0.424 236 P HA 0.175 nan 4.420 nan 0.000 0.263 236 P C 1.089 178.267 177.300 -0.203 0.000 1.175 236 P CA 1.771 64.700 63.100 -0.285 0.000 0.761 236 P CB 0.588 32.288 31.700 -0.000 0.000 0.794 237 G N 1.651 110.392 108.800 -0.099 0.000 2.284 237 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.247 237 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.247 237 G C 0.314 175.120 174.900 -0.156 0.000 1.012 237 G CA 0.424 45.465 45.100 -0.099 0.000 0.618 237 G HN 0.856 nan 8.290 nan 0.000 0.521 238 T N -2.079 112.342 114.554 -0.221 0.000 2.918 238 T HA 0.624 4.974 4.350 -0.000 0.000 0.286 238 T C 1.351 175.931 174.700 -0.200 0.000 1.026 238 T CA 0.864 62.831 62.100 -0.222 0.000 1.031 238 T CB 1.764 70.512 68.868 -0.199 0.000 1.046 238 T HN 0.904 nan 8.240 nan 0.000 0.479 239 T N -0.781 113.610 114.554 -0.273 0.000 3.088 239 T HA 0.104 4.454 4.350 -0.000 0.000 0.259 239 T C 0.854 175.529 174.700 -0.043 0.000 1.122 239 T CA -0.178 61.783 62.100 -0.232 0.000 1.095 239 T CB -0.467 67.953 68.868 -0.747 0.000 0.930 239 T HN 0.565 nan 8.240 nan 0.000 0.508 240 N N 1.897 120.564 118.700 -0.054 0.000 2.395 240 N HA -0.048 4.692 4.740 -0.000 0.000 0.246 240 N C 0.158 175.699 175.510 0.051 0.000 1.246 240 N CA 0.500 53.518 53.050 -0.054 0.000 0.879 240 N CB -0.342 38.090 38.487 -0.092 0.000 1.098 240 N HN 0.367 nan 8.380 nan 0.000 0.444 241 H N -0.944 118.140 119.070 0.024 0.000 2.820 241 H HA -0.207 4.349 4.556 -0.000 0.000 0.295 241 H C -0.691 174.561 175.328 -0.126 0.000 1.187 241 H CA 0.662 56.652 56.048 -0.096 0.000 1.144 241 H CB -1.365 28.255 29.762 -0.237 0.000 1.354 241 H HN 0.558 nan 8.280 nan 0.000 0.395 242 D N 1.034 121.460 120.400 0.044 0.000 2.489 242 D HA 0.412 5.052 4.640 -0.000 0.000 0.237 242 D C 0.309 176.518 176.300 -0.151 0.000 1.212 242 D CA 0.150 54.138 54.000 -0.021 0.000 1.058 242 D CB -0.385 40.516 40.800 0.169 0.000 1.098 242 D HN 0.486 nan 8.370 nan 0.000 0.509 243 I N 1.064 121.445 120.570 -0.315 0.000 2.918 243 I HA 0.674 4.844 4.170 -0.000 0.000 0.301 243 I C -1.886 174.126 176.117 -0.175 0.000 1.312 243 I CA -0.674 60.457 61.300 -0.282 0.000 1.007 243 I CB 1.815 39.501 38.000 -0.523 0.000 1.281 243 I HN 0.280 nan 8.210 nan 0.000 0.440 244 A N 5.710 128.542 122.820 0.020 0.000 2.547 244 A HA 0.739 5.059 4.320 -0.000 0.000 0.297 244 A C -2.295 175.398 177.584 0.180 0.000 1.056 244 A CA -0.446 51.668 52.037 0.128 0.000 0.688 244 A CB 1.777 20.888 19.000 0.185 0.000 1.282 244 A HN 0.633 nan 8.150 nan 0.000 0.400 245 L N 2.123 123.449 121.223 0.172 0.000 2.305 245 L HA 0.779 5.119 4.340 -0.000 0.000 0.284 245 L C -1.618 175.360 176.870 0.181 0.000 1.013 245 L CA -0.469 54.453 54.840 0.136 0.000 0.819 245 L CB 1.165 43.187 42.059 -0.062 0.000 1.227 245 L HN 0.578 nan 8.230 nan 0.000 0.417 246 L N 5.121 126.495 121.223 0.251 0.000 2.317 246 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 246 L C -0.043 176.959 176.870 0.220 0.000 1.024 246 L CA -0.175 54.770 54.840 0.174 0.000 0.810 246 L CB 1.548 43.684 42.059 0.128 0.000 1.240 246 L HN 0.586 nan 8.230 nan 0.000 0.427 247 R N 3.400 123.905 120.500 0.008 0.000 2.255 247 R HA 0.545 4.885 4.340 -0.000 0.000 0.326 247 R C -1.060 175.047 176.300 -0.321 0.000 0.986 247 R CA -0.630 55.245 56.100 -0.375 0.000 0.847 247 R CB 0.678 30.691 30.300 -0.480 0.000 1.111 247 R HN 0.585 nan 8.270 nan 0.000 0.452 248 L N 4.683 125.707 121.223 -0.331 0.000 2.380 248 L HA 0.097 4.437 4.340 -0.000 0.000 0.273 248 L C 1.690 178.445 176.870 -0.192 0.000 1.138 248 L CA -0.617 54.108 54.840 -0.192 0.000 0.832 248 L CB 0.873 42.864 42.059 -0.114 0.000 1.124 248 L HN 0.699 nan 8.230 nan 0.000 0.454 249 H N 1.138 120.147 119.070 -0.103 0.000 2.319 249 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 249 H C 0.276 175.548 175.328 -0.094 0.000 1.092 249 H CA 1.300 57.293 56.048 -0.091 0.000 1.302 249 H CB 0.474 30.205 29.762 -0.051 0.000 1.373 249 H HN 0.502 nan 8.280 nan 0.000 0.497 250 Q N 0.405 120.241 119.800 0.060 0.000 2.375 250 Q HA 0.309 4.649 4.340 -0.000 0.000 0.271 250 Q C -2.372 173.617 176.000 -0.019 0.000 1.074 250 Q CA -2.206 53.602 55.803 0.008 0.000 0.808 250 Q CB 2.429 31.176 28.738 0.015 0.000 1.327 250 Q HN 0.143 nan 8.270 nan 0.000 0.441 251 P HA -0.010 nan 4.420 nan 0.000 0.270 251 P C -0.099 177.202 177.300 0.002 0.000 1.227 251 P CA -0.077 63.006 63.100 -0.028 0.000 0.788 251 P CB 0.422 32.112 31.700 -0.017 0.000 0.926 252 V N -1.281 118.643 119.914 0.017 0.000 3.096 252 V HA 0.505 4.625 4.120 -0.000 0.000 0.319 252 V C -0.097 176.020 176.094 0.038 0.000 1.082 252 V CA -0.895 61.426 62.300 0.035 0.000 1.022 252 V CB 1.559 33.415 31.823 0.054 0.000 1.103 252 V HN 0.205 nan 8.190 nan 0.000 0.455 253 V N 3.419 123.359 119.914 0.043 0.000 2.350 253 V HA 0.335 4.455 4.120 -0.000 0.000 0.276 253 V C 0.297 176.422 176.094 0.052 0.000 1.028 253 V CA -0.480 61.845 62.300 0.042 0.000 0.860 253 V CB 1.012 32.857 31.823 0.036 0.000 0.990 253 V HN 0.747 nan 8.190 nan 0.000 0.453 254 L N 5.656 126.911 121.223 0.054 0.000 2.525 254 L HA 0.275 4.615 4.340 -0.000 0.000 0.278 254 L C 0.777 177.677 176.870 0.049 0.000 1.218 254 L CA 0.733 55.609 54.840 0.060 0.000 0.878 254 L CB 0.384 42.481 42.059 0.062 0.000 1.127 254 L HN 0.885 nan 8.230 nan 0.000 0.492 255 T N -2.577 112.005 114.554 0.048 0.000 2.754 255 T HA 0.209 4.559 4.350 -0.000 0.000 0.296 255 T C 0.430 175.129 174.700 -0.002 0.000 1.205 255 T CA -0.760 61.363 62.100 0.038 0.000 1.009 255 T CB 1.569 70.480 68.868 0.072 0.000 1.368 255 T HN 0.423 nan 8.240 nan 0.000 0.509 256 D N -0.227 120.140 120.400 -0.056 0.000 2.182 256 D HA -0.039 4.601 4.640 -0.000 0.000 0.201 256 D C 1.276 177.356 176.300 -0.366 0.000 0.986 256 D CA 1.559 55.432 54.000 -0.213 0.000 0.847 256 D CB -0.184 40.434 40.800 -0.303 0.000 0.942 256 D HN 0.717 nan 8.370 nan 0.000 0.467 257 H N -1.850 117.194 119.070 -0.043 0.000 2.549 257 H HA 0.351 4.907 4.556 -0.000 0.000 0.279 257 H C -0.507 174.795 175.328 -0.044 0.000 1.018 257 H CA -0.177 55.835 56.048 -0.059 0.000 1.175 257 H CB 0.973 30.709 29.762 -0.043 0.000 1.485 257 H HN -0.191 nan 8.280 nan 0.000 0.543 258 V N 1.620 121.566 119.914 0.053 0.000 2.555 258 V HA 0.269 4.389 4.120 -0.000 0.000 0.283 258 V C -1.063 175.074 176.094 0.072 0.000 1.020 258 V CA -0.627 61.714 62.300 0.068 0.000 0.883 258 V CB 1.853 33.729 31.823 0.088 0.000 1.030 258 V HN -0.079 nan 8.190 nan 0.000 0.448 259 V N 6.993 126.965 119.914 0.097 0.000 2.888 259 V HA 0.574 4.694 4.120 -0.000 0.000 0.309 259 V C -2.400 173.893 176.094 0.331 0.000 1.114 259 V CA -1.680 60.725 62.300 0.176 0.000 0.940 259 V CB 3.512 35.438 31.823 0.171 0.000 1.021 259 V HN 0.606 nan 8.190 nan 0.000 0.426 260 P HA 0.265 nan 4.420 nan 0.000 0.274 260 P C -0.934 176.548 177.300 0.305 0.000 1.237 260 P CA -0.343 62.938 63.100 0.302 0.000 0.793 260 P CB 1.411 33.226 31.700 0.191 0.000 0.977 261 L N 2.817 124.103 121.223 0.106 0.000 2.357 261 L HA 0.299 4.639 4.340 -0.000 0.000 0.273 261 L C -0.344 176.435 176.870 -0.153 0.000 1.080 261 L CA -0.407 54.239 54.840 -0.324 0.000 0.803 261 L CB 0.555 42.208 42.059 -0.677 0.000 1.174 261 L HN 0.441 nan 8.230 nan 0.000 0.443 262 C N 4.270 123.455 119.300 -0.192 0.000 2.662 262 C HA 0.268 4.728 4.460 -0.000 0.000 0.420 262 C C 0.380 175.410 174.990 0.066 0.000 1.314 262 C CA -0.732 58.248 59.018 -0.063 0.000 1.963 262 C CB -0.210 27.423 27.740 -0.177 0.000 2.686 262 C HN 0.695 nan 8.230 nan 0.000 0.609 263 L N 6.980 128.269 121.223 0.111 0.000 2.270 263 L HA 0.415 4.755 4.340 -0.000 0.000 0.286 263 L C -1.767 175.217 176.870 0.190 0.000 1.059 263 L CA -1.284 53.642 54.840 0.144 0.000 0.839 263 L CB 0.264 42.388 42.059 0.109 0.000 1.221 263 L HN 0.540 nan 8.230 nan 0.000 0.431 264 P HA 0.085 nan 4.420 nan 0.000 0.271 264 P C -0.783 176.627 177.300 0.185 0.000 1.218 264 P CA -0.334 62.939 63.100 0.288 0.000 0.780 264 P CB 0.662 32.577 31.700 0.358 0.000 0.901 265 E N 1.976 122.257 120.200 0.134 0.000 2.415 265 E HA -0.042 4.308 4.350 -0.000 0.000 0.263 265 E C 1.389 178.066 176.600 0.128 0.000 0.995 265 E CA 0.153 56.611 56.400 0.097 0.000 0.915 265 E CB 0.587 30.311 29.700 0.040 0.000 0.951 265 E HN 0.481 nan 8.360 nan 0.000 0.449 266 R N 2.482 123.040 120.500 0.096 0.000 2.133 266 R HA -0.240 4.100 4.340 -0.000 0.000 0.245 266 R C 1.913 178.243 176.300 0.049 0.000 1.137 266 R CA 2.703 58.847 56.100 0.073 0.000 0.947 266 R CB -0.469 29.868 30.300 0.061 0.000 0.865 266 R HN 0.677 nan 8.270 nan 0.000 0.437 267 T N -1.672 112.914 114.554 0.054 0.000 2.881 267 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 267 T C 1.657 176.386 174.700 0.049 0.000 1.068 267 T CA 1.237 63.359 62.100 0.036 0.000 1.131 267 T CB -0.515 68.373 68.868 0.032 0.000 0.871 267 T HN 0.423 nan 8.240 nan 0.000 0.479 268 F N 1.911 121.802 119.950 -0.099 0.000 2.206 268 F HA 0.141 4.668 4.527 -0.000 0.000 0.298 268 F C 2.598 178.280 175.800 -0.197 0.000 1.090 268 F CA 1.082 58.983 58.000 -0.165 0.000 1.323 268 F CB -0.686 38.191 39.000 -0.206 0.000 1.028 268 F HN 0.193 nan 8.300 nan 0.000 0.492 269 S N 0.054 115.672 115.700 -0.138 0.000 2.368 269 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 269 S C 1.938 176.368 174.600 -0.283 0.000 1.030 269 S CA 1.794 59.828 58.200 -0.276 0.000 0.999 269 S CB -0.465 62.691 63.200 -0.074 0.000 0.844 269 S HN 0.642 nan 8.310 nan 0.000 0.459 270 E N -0.013 120.084 120.200 -0.172 0.000 2.216 270 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 270 E C 2.284 178.847 176.600 -0.062 0.000 0.988 270 E CA 0.657 56.967 56.400 -0.150 0.000 0.834 270 E CB -0.037 29.612 29.700 -0.086 0.000 0.772 270 E HN 0.491 nan 8.360 nan 0.000 0.479 271 R N 0.032 120.494 120.500 -0.063 0.000 2.156 271 R HA 0.023 4.363 4.340 -0.000 0.000 0.207 271 R C 1.488 177.789 176.300 0.002 0.000 1.040 271 R CA 1.361 57.475 56.100 0.024 0.000 1.013 271 R CB 0.329 30.602 30.300 -0.045 0.000 0.931 271 R HN -0.035 nan 8.270 nan 0.000 0.465 272 T N 0.237 114.627 114.554 -0.273 0.000 3.182 272 T HA 0.208 4.558 4.350 -0.000 0.000 0.244 272 T C 1.591 175.969 174.700 -0.536 0.000 0.981 272 T CA 0.073 61.896 62.100 -0.462 0.000 1.182 272 T CB -0.009 68.327 68.868 -0.887 0.000 1.043 272 T HN 0.006 nan 8.240 nan 0.000 0.424 273 L N 1.582 122.313 121.223 -0.819 0.000 2.079 273 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 273 L C 2.936 179.569 176.870 -0.395 0.000 1.081 273 L CA 1.451 55.927 54.840 -0.606 0.000 0.752 273 L CB -0.695 41.003 42.059 -0.601 0.000 0.896 273 L HN 0.284 nan 8.230 nan 0.000 0.433 274 A N -0.496 122.056 122.820 -0.446 0.000 2.067 274 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 274 A C 1.664 178.829 177.584 -0.698 0.000 1.158 274 A CA 1.118 52.780 52.037 -0.625 0.000 0.661 274 A CB -0.556 17.996 19.000 -0.746 0.000 0.801 274 A HN 0.393 nan 8.150 nan 0.000 0.452 275 F N -0.704 119.085 119.950 -0.270 0.000 2.732 275 F HA 0.209 4.736 4.527 -0.000 0.000 0.303 275 F C 0.543 176.256 175.800 -0.146 0.000 1.110 275 F CA -0.277 57.605 58.000 -0.197 0.000 1.355 275 F CB 0.053 38.951 39.000 -0.170 0.000 1.081 275 F HN -0.177 nan 8.300 nan 0.000 0.565 276 V N 2.164 122.054 119.914 -0.040 0.000 2.439 276 V HA 0.067 4.187 4.120 -0.000 0.000 0.271 276 V C 1.646 177.744 176.094 0.007 0.000 1.040 276 V CA -0.317 61.999 62.300 0.028 0.000 1.002 276 V CB 0.821 32.666 31.823 0.037 0.000 1.000 276 V HN 0.289 nan 8.190 nan 0.000 0.477 277 R N 3.123 123.653 120.500 0.049 0.000 2.132 277 R HA -0.146 4.194 4.340 -0.000 0.000 0.233 277 R C 0.350 176.579 176.300 -0.118 0.000 1.125 277 R CA 1.819 57.893 56.100 -0.042 0.000 0.914 277 R CB -0.103 30.238 30.300 0.068 0.000 0.845 277 R HN 0.505 nan 8.270 nan 0.000 0.431 278 F N -0.969 119.003 119.950 0.036 0.000 2.457 278 F HA 0.320 4.847 4.527 -0.000 0.000 0.330 278 F C 0.400 176.222 175.800 0.037 0.000 1.069 278 F CA -0.351 57.672 58.000 0.039 0.000 1.009 278 F CB 1.678 40.720 39.000 0.071 0.000 1.276 278 F HN -0.156 nan 8.300 nan 0.000 0.492 279 S N 0.416 116.214 115.700 0.164 0.000 2.565 279 S HA 0.609 5.079 4.470 -0.000 0.000 0.269 279 S C -1.362 173.211 174.600 -0.045 0.000 1.153 279 S CA -0.832 57.366 58.200 -0.004 0.000 0.835 279 S CB 1.591 64.516 63.200 -0.458 0.000 1.122 279 S HN 0.373 nan 8.310 nan 0.000 0.462 280 L N 2.253 123.471 121.223 -0.009 0.000 2.325 280 L HA 0.789 5.129 4.340 -0.000 0.000 0.279 280 L C -0.421 176.404 176.870 -0.074 0.000 1.054 280 L CA -0.899 53.928 54.840 -0.022 0.000 0.804 280 L CB 1.375 43.415 42.059 -0.032 0.000 1.200 280 L HN 0.542 nan 8.230 nan 0.000 0.436 281 V N -0.301 119.605 119.914 -0.014 0.000 2.823 281 V HA 0.942 5.062 4.120 -0.000 0.000 0.312 281 V C -0.354 175.765 176.094 0.040 0.000 1.072 281 V CA -0.456 61.874 62.300 0.050 0.000 0.937 281 V CB 1.746 33.651 31.823 0.137 0.000 1.013 281 V HN 0.889 nan 8.190 nan 0.000 0.430 282 S N 1.040 116.758 115.700 0.030 0.000 2.588 282 S HA 1.052 5.522 4.470 -0.000 0.000 0.269 282 S C -0.203 174.323 174.600 -0.123 0.000 1.157 282 S CA -0.182 57.976 58.200 -0.070 0.000 0.824 282 S CB 1.423 64.549 63.200 -0.124 0.000 1.126 282 S HN 2.534 nan 8.310 nan 0.000 0.464 283 G N -0.571 108.055 108.800 -0.289 0.000 2.315 283 G HA2 0.389 4.349 3.960 -0.000 0.000 0.294 283 G HA3 0.389 4.349 3.960 -0.000 0.000 0.294 283 G C -1.577 173.073 174.900 -0.416 0.000 1.300 283 G CA -0.692 44.222 45.100 -0.309 0.000 0.843 283 G HN 0.649 nan 8.290 nan 0.000 0.527 284 W N 1.127 122.432 121.300 0.009 0.000 2.966 284 W HA 0.402 5.062 4.660 -0.000 0.000 0.406 284 W C 1.108 177.628 176.519 0.000 0.000 1.027 284 W CA -0.139 57.201 57.345 -0.008 0.000 1.930 284 W CB 0.780 30.231 29.460 -0.015 0.000 1.144 284 W HN 0.841 nan 8.180 nan 0.000 0.626 285 G N 1.162 110.051 108.800 0.148 0.000 2.631 285 G HA2 0.095 4.055 3.960 -0.000 0.000 0.271 285 G HA3 0.095 4.055 3.960 -0.000 0.000 0.271 285 G C 0.106 175.054 174.900 0.080 0.000 1.302 285 G CA -0.415 44.751 45.100 0.110 0.000 1.002 285 G HN 0.058 nan 8.290 nan 0.000 0.519 286 Q N -1.062 118.773 119.800 0.059 0.000 2.333 286 Q HA 0.063 4.403 4.340 -0.000 0.000 0.299 286 Q C 1.083 177.105 176.000 0.037 0.000 1.067 286 Q CA 0.021 55.850 55.803 0.044 0.000 0.943 286 Q CB 0.814 29.572 28.738 0.032 0.000 1.233 286 Q HN 0.387 nan 8.270 nan 0.000 0.401 287 L N 2.203 123.444 121.223 0.031 0.000 2.558 287 L HA 0.156 4.496 4.340 -0.000 0.000 0.225 287 L C 0.178 177.059 176.870 0.018 0.000 1.128 287 L CA 0.461 55.314 54.840 0.023 0.000 0.868 287 L CB 0.174 42.244 42.059 0.019 0.000 1.006 287 L HN 0.455 nan 8.230 nan 0.000 0.454 288 L N -2.122 119.112 121.223 0.018 0.000 2.491 288 L HA 0.224 4.564 4.340 -0.000 0.000 0.254 288 L C 0.449 177.327 176.870 0.013 0.000 1.048 288 L CA -0.569 54.279 54.840 0.013 0.000 0.855 288 L CB 1.964 44.029 42.059 0.010 0.000 1.466 288 L HN -0.275 nan 8.230 nan 0.000 0.409 289 D N 0.628 121.033 120.400 0.008 0.000 2.088 289 D HA -0.134 4.506 4.640 -0.000 0.000 0.191 289 D C 1.071 177.375 176.300 0.006 0.000 0.992 289 D CA 1.776 55.779 54.000 0.005 0.000 0.831 289 D CB 0.396 41.195 40.800 -0.001 0.000 0.973 289 D HN 0.400 nan 8.370 nan 0.000 0.447 290 R N -0.075 120.428 120.500 0.004 0.000 2.694 290 R HA 0.438 4.778 4.340 -0.000 0.000 0.334 290 R C 0.760 177.064 176.300 0.007 0.000 1.143 290 R CA -0.176 55.926 56.100 0.005 0.000 1.073 290 R CB 0.918 31.218 30.300 0.001 0.000 1.366 290 R HN 0.017 nan 8.270 nan 0.000 0.577 291 G N 0.606 109.412 108.800 0.010 0.000 2.537 291 G HA2 0.513 4.473 3.960 -0.000 0.000 0.297 291 G HA3 0.513 4.473 3.960 -0.000 0.000 0.297 291 G C -0.343 174.567 174.900 0.016 0.000 1.310 291 G CA -0.569 44.538 45.100 0.012 0.000 1.027 291 G HN 0.274 nan 8.290 nan 0.000 0.505 292 A N -0.316 122.514 122.820 0.017 0.000 2.445 292 A HA 0.545 4.865 4.320 -0.000 0.000 0.242 292 A C 1.129 178.732 177.584 0.033 0.000 1.075 292 A CA 0.489 52.539 52.037 0.022 0.000 0.777 292 A CB -0.231 18.780 19.000 0.019 0.000 1.013 292 A HN 1.356 nan 8.150 nan 0.000 0.493 293 T N -0.258 114.321 114.554 0.042 0.000 2.828 293 T HA 0.597 4.947 4.350 -0.000 0.000 0.290 293 T C 0.464 175.212 174.700 0.079 0.000 1.019 293 T CA -0.149 61.992 62.100 0.068 0.000 1.031 293 T CB 0.853 69.769 68.868 0.081 0.000 1.001 293 T HN 1.482 nan 8.240 nan 0.000 0.531 294 A N 1.076 123.968 122.820 0.120 0.000 2.296 294 A HA 0.593 4.913 4.320 -0.000 0.000 0.264 294 A C 1.187 178.875 177.584 0.173 0.000 1.097 294 A CA -0.761 51.355 52.037 0.131 0.000 0.811 294 A CB -0.031 19.048 19.000 0.132 0.000 1.072 294 A HN 0.956 nan 8.150 nan 0.000 0.495 295 L N -1.062 120.240 121.223 0.133 0.000 2.500 295 L HA 0.208 4.548 4.340 -0.000 0.000 0.219 295 L C 0.493 177.452 176.870 0.149 0.000 1.057 295 L CA 0.648 55.545 54.840 0.095 0.000 0.854 295 L CB 0.063 42.148 42.059 0.042 0.000 1.078 295 L HN 0.750 nan 8.230 nan 0.000 0.480 296 E N 0.666 120.933 120.200 0.112 0.000 2.256 296 E HA 0.275 4.625 4.350 -0.000 0.000 0.267 296 E C -1.144 175.380 176.600 -0.127 0.000 0.892 296 E CA -1.041 55.342 56.400 -0.029 0.000 0.775 296 E CB 2.946 32.533 29.700 -0.187 0.000 1.207 296 E HN -0.147 nan 8.360 nan 0.000 0.420 297 L N 3.249 124.286 121.223 -0.310 0.000 2.667 297 L HA -0.040 4.300 4.340 -0.000 0.000 0.278 297 L C -0.607 176.032 176.870 -0.385 0.000 1.217 297 L CA 1.074 55.516 54.840 -0.662 0.000 0.935 297 L CB -0.040 41.661 42.059 -0.597 0.000 1.193 297 L HN 0.483 nan 8.230 nan 0.000 0.493 298 M N 5.330 124.706 119.600 -0.374 0.000 2.478 298 M HA 0.508 4.988 4.480 -0.000 0.000 0.327 298 M C -0.466 175.730 176.300 -0.173 0.000 1.187 298 M CA -0.470 54.715 55.300 -0.191 0.000 1.022 298 M CB 1.544 34.068 32.600 -0.127 0.000 1.629 298 M HN 0.426 nan 8.290 nan 0.000 0.461 299 V N 3.618 123.472 119.914 -0.100 0.000 3.049 299 V HA 0.815 4.935 4.120 -0.000 0.000 0.309 299 V C -2.173 173.913 176.094 -0.014 0.000 1.148 299 V CA -0.759 61.499 62.300 -0.070 0.000 0.990 299 V CB 2.816 34.588 31.823 -0.086 0.000 1.039 299 V HN 0.794 nan 8.190 nan 0.000 0.430 300 L N 4.246 125.483 121.223 0.024 0.000 2.434 300 L HA 0.605 4.945 4.340 -0.000 0.000 0.260 300 L C -0.835 176.105 176.870 0.117 0.000 0.983 300 L CA -0.217 54.671 54.840 0.080 0.000 0.820 300 L CB 2.272 44.401 42.059 0.117 0.000 1.361 300 L HN 0.829 nan 8.230 nan 0.000 0.410 301 N N 3.276 122.087 118.700 0.184 0.000 2.469 301 N HA 0.607 5.347 4.740 -0.000 0.000 0.253 301 N C -1.449 174.331 175.510 0.451 0.000 0.970 301 N CA -0.398 52.811 53.050 0.265 0.000 0.940 301 N CB 1.343 39.948 38.487 0.198 0.000 1.128 301 N HN 0.514 nan 8.380 nan 0.000 0.503 302 V N 2.025 122.122 119.914 0.305 0.000 2.604 302 V HA 0.704 4.824 4.120 -0.000 0.000 0.305 302 V C -2.588 173.421 176.094 -0.142 0.000 1.043 302 V CA -2.238 60.139 62.300 0.128 0.000 0.888 302 V CB 1.660 33.528 31.823 0.076 0.000 0.995 302 V HN 0.508 nan 8.190 nan 0.000 0.429 303 P HA 0.410 nan 4.420 nan 0.000 0.282 303 P C -0.883 176.175 177.300 -0.402 0.000 1.249 303 P CA -0.509 62.082 63.100 -0.848 0.000 0.806 303 P CB 1.602 32.614 31.700 -1.146 0.000 0.984 304 R N 2.138 122.454 120.500 -0.306 0.000 2.457 304 R HA 0.577 4.917 4.340 -0.000 0.000 0.284 304 R C -0.743 175.393 176.300 -0.274 0.000 1.024 304 R CA -0.446 55.533 56.100 -0.201 0.000 1.025 304 R CB 0.260 30.404 30.300 -0.260 0.000 1.063 304 R HN 0.369 nan 8.270 nan 0.000 0.493 305 L N 2.939 124.005 121.223 -0.262 0.000 2.341 305 L HA 0.458 4.798 4.340 -0.000 0.000 0.267 305 L C -0.415 176.310 176.870 -0.242 0.000 1.009 305 L CA -0.771 53.881 54.840 -0.313 0.000 0.819 305 L CB 1.947 43.702 42.059 -0.507 0.000 1.323 305 L HN 0.585 nan 8.230 nan 0.000 0.425 306 M N 0.566 120.038 119.600 -0.214 0.000 2.238 306 M HA 0.112 4.592 4.480 -0.000 0.000 0.347 306 M C 1.341 177.556 176.300 -0.142 0.000 1.173 306 M CA 0.239 55.437 55.300 -0.171 0.000 1.147 306 M CB 0.829 33.347 32.600 -0.136 0.000 1.547 306 M HN 0.691 nan 8.290 nan 0.000 0.455 307 T N 1.507 115.999 114.554 -0.103 0.000 2.822 307 T HA -0.197 4.153 4.350 -0.000 0.000 0.270 307 T C 1.627 176.291 174.700 -0.060 0.000 1.064 307 T CA 1.692 63.749 62.100 -0.071 0.000 1.131 307 T CB -0.110 68.735 68.868 -0.038 0.000 0.858 307 T HN 0.732 nan 8.240 nan 0.000 0.483 308 Q N 0.477 120.241 119.800 -0.059 0.000 2.437 308 Q HA -0.099 4.241 4.340 -0.000 0.000 0.210 308 Q C 0.767 176.741 176.000 -0.043 0.000 0.972 308 Q CA 1.203 56.982 55.803 -0.040 0.000 0.903 308 Q CB -0.019 28.696 28.738 -0.037 0.000 0.967 308 Q HN 0.352 nan 8.270 nan 0.000 0.486 309 D N -0.142 120.212 120.400 -0.076 0.000 2.407 309 D HA 0.045 4.685 4.640 -0.000 0.000 0.208 309 D C 1.318 177.562 176.300 -0.093 0.000 1.083 309 D CA -0.086 53.867 54.000 -0.079 0.000 0.844 309 D CB -0.047 40.679 40.800 -0.123 0.000 0.967 309 D HN 0.269 nan 8.370 nan 0.000 0.506 310 c N 0.143 118.674 118.600 -0.115 0.000 2.411 310 c HA -0.026 4.544 4.570 -0.000 0.000 0.279 310 c C 2.009 176.175 174.090 0.127 0.000 1.288 310 c CA 0.812 57.083 56.329 -0.097 0.000 1.764 310 c CB -0.812 41.645 42.510 -0.089 0.000 1.974 310 c HN 0.251 nan 8.230 nan 0.000 0.498 311 L N -0.451 120.825 121.223 0.088 0.000 2.766 311 L HA 0.157 4.497 4.340 -0.000 0.000 0.242 311 L C 2.306 179.201 176.870 0.041 0.000 1.136 311 L CA 0.192 55.075 54.840 0.073 0.000 0.933 311 L CB -0.425 41.672 42.059 0.063 0.000 1.241 311 L HN 0.288 nan 8.230 nan 0.000 0.522 312 Q N -0.003 119.832 119.800 0.058 0.000 2.181 312 Q HA -0.198 4.142 4.340 -0.000 0.000 0.205 312 Q C 1.460 177.476 176.000 0.028 0.000 0.980 312 Q CA 1.178 57.003 55.803 0.037 0.000 0.862 312 Q CB 0.145 28.902 28.738 0.031 0.000 0.905 312 Q HN 0.421 nan 8.270 nan 0.000 0.429 313 Q N -0.260 119.567 119.800 0.044 0.000 2.365 313 Q HA 0.111 4.451 4.340 -0.000 0.000 0.203 313 Q C 0.433 176.369 176.000 -0.106 0.000 0.929 313 Q CA 0.043 55.838 55.803 -0.012 0.000 0.948 313 Q CB 0.617 29.354 28.738 -0.001 0.000 1.043 313 Q HN 0.086 nan 8.270 nan 0.000 0.505 318 G N 1.429 110.248 108.800 0.031 0.000 2.430 318 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.216 318 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.216 318 G C 0.605 175.517 174.900 0.021 0.000 1.146 318 G CA 0.900 46.019 45.100 0.031 0.000 0.793 318 G HN 0.707 nan 8.290 nan 0.000 0.537 319 D N 0.893 121.296 120.400 0.005 0.000 2.504 319 D HA 0.193 4.833 4.640 -0.000 0.000 0.243 319 D C 0.547 176.828 176.300 -0.032 0.000 1.203 319 D CA -0.165 53.826 54.000 -0.016 0.000 0.847 319 D CB -0.203 40.582 40.800 -0.024 0.000 0.973 319 D HN 0.165 nan 8.370 nan 0.000 0.490 320 S N 0.398 116.092 115.700 -0.010 0.000 2.646 320 S HA 0.543 5.013 4.470 -0.000 0.000 0.276 320 S C -2.251 172.310 174.600 -0.065 0.000 1.222 320 S CA -1.416 56.773 58.200 -0.018 0.000 1.014 320 S CB 1.148 64.395 63.200 0.079 0.000 0.991 320 S HN 0.088 nan 8.310 nan 0.000 0.533 321 P HA 0.184 nan 4.420 nan 0.000 0.268 321 P C -0.705 176.557 177.300 -0.064 0.000 1.208 321 P CA -0.300 62.577 63.100 -0.371 0.000 0.777 321 P CB 0.315 31.379 31.700 -1.060 0.000 0.875 322 N N 1.708 120.398 118.700 -0.017 0.000 2.455 322 N HA 0.250 4.990 4.740 -0.000 0.000 0.280 322 N C -0.045 175.578 175.510 0.188 0.000 1.055 322 N CA -0.398 52.711 53.050 0.098 0.000 0.961 322 N CB 0.672 39.184 38.487 0.041 0.000 1.121 322 N HN 0.318 nan 8.380 nan 0.000 0.476 323 I N 1.756 122.466 120.570 0.233 0.000 2.505 323 I HA -0.018 4.152 4.170 -0.000 0.000 0.287 323 I C 1.571 177.768 176.117 0.134 0.000 1.104 323 I CA -0.047 61.392 61.300 0.232 0.000 1.387 323 I CB 0.088 38.173 38.000 0.141 0.000 1.404 323 I HN 0.495 nan 8.210 nan 0.000 0.528 324 T N 1.919 116.552 114.554 0.132 0.000 2.888 324 T HA 0.181 4.531 4.350 -0.000 0.000 0.283 324 T C 1.101 175.827 174.700 0.044 0.000 1.013 324 T CA -0.646 61.505 62.100 0.086 0.000 0.938 324 T CB 1.046 69.981 68.868 0.111 0.000 1.298 324 T HN 0.666 nan 8.240 nan 0.000 0.580 325 E N -0.178 120.011 120.200 -0.017 0.000 2.478 325 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 325 E C 0.386 176.790 176.600 -0.326 0.000 1.046 325 E CA 0.835 57.127 56.400 -0.180 0.000 0.870 325 E CB -0.444 29.108 29.700 -0.246 0.000 0.818 325 E HN 0.814 nan 8.360 nan 0.000 0.527 326 Y N 0.656 120.911 120.300 -0.075 0.000 2.532 326 Y HA 0.381 4.931 4.550 -0.000 0.000 0.283 326 Y C 0.868 176.785 175.900 0.030 0.000 1.181 326 Y CA 0.061 58.113 58.100 -0.079 0.000 1.256 326 Y CB 0.158 38.473 38.460 -0.242 0.000 1.112 326 Y HN -0.071 nan 8.280 nan 0.000 0.521 327 M N -0.482 119.188 119.600 0.118 0.000 2.667 327 M HA 0.511 4.991 4.480 -0.000 0.000 0.286 327 M C -1.383 174.988 176.300 0.118 0.000 1.270 327 M CA -1.050 54.310 55.300 0.099 0.000 0.826 327 M CB 3.089 35.758 32.600 0.116 0.000 1.743 327 M HN -0.018 nan 8.290 nan 0.000 0.460 328 F N -1.208 118.718 119.950 -0.040 0.000 2.686 328 F HA 0.822 5.349 4.527 -0.000 0.000 0.311 328 F C -1.863 173.888 175.800 -0.083 0.000 1.128 328 F CA -1.343 56.598 58.000 -0.100 0.000 0.946 328 F CB 0.815 39.720 39.000 -0.158 0.000 1.336 328 F HN 0.550 nan 8.300 nan 0.000 0.457 329 c N 2.346 121.010 118.600 0.106 0.000 2.391 329 c HA 1.009 5.579 4.570 -0.000 0.000 0.339 329 c C 0.070 174.232 174.090 0.120 0.000 1.205 329 c CA 0.219 56.541 56.329 -0.013 0.000 1.937 329 c CB 0.421 42.816 42.510 -0.190 0.000 2.341 329 c HN 1.137 nan 8.230 nan 0.000 0.516 330 A N 1.945 124.846 122.820 0.136 0.000 2.604 330 A HA 0.958 5.278 4.320 -0.000 0.000 0.295 330 A C -0.317 177.390 177.584 0.205 0.000 1.067 330 A CA 0.370 52.480 52.037 0.122 0.000 0.683 330 A CB 1.050 20.158 19.000 0.181 0.000 1.281 330 A HN 2.311 nan 8.150 nan 0.000 0.407 331 G N -0.629 108.197 108.800 0.043 0.000 2.280 331 G HA2 0.416 4.376 3.960 -0.000 0.000 0.277 331 G HA3 0.416 4.376 3.960 -0.000 0.000 0.277 331 G C -1.674 173.118 174.900 -0.180 0.000 1.288 331 G CA -0.374 44.759 45.100 0.055 0.000 1.075 331 G HN 1.416 nan 8.290 nan 0.000 0.480 332 Y N -0.001 120.447 120.300 0.246 0.000 2.462 332 Y HA 0.587 5.137 4.550 -0.000 0.000 0.346 332 Y C 1.241 176.960 175.900 -0.302 0.000 0.976 332 Y CA -0.063 58.075 58.100 0.062 0.000 1.044 332 Y CB 2.556 41.051 38.460 0.058 0.000 1.230 332 Y HN 0.791 nan 8.280 nan 0.000 0.455 333 S N -1.652 113.834 115.700 -0.358 0.000 2.577 333 S HA -0.024 4.446 4.470 -0.000 0.000 0.219 333 S C 0.302 174.793 174.600 -0.182 0.000 0.962 333 S CA 0.126 58.013 58.200 -0.522 0.000 0.921 333 S CB -0.361 62.416 63.200 -0.705 0.000 0.789 333 S HN 0.718 nan 8.310 nan 0.000 0.497 334 D N 0.823 121.197 120.400 -0.043 0.000 2.370 334 D HA 0.293 4.933 4.640 -0.000 0.000 0.230 334 D C 1.297 177.585 176.300 -0.019 0.000 1.143 334 D CA 0.226 54.213 54.000 -0.021 0.000 0.834 334 D CB -0.652 40.151 40.800 0.005 0.000 0.944 334 D HN 0.407 nan 8.370 nan 0.000 0.504 335 G N 0.181 108.971 108.800 -0.017 0.000 2.155 335 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.257 335 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.257 335 G C 1.102 176.000 174.900 -0.004 0.000 0.983 335 G CA 1.025 46.122 45.100 -0.005 0.000 0.676 335 G HN 0.673 nan 8.290 nan 0.000 0.528 336 S N -1.065 114.630 115.700 -0.009 0.000 2.438 336 S HA 0.354 4.824 4.470 -0.000 0.000 0.220 336 S C 0.826 175.414 174.600 -0.020 0.000 1.045 336 S CA 1.105 59.282 58.200 -0.040 0.000 0.940 336 S CB 0.392 63.525 63.200 -0.112 0.000 0.863 336 S HN 0.483 nan 8.310 nan 0.000 0.539 337 K N 1.252 121.663 120.400 0.018 0.000 2.397 337 K HA 0.686 5.006 4.320 -0.000 0.000 0.253 337 K C -1.728 175.008 176.600 0.226 0.000 0.932 337 K CA -0.517 55.829 56.287 0.099 0.000 0.795 337 K CB 1.827 34.345 32.500 0.030 0.000 1.159 337 K HN 0.346 nan 8.250 nan 0.000 0.424 338 D N 0.376 120.877 120.400 0.168 0.000 2.725 338 D HA 0.143 4.782 4.640 -0.000 0.000 0.292 338 D C -1.077 175.304 176.300 0.136 0.000 1.288 338 D CA -0.403 53.702 54.000 0.175 0.000 0.784 338 D CB 1.243 42.117 40.800 0.124 0.000 1.308 338 D HN 0.404 nan 8.370 nan 0.000 0.429 339 S N -0.356 115.427 115.700 0.139 0.000 2.669 339 S HA 0.747 5.217 4.470 -0.000 0.000 0.270 339 S C 0.062 174.685 174.600 0.038 0.000 1.225 339 S CA -0.549 57.715 58.200 0.106 0.000 0.991 339 S CB 1.362 64.656 63.200 0.158 0.000 0.987 339 S HN 0.792 nan 8.310 nan 0.000 0.552 340 c N -0.091 118.530 118.600 0.034 0.000 3.316 340 c HA 0.537 5.107 4.570 -0.000 0.000 0.360 340 c C -1.176 172.934 174.090 0.034 0.000 1.560 340 c CA -0.891 55.452 56.329 0.022 0.000 1.229 340 c CB 0.630 43.157 42.510 0.028 0.000 1.823 340 c HN 1.036 nan 8.230 nan 0.000 0.440 341 K N 1.091 121.511 120.400 0.033 0.000 2.472 341 K HA 0.385 4.705 4.320 -0.000 0.000 0.280 341 K C 0.968 177.604 176.600 0.061 0.000 1.028 341 K CA 1.563 57.878 56.287 0.047 0.000 1.045 341 K CB 0.075 32.595 32.500 0.033 0.000 0.902 341 K HN 1.268 nan 8.250 nan 0.000 0.478 342 G N 2.867 111.714 108.800 0.078 0.000 2.218 342 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 342 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 342 G C 0.408 175.367 174.900 0.099 0.000 0.994 342 G CA -0.053 45.095 45.100 0.080 0.000 0.637 342 G HN 0.675 nan 8.290 nan 0.000 0.505 343 D N 1.192 121.647 120.400 0.092 0.000 2.350 343 D HA 0.203 4.843 4.640 -0.000 0.000 0.213 343 D C 1.333 177.692 176.300 0.097 0.000 1.031 343 D CA 0.739 54.796 54.000 0.095 0.000 0.861 343 D CB 0.193 41.041 40.800 0.080 0.000 0.926 343 D HN 0.408 nan 8.370 nan 0.000 0.520 344 S N -0.291 115.468 115.700 0.098 0.000 2.561 344 S HA 0.265 4.735 4.470 -0.000 0.000 0.294 344 S C 1.622 176.245 174.600 0.039 0.000 1.294 344 S CA 0.697 58.954 58.200 0.095 0.000 1.055 344 S CB 0.864 64.155 63.200 0.151 0.000 0.819 344 S HN 0.455 nan 8.310 nan 0.000 0.503 345 G N 1.697 110.534 108.800 0.062 0.000 2.225 345 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.254 345 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.254 345 G C 0.414 175.393 174.900 0.131 0.000 0.988 345 G CA -0.066 45.079 45.100 0.075 0.000 0.625 345 G HN 1.193 nan 8.290 nan 0.000 0.527 346 G N 0.923 109.809 108.800 0.143 0.000 2.606 346 G HA2 0.572 4.532 3.960 -0.000 0.000 0.252 346 G HA3 0.572 4.532 3.960 -0.000 0.000 0.252 346 G C -1.731 173.281 174.900 0.187 0.000 1.206 346 G CA -0.199 44.995 45.100 0.157 0.000 0.861 346 G HN 0.337 nan 8.290 nan 0.000 0.561 347 P HA 0.113 nan 4.420 nan 0.000 0.277 347 P C -0.894 176.528 177.300 0.204 0.000 1.240 347 P CA -0.168 63.045 63.100 0.188 0.000 0.798 347 P CB 1.145 32.938 31.700 0.154 0.000 0.979 348 H N 1.720 120.847 119.070 0.095 0.000 2.718 348 H HA 0.582 5.137 4.556 -0.000 0.000 0.295 348 H C -1.514 173.871 175.328 0.095 0.000 1.051 348 H CA -0.646 55.419 56.048 0.029 0.000 1.260 348 H CB 0.564 30.260 29.762 -0.109 0.000 1.403 348 H HN 0.418 nan 8.280 nan 0.000 0.488 349 A N 4.117 126.968 122.820 0.052 0.000 2.324 349 A HA 0.617 4.937 4.320 -0.000 0.000 0.330 349 A C -0.409 177.371 177.584 0.327 0.000 1.165 349 A CA -0.614 51.527 52.037 0.173 0.000 0.813 349 A CB 1.027 20.090 19.000 0.104 0.000 1.197 349 A HN 0.679 nan 8.150 nan 0.000 0.484 350 T N 2.129 116.946 114.554 0.440 0.000 2.848 350 T HA 0.390 4.740 4.350 -0.000 0.000 0.285 350 T C -0.662 174.226 174.700 0.313 0.000 0.995 350 T CA -0.298 62.026 62.100 0.372 0.000 0.970 350 T CB 0.790 69.772 68.868 0.191 0.000 0.976 350 T HN 0.719 nan 8.240 nan 0.000 0.441 351 H N 2.569 121.526 119.070 -0.189 0.000 2.467 351 H HA 0.471 5.027 4.556 -0.000 0.000 0.331 351 H C -1.796 173.448 175.328 -0.140 0.000 1.120 351 H CA -0.385 55.206 56.048 -0.762 0.000 1.270 351 H CB 0.934 29.832 29.762 -1.440 0.000 1.466 351 H HN 0.683 nan 8.280 nan 0.000 0.504 352 Y N 4.469 124.301 120.300 -0.781 0.000 2.323 352 Y HA 0.177 4.727 4.550 -0.000 0.000 0.322 352 Y C -0.184 175.479 175.900 -0.395 0.000 1.133 352 Y CA -0.789 57.079 58.100 -0.387 0.000 1.093 352 Y CB 0.677 39.091 38.460 -0.075 0.000 1.203 352 Y HN 0.922 nan 8.280 nan 0.000 0.427 353 R N 4.313 124.329 120.500 -0.806 0.000 3.158 353 R HA -0.227 4.113 4.340 -0.000 0.000 0.244 353 R C 1.055 177.166 176.300 -0.316 0.000 0.900 353 R CA 1.351 57.144 56.100 -0.511 0.000 0.618 353 R CB -1.545 28.439 30.300 -0.527 0.000 1.061 353 R HN 1.484 nan 8.270 nan 0.000 0.471 354 G N -1.349 107.227 108.800 -0.373 0.000 2.184 354 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.264 354 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.264 354 G C 0.182 174.968 174.900 -0.190 0.000 0.975 354 G CA 0.676 45.713 45.100 -0.104 0.000 0.642 354 G HN 0.470 nan 8.290 nan 0.000 0.536 355 T N -0.240 114.111 114.554 -0.339 0.000 2.863 355 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 355 T C -0.673 173.789 174.700 -0.398 0.000 1.009 355 T CA -0.430 61.513 62.100 -0.262 0.000 0.989 355 T CB 1.452 70.181 68.868 -0.232 0.000 1.004 355 T HN 0.306 nan 8.240 nan 0.000 0.455 356 W N 2.183 123.368 121.300 -0.192 0.000 2.390 356 W HA 0.589 5.249 4.660 -0.000 0.000 0.312 356 W C -0.817 175.462 176.519 -0.399 0.000 1.123 356 W CA -0.564 56.692 57.345 -0.148 0.000 1.202 356 W CB 0.652 30.019 29.460 -0.154 0.000 1.251 356 W HN 0.580 nan 8.180 nan 0.000 0.511 357 Y N 2.940 123.326 120.300 0.144 0.000 2.462 357 Y HA 0.410 4.960 4.550 -0.000 0.000 0.346 357 Y C -0.212 175.726 175.900 0.064 0.000 0.976 357 Y CA -1.551 56.599 58.100 0.084 0.000 1.044 357 Y CB 1.143 39.712 38.460 0.182 0.000 1.230 357 Y HN 0.119 nan 8.280 nan 0.000 0.455 358 L N 2.867 124.194 121.223 0.173 0.000 2.418 358 L HA 0.274 4.614 4.340 -0.000 0.000 0.274 358 L C 0.792 177.785 176.870 0.205 0.000 1.135 358 L CA 0.864 55.791 54.840 0.144 0.000 0.870 358 L CB 0.193 42.316 42.059 0.107 0.000 1.154 358 L HN 0.940 nan 8.230 nan 0.000 0.462 359 T N 0.648 115.352 114.554 0.250 0.000 2.964 359 T HA 0.549 4.899 4.350 -0.000 0.000 0.250 359 T C 0.580 175.451 174.700 0.285 0.000 0.982 359 T CA 0.240 62.472 62.100 0.220 0.000 0.959 359 T CB 0.244 69.224 68.868 0.187 0.000 1.141 359 T HN 0.725 nan 8.240 nan 0.000 0.494 360 G N 0.314 109.299 108.800 0.309 0.000 2.708 360 G HA2 0.710 4.670 3.960 -0.000 0.000 0.289 360 G HA3 0.710 4.670 3.960 -0.000 0.000 0.289 360 G C -1.994 173.036 174.900 0.218 0.000 1.416 360 G CA -0.944 44.291 45.100 0.224 0.000 0.829 360 G HN 0.328 nan 8.290 nan 0.000 0.480 361 I N 0.199 120.884 120.570 0.192 0.000 2.608 361 I HA 0.296 4.466 4.170 -0.000 0.000 0.295 361 I C -0.014 176.259 176.117 0.259 0.000 1.049 361 I CA -1.109 60.319 61.300 0.214 0.000 1.063 361 I CB 2.517 40.598 38.000 0.135 0.000 1.248 361 I HN 0.160 nan 8.210 nan 0.000 0.424 362 V N 4.921 124.996 119.914 0.268 0.000 2.458 362 V HA -0.037 4.083 4.120 -0.000 0.000 0.287 362 V C 0.843 176.939 176.094 0.003 0.000 1.009 362 V CA 0.896 63.254 62.300 0.097 0.000 1.091 362 V CB 0.825 32.734 31.823 0.143 0.000 0.960 362 V HN 0.956 nan 8.190 nan 0.000 0.476 363 S N 5.623 121.235 115.700 -0.146 0.000 2.877 363 S HA 0.332 4.802 4.470 -0.000 0.000 0.230 363 S C 0.029 174.713 174.600 0.141 0.000 0.999 363 S CA 0.114 58.374 58.200 0.100 0.000 0.866 363 S CB 0.467 63.763 63.200 0.160 0.000 0.819 363 S HN 0.865 nan 8.310 nan 0.000 0.607 364 W N -0.360 120.791 121.300 -0.248 0.000 2.895 364 W HA 0.629 5.289 4.660 -0.000 0.000 0.377 364 W C -0.557 175.830 176.519 -0.220 0.000 1.191 364 W CA -0.496 56.712 57.345 -0.228 0.000 1.179 364 W CB 0.280 29.611 29.460 -0.215 0.000 1.469 364 W HN 0.528 nan 8.180 nan 0.000 0.577 365 G N 0.211 109.038 108.800 0.046 0.000 2.523 365 G HA2 0.356 4.316 3.960 -0.000 0.000 0.291 365 G HA3 0.356 4.316 3.960 -0.000 0.000 0.291 365 G C -2.004 172.960 174.900 0.106 0.000 1.450 365 G CA -0.895 44.130 45.100 -0.126 0.000 0.790 365 G HN 0.366 nan 8.290 nan 0.000 0.496 366 Q N 0.885 120.676 119.800 -0.014 0.000 2.344 366 Q HA 0.516 4.856 4.340 -0.000 0.000 0.253 366 Q C 1.122 177.064 176.000 -0.097 0.000 1.050 366 Q CA 1.021 56.767 55.803 -0.096 0.000 0.912 366 Q CB 0.036 28.523 28.738 -0.418 0.000 1.258 366 Q HN 2.029 nan 8.270 nan 0.000 0.443 367 G N 2.834 111.605 108.800 -0.047 0.000 2.578 367 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.284 367 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.284 367 G C -0.670 174.213 174.900 -0.027 0.000 1.283 367 G CA -0.028 45.051 45.100 -0.036 0.000 0.944 367 G HN 0.849 nan 8.290 nan 0.000 0.558 368 c N -0.436 118.154 118.600 -0.016 0.000 2.446 368 c HA 0.830 5.400 4.570 -0.000 0.000 0.329 368 c C 0.930 175.024 174.090 0.007 0.000 1.166 368 c CA 0.442 56.769 56.329 -0.005 0.000 1.341 368 c CB 0.313 42.827 42.510 0.006 0.000 1.970 368 c HN 2.637 nan 8.230 nan 0.000 0.452 369 A N 2.640 125.470 122.820 0.018 0.000 2.800 369 A HA -0.138 4.182 4.320 -0.000 0.000 0.292 369 A C 0.244 177.835 177.584 0.012 0.000 1.474 369 A CA 1.004 53.056 52.037 0.025 0.000 0.744 369 A CB -2.166 16.852 19.000 0.030 0.000 1.044 369 A HN 0.922 nan 8.150 nan 0.000 0.489 370 T N 0.856 115.419 114.554 0.015 0.000 2.794 370 T HA 0.414 4.764 4.350 -0.000 0.000 0.296 370 T C 0.791 175.529 174.700 0.062 0.000 0.949 370 T CA 0.142 62.263 62.100 0.035 0.000 1.101 370 T CB 1.060 69.930 68.868 0.004 0.000 0.905 370 T HN 0.754 nan 8.240 nan 0.000 0.516 371 V N 4.002 123.938 119.914 0.038 0.000 2.720 371 V HA 0.297 4.417 4.120 -0.000 0.000 0.307 371 V C 1.675 177.771 176.094 0.005 0.000 1.071 371 V CA 1.709 64.009 62.300 -0.000 0.000 1.199 371 V CB 0.230 32.053 31.823 -0.001 0.000 0.900 371 V HN 1.257 nan 8.190 nan 0.000 0.494 372 G N 3.249 111.975 108.800 -0.122 0.000 2.284 372 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.230 372 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.230 372 G C 0.215 174.826 174.900 -0.482 0.000 1.021 372 G CA 0.181 45.125 45.100 -0.259 0.000 0.619 372 G HN 0.738 nan 8.290 nan 0.000 0.510 373 H N -0.940 118.005 119.070 -0.208 0.000 2.676 373 H HA 0.761 5.317 4.556 -0.000 0.000 0.352 373 H C -0.360 174.743 175.328 -0.374 0.000 1.193 373 H CA -0.237 55.700 56.048 -0.185 0.000 1.243 373 H CB 1.488 31.212 29.762 -0.063 0.000 1.751 373 H HN 0.139 nan 8.280 nan 0.000 0.567 374 F N -1.150 118.843 119.950 0.072 0.000 2.712 374 F HA 0.506 5.033 4.527 -0.000 0.000 0.367 374 F C 0.962 176.710 175.800 -0.086 0.000 1.132 374 F CA -0.771 57.230 58.000 0.001 0.000 1.066 374 F CB 1.051 40.029 39.000 -0.036 0.000 1.416 374 F HN 0.516 nan 8.300 nan 0.000 0.515 375 G N 0.059 108.932 108.800 0.122 0.000 2.389 375 G HA2 0.575 4.535 3.960 -0.000 0.000 0.328 375 G HA3 0.575 4.535 3.960 -0.000 0.000 0.328 375 G C -1.793 172.828 174.900 -0.466 0.000 1.133 375 G CA -0.597 44.386 45.100 -0.195 0.000 0.891 375 G HN 0.392 nan 8.290 nan 0.000 0.485 376 V N 1.439 120.788 119.914 -0.943 0.000 2.435 376 V HA 0.467 4.587 4.120 -0.000 0.000 0.290 376 V C -0.955 174.470 176.094 -1.115 0.000 1.030 376 V CA -0.671 61.005 62.300 -1.039 0.000 0.881 376 V CB 0.767 31.649 31.823 -1.569 0.000 0.983 376 V HN 0.643 nan 8.190 nan 0.000 0.445 377 Y N 0.856 120.752 120.300 -0.673 0.000 2.509 377 Y HA 0.517 5.067 4.550 -0.000 0.000 0.341 377 Y C 0.863 176.475 175.900 -0.480 0.000 1.038 377 Y CA -0.812 56.908 58.100 -0.633 0.000 1.089 377 Y CB 1.799 39.580 38.460 -1.131 0.000 1.241 377 Y HN 0.517 nan 8.280 nan 0.000 0.468 378 T N 2.434 116.953 114.554 -0.059 0.000 2.851 378 T HA 0.164 4.514 4.350 -0.000 0.000 0.298 378 T C 0.232 175.022 174.700 0.150 0.000 0.977 378 T CA -0.598 61.545 62.100 0.072 0.000 1.126 378 T CB 0.200 69.125 68.868 0.094 0.000 0.916 378 T HN 0.406 nan 8.240 nan 0.000 0.529 379 R N 3.814 124.469 120.500 0.258 0.000 2.893 379 R HA 0.186 4.526 4.340 -0.000 0.000 0.243 379 R C 1.087 177.585 176.300 0.329 0.000 1.481 379 R CA -0.238 56.057 56.100 0.324 0.000 1.250 379 R CB -0.531 29.894 30.300 0.209 0.000 1.213 379 R HN 0.531 nan 8.270 nan 0.000 0.609 380 V N 2.026 122.134 119.914 0.322 0.000 2.282 380 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 380 V C 2.330 178.587 176.094 0.271 0.000 1.057 380 V CA 2.360 64.863 62.300 0.338 0.000 1.032 380 V CB -0.576 31.404 31.823 0.262 0.000 0.645 380 V HN 0.883 nan 8.190 nan 0.000 0.447 381 S N -0.133 115.656 115.700 0.149 0.000 2.400 381 S HA -0.363 4.107 4.470 -0.000 0.000 0.234 381 S C 1.775 176.421 174.600 0.075 0.000 1.049 381 S CA 1.842 60.093 58.200 0.084 0.000 1.039 381 S CB -0.593 62.603 63.200 -0.008 0.000 0.856 381 S HN 0.691 nan 8.310 nan 0.000 0.465 382 Q N -0.374 119.432 119.800 0.010 0.000 2.436 382 Q HA 0.055 4.395 4.340 -0.000 0.000 0.209 382 Q C 0.469 176.441 176.000 -0.047 0.000 0.965 382 Q CA 0.804 56.548 55.803 -0.098 0.000 0.910 382 Q CB -0.168 28.388 28.738 -0.304 0.000 0.980 382 Q HN 0.848 nan 8.270 nan 0.000 0.491 383 Y N -0.724 119.763 120.300 0.311 0.000 2.584 383 Y HA 0.100 4.650 4.550 -0.000 0.000 0.254 383 Y C 1.733 177.876 175.900 0.405 0.000 1.177 383 Y CA -0.447 57.907 58.100 0.422 0.000 1.216 383 Y CB 0.325 38.953 38.460 0.280 0.000 1.172 383 Y HN -0.019 nan 8.280 nan 0.000 0.529 384 I N 0.288 121.075 120.570 0.361 0.000 2.076 384 I HA -0.288 3.882 4.170 -0.000 0.000 0.237 384 I C 1.993 178.245 176.117 0.224 0.000 1.059 384 I CA 1.690 63.144 61.300 0.255 0.000 1.317 384 I CB -1.144 36.957 38.000 0.169 0.000 1.037 384 I HN 0.342 nan 8.210 nan 0.000 0.398 385 E N -0.117 120.202 120.200 0.198 0.000 2.049 385 E HA -0.293 4.057 4.350 -0.000 0.000 0.198 385 E C 2.058 178.774 176.600 0.193 0.000 1.007 385 E CA 1.856 58.340 56.400 0.141 0.000 0.809 385 E CB -0.512 29.247 29.700 0.098 0.000 0.749 385 E HN 0.602 nan 8.360 nan 0.000 0.450 386 W N 1.956 123.337 121.300 0.135 0.000 2.301 386 W HA -0.261 4.398 4.660 -0.000 0.000 0.325 386 W C 1.988 178.564 176.519 0.095 0.000 1.250 386 W CA 1.785 59.234 57.345 0.175 0.000 1.261 386 W CB -0.482 29.253 29.460 0.458 0.000 1.157 386 W HN -0.046 nan 8.180 nan 0.000 0.473 387 L N 0.201 121.558 121.223 0.224 0.000 2.012 387 L HA -0.310 4.030 4.340 -0.000 0.000 0.210 387 L C 2.780 179.502 176.870 -0.247 0.000 1.073 387 L CA 1.972 56.734 54.840 -0.129 0.000 0.748 387 L CB -1.219 40.891 42.059 0.084 0.000 0.891 387 L HN 0.138 nan 8.230 nan 0.000 0.431 388 Q N -0.041 119.701 119.800 -0.095 0.000 2.045 388 Q HA -0.315 4.025 4.340 -0.000 0.000 0.206 388 Q C 2.257 178.153 176.000 -0.173 0.000 0.991 388 Q CA 2.253 57.986 55.803 -0.116 0.000 0.851 388 Q CB -0.181 28.539 28.738 -0.030 0.000 0.911 388 Q HN 0.349 nan 8.270 nan 0.000 0.418 389 K N 0.632 120.938 120.400 -0.157 0.000 2.103 389 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 389 K C 1.843 178.296 176.600 -0.245 0.000 1.048 389 K CA 1.077 57.268 56.287 -0.161 0.000 0.930 389 K CB -0.062 32.367 32.500 -0.119 0.000 0.716 389 K HN 0.163 nan 8.250 nan 0.000 0.444 390 L N 0.230 121.210 121.223 -0.406 0.000 2.217 390 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 390 L C 2.472 179.059 176.870 -0.471 0.000 1.107 390 L CA 0.763 55.323 54.840 -0.468 0.000 0.783 390 L CB -0.131 41.502 42.059 -0.711 0.000 0.919 390 L HN 0.279 nan 8.230 nan 0.000 0.442 391 M N -1.009 118.255 119.600 -0.559 0.000 2.349 391 M HA -0.084 4.396 4.480 -0.000 0.000 0.266 391 M C 1.761 178.011 176.300 -0.084 0.000 1.076 391 M CA 1.366 56.357 55.300 -0.514 0.000 1.126 391 M CB 0.031 32.249 32.600 -0.636 0.000 1.392 391 M HN 0.105 nan 8.290 nan 0.000 0.440 392 R N -0.253 120.192 120.500 -0.091 0.000 2.334 392 R HA 0.107 4.447 4.340 -0.000 0.000 0.216 392 R C 0.682 176.976 176.300 -0.010 0.000 0.905 392 R CA -0.074 56.014 56.100 -0.021 0.000 1.064 392 R CB 0.149 30.427 30.300 -0.035 0.000 1.046 392 R HN 0.277 nan 8.270 nan 0.000 0.508 393 S N 0.472 116.157 115.700 -0.024 0.000 2.719 393 S HA 0.231 4.701 4.470 -0.000 0.000 0.285 393 S C 0.003 174.621 174.600 0.030 0.000 1.137 393 S CA -1.093 57.100 58.200 -0.011 0.000 1.012 393 S CB 1.041 64.216 63.200 -0.042 0.000 1.134 393 S HN 0.236 nan 8.310 nan 0.000 0.544 394 E N 0.085 120.298 120.200 0.023 0.000 2.319 394 E HA 0.496 4.846 4.350 -0.000 0.000 0.268 394 E C -2.763 173.864 176.600 0.045 0.000 1.050 394 E CA -1.987 54.434 56.400 0.036 0.000 0.878 394 E CB -0.656 29.056 29.700 0.021 0.000 1.066 394 E HN 0.275 nan 8.360 nan 0.000 0.406 395 P HA -0.019 nan 4.420 nan 0.000 0.266 395 P C -0.936 176.381 177.300 0.027 0.000 1.193 395 P CA 0.193 63.325 63.100 0.054 0.000 0.770 395 P CB 0.464 32.181 31.700 0.029 0.000 0.836 396 R N 3.180 123.694 120.500 0.022 0.000 2.670 396 R HA 0.498 4.838 4.340 -0.000 0.000 0.289 396 R C -2.394 173.898 176.300 -0.014 0.000 0.965 396 R CA -2.039 54.062 56.100 0.001 0.000 0.899 396 R CB 1.178 31.475 30.300 -0.006 0.000 1.173 396 R HN 0.383 nan 8.270 nan 0.000 0.456 397 P HA 0.268 nan 4.420 nan 0.000 0.274 397 P C -0.007 177.262 177.300 -0.052 0.000 1.237 397 P CA 0.116 63.199 63.100 -0.028 0.000 0.793 397 P CB 1.043 32.731 31.700 -0.020 0.000 0.977 398 G N -0.639 108.117 108.800 -0.074 0.000 2.428 398 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.681 398 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.681 398 G C -0.224 174.571 174.900 -0.176 0.000 1.340 398 G CA -0.247 44.782 45.100 -0.119 0.000 0.915 398 G HN 0.486 nan 8.290 nan 0.000 0.645 399 V N 0.142 119.885 119.914 -0.285 0.000 3.212 399 V HA 0.602 4.722 4.120 -0.000 0.000 0.244 399 V C 0.688 176.469 176.094 -0.522 0.000 1.151 399 V CA 1.675 63.733 62.300 -0.403 0.000 1.119 399 V CB 0.163 31.654 31.823 -0.553 0.000 0.838 399 V HN 1.198 nan 8.190 nan 0.000 0.470 400 L N 1.798 122.707 121.223 -0.522 0.000 2.342 400 L HA 0.581 4.921 4.340 -0.000 0.000 0.276 400 L C -1.162 175.583 176.870 -0.210 0.000 0.997 400 L CA -0.161 54.416 54.840 -0.439 0.000 0.838 400 L CB 1.472 43.200 42.059 -0.551 0.000 1.224 400 L HN 0.093 nan 8.230 nan 0.000 0.416 401 L N 5.107 126.257 121.223 -0.122 0.000 2.341 401 L HA 0.583 4.923 4.340 -0.000 0.000 0.278 401 L C 0.012 176.902 176.870 0.033 0.000 1.005 401 L CA -0.800 54.014 54.840 -0.043 0.000 0.818 401 L CB 1.789 43.830 42.059 -0.031 0.000 1.259 401 L HN 0.516 nan 8.230 nan 0.000 0.418 402 R N 2.647 123.180 120.500 0.055 0.000 2.593 402 R HA 0.441 4.781 4.340 -0.000 0.000 0.282 402 R C -0.043 176.345 176.300 0.147 0.000 1.300 402 R CA -0.354 55.813 56.100 0.111 0.000 1.221 402 R CB 0.833 31.185 30.300 0.087 0.000 1.157 402 R HN 0.679 nan 8.270 nan 0.000 0.555 403 A N 4.196 127.157 122.820 0.235 0.000 2.401 403 A HA 0.341 4.661 4.320 -0.000 0.000 0.259 403 A C -2.045 175.772 177.584 0.388 0.000 1.103 403 A CA -1.555 50.639 52.037 0.260 0.000 0.789 403 A CB 0.041 19.172 19.000 0.218 0.000 1.035 403 A HN 0.321 nan 8.150 nan 0.000 0.491 404 P HA 0.148 nan 4.420 nan 0.000 0.264 404 P C -0.861 176.675 177.300 0.393 0.000 1.179 404 P CA 0.677 63.918 63.100 0.236 0.000 0.763 404 P CB 0.088 31.866 31.700 0.131 0.000 0.806 405 F N 4.127 124.134 119.950 0.095 0.000 2.573 405 F HA 0.497 5.024 4.527 -0.000 0.000 0.316 405 F C -2.410 173.362 175.800 -0.047 0.000 1.148 405 F CA -2.220 55.772 58.000 -0.013 0.000 0.940 405 F CB 1.402 40.178 39.000 -0.373 0.000 1.214 405 F HN 0.235 nan 8.300 nan 0.000 0.448 406 P HA 0.000 nan 4.420 nan 0.000 0.216 406 P CA 0.000 62.377 63.100 -1.205 0.000 0.800 406 P CB 0.000 30.989 31.700 -1.185 0.000 0.726