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 3f9a_1_A DATA FIRST_RESID 187 DATA SEQUENCE SPYGPEARAE LSSRLTTLRN TLAPATNDPR YLQACGGEKL NRFRDIQCRR DATA SEQUENCE QTAVRADLNA NYIQVGNTRT IACQYPLQSQ LESHFRMLAE NRTPVLAVLA DATA SEQUENCE SSSEIANQRF GMPDYFRQSG TYGSITVESK MTQQVGLGDG IMADMYTLTI DATA SEQUENCE REAGQKTISV PVVHVGNFPD QTAVSSEVTK ALASLVDQTA ETKRNMYESK DATA SEQUENCE GSSAVADDSK LRPVIHCRAG VGRTAQLIGA MCMNDSRNSQ LSVEDMVSQM DATA SEQUENCE RVQRNGIMVQ KDEQLDVLIK LAEGQGRPLL NS 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 187 S HA 0.000 nan 4.470 nan 0.000 0.327 187 S C 0.000 174.554 174.600 -0.077 0.000 1.055 187 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 187 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 188 P HA 0.110 nan 4.420 nan 0.000 0.223 188 P C 0.283 177.235 177.300 -0.581 0.000 1.151 188 P CA 1.052 63.911 63.100 -0.402 0.000 0.787 188 P CB -0.335 31.025 31.700 -0.565 0.000 0.788 189 Y N -0.607 119.695 120.300 0.003 0.000 2.612 189 Y HA 0.433 5.011 4.550 0.046 0.000 0.250 189 Y C 1.733 177.634 175.900 0.003 0.000 1.175 189 Y CA -0.678 57.424 58.100 0.003 0.000 1.205 189 Y CB -0.002 38.460 38.460 0.003 0.000 1.201 189 Y HN -0.109 nan 8.280 nan 0.000 0.532 190 G N 1.720 110.568 108.800 0.079 0.000 2.651 190 G HA2 0.119 4.107 3.960 0.048 0.000 0.260 190 G HA3 0.119 4.107 3.960 0.048 0.000 0.260 190 G C -1.324 173.600 174.900 0.040 0.000 1.216 190 G CA -0.966 44.167 45.100 0.056 0.000 0.913 190 G HN -0.027 nan 8.290 nan 0.000 0.535 191 P HA -0.114 nan 4.420 nan 0.000 0.218 191 P C 1.397 178.706 177.300 0.014 0.000 1.149 191 P CA 1.352 64.466 63.100 0.023 0.000 0.817 191 P CB 0.188 31.899 31.700 0.019 0.000 0.785 192 E N 0.669 120.873 120.200 0.007 0.000 2.107 192 E HA -0.089 4.290 4.350 0.048 0.000 0.191 192 E C 2.102 178.698 176.600 -0.007 0.000 0.982 192 E CA 1.273 57.672 56.400 -0.001 0.000 0.809 192 E CB -1.366 28.332 29.700 -0.004 0.000 0.756 192 E HN 0.165 nan 8.360 nan 0.000 0.459 193 A N 2.057 124.868 122.820 -0.014 0.000 1.902 193 A HA -0.150 4.199 4.320 0.048 0.000 0.217 193 A C 2.348 179.926 177.584 -0.009 0.000 1.181 193 A CA 1.564 53.584 52.037 -0.028 0.000 0.623 193 A CB -0.506 18.454 19.000 -0.066 0.000 0.818 193 A HN 0.163 nan 8.150 nan 0.000 0.443 194 R N -0.519 119.987 120.500 0.010 0.000 2.092 194 R HA -0.038 4.331 4.340 0.048 0.000 0.231 194 R C 2.458 178.766 176.300 0.014 0.000 1.119 194 R CA 1.148 57.261 56.100 0.023 0.000 0.970 194 R CB -0.455 29.868 30.300 0.038 0.000 0.864 194 R HN 0.505 nan 8.270 nan 0.000 0.440 195 A N 1.101 123.926 122.820 0.009 0.000 1.933 195 A HA -0.216 4.132 4.320 0.048 0.000 0.218 195 A C 2.048 179.634 177.584 0.002 0.000 1.175 195 A CA 1.636 53.676 52.037 0.006 0.000 0.628 195 A CB -0.313 18.690 19.000 0.004 0.000 0.814 195 A HN 0.245 nan 8.150 nan 0.000 0.444 196 E N -0.184 120.015 120.200 -0.002 0.000 2.072 196 E HA -0.153 4.226 4.350 0.048 0.000 0.191 196 E C 1.776 178.375 176.600 -0.003 0.000 0.985 196 E CA 1.230 57.627 56.400 -0.005 0.000 0.801 196 E CB -0.431 29.262 29.700 -0.012 0.000 0.750 196 E HN 0.404 nan 8.360 nan 0.000 0.452 197 L N 0.201 121.424 121.223 -0.001 0.000 2.012 197 L HA -0.133 4.236 4.340 0.048 0.000 0.210 197 L C 2.435 179.310 176.870 0.007 0.000 1.073 197 L CA 2.361 57.203 54.840 0.004 0.000 0.748 197 L CB -1.269 40.796 42.059 0.010 0.000 0.891 197 L HN 0.196 nan 8.230 nan 0.000 0.431 198 S N -1.533 114.172 115.700 0.008 0.000 2.370 198 S HA -0.248 4.251 4.470 0.048 0.000 0.226 198 S C 2.295 176.898 174.600 0.005 0.000 1.033 198 S CA 1.719 59.923 58.200 0.008 0.000 1.011 198 S CB -0.634 62.571 63.200 0.008 0.000 0.852 198 S HN 0.704 nan 8.310 nan 0.000 0.457 199 S N 0.778 116.481 115.700 0.003 0.000 2.359 199 S HA -0.122 4.377 4.470 0.048 0.000 0.224 199 S C 2.037 176.639 174.600 0.003 0.000 1.035 199 S CA 1.388 59.589 58.200 0.002 0.000 1.018 199 S CB -0.375 62.826 63.200 0.001 0.000 0.876 199 S HN 0.619 nan 8.310 nan 0.000 0.448 200 R N 0.233 120.735 120.500 0.003 0.000 2.081 200 R HA 0.041 4.410 4.340 0.048 0.000 0.235 200 R C 2.422 178.726 176.300 0.006 0.000 1.131 200 R CA 1.587 57.690 56.100 0.004 0.000 0.960 200 R CB -0.502 29.799 30.300 0.002 0.000 0.856 200 R HN 0.419 nan 8.270 nan 0.000 0.436 201 L N -0.190 121.038 121.223 0.007 0.000 2.093 201 L HA -0.123 4.246 4.340 0.048 0.000 0.208 201 L C 2.269 179.145 176.870 0.009 0.000 1.085 201 L CA 1.172 56.017 54.840 0.010 0.000 0.755 201 L CB -0.540 41.526 42.059 0.011 0.000 0.904 201 L HN 0.218 nan 8.230 nan 0.000 0.435 202 T N -1.090 113.467 114.554 0.006 0.000 2.746 202 T HA -0.170 4.208 4.350 0.048 0.000 0.267 202 T C 1.919 176.623 174.700 0.006 0.000 1.039 202 T CA 1.889 63.992 62.100 0.005 0.000 1.142 202 T CB -0.223 68.646 68.868 0.002 0.000 0.866 202 T HN 0.326 nan 8.240 nan 0.000 0.444 203 T N 2.399 116.957 114.554 0.007 0.000 2.720 203 T HA -0.081 4.298 4.350 0.048 0.000 0.268 203 T C 1.870 176.577 174.700 0.012 0.000 1.037 203 T CA 0.956 63.061 62.100 0.008 0.000 1.144 203 T CB -0.483 68.388 68.868 0.007 0.000 0.864 203 T HN 0.101 nan 8.240 nan 0.000 0.444 204 L N 1.341 122.573 121.223 0.014 0.000 2.017 204 L HA 0.012 4.381 4.340 0.048 0.000 0.208 204 L C 2.535 179.421 176.870 0.026 0.000 1.073 204 L CA 1.769 56.621 54.840 0.020 0.000 0.745 204 L CB -0.602 41.468 42.059 0.019 0.000 0.894 204 L HN 0.098 nan 8.230 nan 0.000 0.432 205 R N -0.647 119.865 120.500 0.021 0.000 2.083 205 R HA -0.208 4.161 4.340 0.048 0.000 0.237 205 R C 2.035 178.348 176.300 0.022 0.000 1.137 205 R CA 1.893 58.006 56.100 0.021 0.000 0.951 205 R CB -0.269 30.036 30.300 0.008 0.000 0.851 205 R HN 0.471 nan 8.270 nan 0.000 0.434 206 N N -0.199 118.511 118.700 0.016 0.000 2.084 206 N HA -0.125 4.643 4.740 0.048 0.000 0.190 206 N C 1.685 177.211 175.510 0.026 0.000 1.030 206 N CA 2.057 55.116 53.050 0.016 0.000 0.849 206 N CB -0.780 37.713 38.487 0.010 0.000 1.012 206 N HN 0.244 nan 8.380 nan 0.000 0.423 207 T N 1.547 116.118 114.554 0.029 0.000 2.759 207 T HA -0.011 4.367 4.350 0.048 0.000 0.269 207 T C 1.781 176.517 174.700 0.060 0.000 1.042 207 T CA 0.754 62.875 62.100 0.036 0.000 1.140 207 T CB -0.124 68.760 68.868 0.028 0.000 0.864 207 T HN 0.178 nan 8.240 nan 0.000 0.455 208 L N 0.604 121.873 121.223 0.076 0.000 2.591 208 L HA 0.344 4.713 4.340 0.048 0.000 0.228 208 L C 1.205 178.177 176.870 0.170 0.000 1.133 208 L CA -0.628 54.299 54.840 0.144 0.000 0.880 208 L CB -0.463 41.684 42.059 0.146 0.000 1.033 208 L HN 0.109 nan 8.230 nan 0.000 0.450 209 A N 1.955 124.822 122.820 0.079 0.000 2.546 209 A HA 0.276 4.624 4.320 0.048 0.000 0.243 209 A C -2.046 175.558 177.584 0.034 0.000 1.063 209 A CA -0.783 51.266 52.037 0.019 0.000 0.757 209 A CB -0.548 18.454 19.000 0.003 0.000 0.991 209 A HN -0.012 nan 8.150 nan 0.000 0.503 210 P HA 0.386 nan 4.420 nan 0.000 0.276 210 P C -0.146 177.158 177.300 0.007 0.000 1.230 210 P CA 0.056 63.121 63.100 -0.059 0.000 0.776 210 P CB 1.161 32.648 31.700 -0.355 0.000 0.888 211 A N 3.323 126.184 122.820 0.068 0.000 2.272 211 A HA 0.439 4.787 4.320 0.048 0.000 0.275 211 A C 0.262 177.867 177.584 0.035 0.000 1.096 211 A CA -0.306 51.758 52.037 0.044 0.000 0.822 211 A CB -0.489 18.542 19.000 0.053 0.000 1.088 211 A HN 0.520 nan 8.150 nan 0.000 0.495 212 T N 2.244 116.812 114.554 0.023 0.000 2.871 212 T HA 0.153 4.531 4.350 0.048 0.000 0.296 212 T C 0.756 175.475 174.700 0.031 0.000 0.998 212 T CA 1.189 63.301 62.100 0.020 0.000 1.162 212 T CB -0.275 68.601 68.868 0.013 0.000 0.947 212 T HN 0.921 nan 8.240 nan 0.000 0.536 213 N N 2.263 120.983 118.700 0.034 0.000 2.727 213 N HA -0.189 4.579 4.740 0.048 0.000 0.249 213 N C -0.602 174.944 175.510 0.060 0.000 1.048 213 N CA 0.396 53.470 53.050 0.041 0.000 0.714 213 N CB -0.998 37.506 38.487 0.027 0.000 0.959 213 N HN 0.702 nan 8.380 nan 0.000 0.544 214 D N -0.171 120.287 120.400 0.097 0.000 2.434 214 D HA 0.056 4.725 4.640 0.048 0.000 0.252 214 D C -1.276 175.083 176.300 0.099 0.000 1.185 214 D CA -1.354 52.725 54.000 0.131 0.000 0.886 214 D CB 0.925 41.888 40.800 0.271 0.000 1.148 214 D HN 0.232 nan 8.370 nan 0.000 0.483 215 P HA -0.052 nan 4.420 nan 0.000 0.225 215 P C 0.896 178.168 177.300 -0.047 0.000 1.148 215 P CA 0.855 63.957 63.100 0.004 0.000 0.779 215 P CB 0.237 31.933 31.700 -0.005 0.000 0.780 216 R N -2.494 117.942 120.500 -0.107 0.000 2.275 216 R HA 0.067 4.436 4.340 0.048 0.000 0.199 216 R C 0.098 176.085 176.300 -0.521 0.000 0.989 216 R CA 0.521 56.422 56.100 -0.332 0.000 1.016 216 R CB -0.127 29.886 30.300 -0.479 0.000 0.918 216 R HN 0.269 nan 8.270 nan 0.000 0.473 217 Y N -0.262 120.040 120.300 0.004 0.000 2.485 217 Y HA 0.255 4.797 4.550 -0.013 0.000 0.345 217 Y C -0.207 175.693 175.900 0.000 0.000 0.998 217 Y CA -1.701 56.401 58.100 0.003 0.000 1.059 217 Y CB 1.190 39.651 38.460 0.002 0.000 1.234 217 Y HN -0.179 nan 8.280 nan 0.000 0.461 218 L N 3.957 125.282 121.223 0.170 0.000 2.455 218 L HA 0.161 4.530 4.340 0.048 0.000 0.272 218 L C -0.563 176.353 176.870 0.077 0.000 1.174 218 L CA 0.186 55.079 54.840 0.087 0.000 0.869 218 L CB 0.154 42.250 42.059 0.062 0.000 1.130 218 L HN 0.513 nan 8.230 nan 0.000 0.474 219 Q N 4.229 124.058 119.800 0.049 0.000 2.309 219 Q HA 0.549 4.917 4.340 0.048 0.000 0.264 219 Q C -0.366 175.644 176.000 0.017 0.000 1.008 219 Q CA -0.672 55.152 55.803 0.034 0.000 0.853 219 Q CB 1.683 30.440 28.738 0.032 0.000 1.314 219 Q HN 0.815 nan 8.270 nan 0.000 0.448 220 A N 1.193 124.018 122.820 0.008 0.000 2.511 220 A HA 0.178 4.526 4.320 0.048 0.000 0.242 220 A C 0.051 177.635 177.584 0.000 0.000 1.069 220 A CA -0.169 51.867 52.037 -0.001 0.000 0.763 220 A CB 0.018 19.012 19.000 -0.008 0.000 1.001 220 A HN 0.779 nan 8.150 nan 0.000 0.498 221 C N 1.979 121.278 119.300 -0.002 0.000 2.391 221 C HA 0.731 5.219 4.460 0.048 0.000 0.339 221 C C 1.424 176.412 174.990 -0.003 0.000 1.205 221 C CA 0.960 59.978 59.018 -0.001 0.000 1.937 221 C CB 0.308 28.049 27.740 0.001 0.000 2.341 221 C HN 2.215 nan 8.230 nan 0.000 0.516 222 G N 2.315 111.114 108.800 -0.002 0.000 2.176 222 G HA2 0.097 4.085 3.960 0.048 0.000 0.253 222 G HA3 0.097 4.085 3.960 0.048 0.000 0.253 222 G C 1.269 176.167 174.900 -0.004 0.000 0.979 222 G CA 1.087 46.186 45.100 -0.003 0.000 0.641 222 G HN 2.587 nan 8.290 nan 0.000 0.530 223 G N -1.104 107.692 108.800 -0.006 0.000 2.217 223 G HA2 -0.242 3.746 3.960 0.048 0.000 0.246 223 G HA3 -0.242 3.746 3.960 0.048 0.000 0.246 223 G C 0.133 175.026 174.900 -0.012 0.000 0.990 223 G CA 0.905 46.000 45.100 -0.008 0.000 0.627 223 G HN 0.934 nan 8.290 nan 0.000 0.522 224 E N 0.924 121.116 120.200 -0.014 0.000 2.366 224 E HA 0.263 4.642 4.350 0.048 0.000 0.266 224 E C 0.555 177.139 176.600 -0.027 0.000 1.051 224 E CA -0.434 55.955 56.400 -0.019 0.000 0.884 224 E CB 1.010 30.698 29.700 -0.019 0.000 1.006 224 E HN 0.417 nan 8.360 nan 0.000 0.417 225 K N 2.359 122.737 120.400 -0.035 0.000 2.451 225 K HA -0.041 4.307 4.320 0.048 0.000 0.280 225 K C 0.755 177.323 176.600 -0.053 0.000 1.020 225 K CA -0.052 56.207 56.287 -0.047 0.000 1.008 225 K CB 0.446 32.909 32.500 -0.060 0.000 0.917 225 K HN 0.289 nan 8.250 nan 0.000 0.478 226 L N 4.182 125.375 121.223 -0.050 0.000 2.347 226 L HA 0.196 4.565 4.340 0.048 0.000 0.196 226 L C -0.226 176.605 176.870 -0.064 0.000 1.072 226 L CA 0.775 55.585 54.840 -0.049 0.000 0.817 226 L CB 0.044 42.086 42.059 -0.029 0.000 1.029 226 L HN 0.566 nan 8.230 nan 0.000 0.478 227 N N 0.836 119.500 118.700 -0.061 0.000 2.434 227 N HA 0.144 4.912 4.740 0.048 0.000 0.272 227 N C 0.495 175.926 175.510 -0.131 0.000 1.040 227 N CA -0.071 52.939 53.050 -0.066 0.000 0.956 227 N CB 1.513 39.980 38.487 -0.033 0.000 1.108 227 N HN 0.197 nan 8.380 nan 0.000 0.481 228 R N 1.839 122.221 120.500 -0.196 0.000 2.120 228 R HA 0.003 4.371 4.340 0.048 0.000 0.234 228 R C -0.399 175.465 176.300 -0.727 0.000 1.123 228 R CA 1.300 57.123 56.100 -0.460 0.000 0.975 228 R CB 0.164 30.154 30.300 -0.517 0.000 0.866 228 R HN 0.434 nan 8.270 nan 0.000 0.446 229 F N 0.119 120.030 119.950 -0.066 0.000 2.518 229 F HA 0.316 4.856 4.527 0.022 0.000 0.323 229 F C 0.995 176.755 175.800 -0.068 0.000 1.129 229 F CA -1.168 56.791 58.000 -0.068 0.000 0.920 229 F CB 1.727 40.681 39.000 -0.077 0.000 1.160 229 F HN -0.102 nan 8.300 nan 0.000 0.440 230 R N 0.305 120.860 120.500 0.092 0.000 2.127 230 R HA -0.144 4.224 4.340 0.048 0.000 0.238 230 R C 0.643 176.941 176.300 -0.003 0.000 1.134 230 R CA 2.025 58.138 56.100 0.021 0.000 0.975 230 R CB -0.449 29.855 30.300 0.008 0.000 0.865 230 R HN 0.637 nan 8.270 nan 0.000 0.447 231 D N 0.911 121.318 120.400 0.013 0.000 2.339 231 D HA 0.016 4.685 4.640 0.048 0.000 0.217 231 D C 0.529 176.786 176.300 -0.072 0.000 1.050 231 D CA 0.095 54.068 54.000 -0.044 0.000 0.856 231 D CB 0.118 40.893 40.800 -0.041 0.000 0.922 231 D HN 0.351 nan 8.370 nan 0.000 0.518 232 I N 1.513 122.073 120.570 -0.016 0.000 2.460 232 I HA 0.183 4.381 4.170 0.048 0.000 0.277 232 I C 0.036 176.130 176.117 -0.039 0.000 1.057 232 I CA -0.471 60.814 61.300 -0.024 0.000 1.179 232 I CB 0.832 38.862 38.000 0.049 0.000 1.329 232 I HN -0.261 nan 8.210 nan 0.000 0.478 233 Q N 3.400 123.115 119.800 -0.142 0.000 2.252 233 Q HA 0.515 4.884 4.340 0.048 0.000 0.256 233 Q C -0.801 175.220 176.000 0.034 0.000 1.020 233 Q CA -0.714 55.012 55.803 -0.129 0.000 0.913 233 Q CB 2.976 31.503 28.738 -0.352 0.000 1.286 233 Q HN 0.645 nan 8.270 nan 0.000 0.480 234 C N 1.354 120.754 119.300 0.167 0.000 2.301 234 C HA 0.489 4.978 4.460 0.048 0.000 0.323 234 C C -0.227 174.937 174.990 0.289 0.000 1.265 234 C CA -0.572 58.556 59.018 0.183 0.000 1.503 234 C CB 0.060 27.847 27.740 0.077 0.000 2.195 234 C HN 0.781 nan 8.230 nan 0.000 0.477 235 R N 4.022 124.661 120.500 0.233 0.000 2.504 235 R HA 0.022 4.391 4.340 0.048 0.000 0.291 235 R C 1.666 177.957 176.300 -0.016 0.000 0.974 235 R CA 0.702 56.802 56.100 -0.000 0.000 1.077 235 R CB 0.126 30.404 30.300 -0.037 0.000 0.926 235 R HN 0.901 nan 8.270 nan 0.000 0.407 236 R N 2.967 123.421 120.500 -0.077 0.000 2.066 236 R HA -0.192 4.177 4.340 0.048 0.000 0.232 236 R C 1.549 177.841 176.300 -0.014 0.000 1.131 236 R CA 2.028 58.112 56.100 -0.027 0.000 0.955 236 R CB -0.031 30.247 30.300 -0.036 0.000 0.851 236 R HN 0.887 nan 8.270 nan 0.000 0.432 237 Q N -0.330 119.449 119.800 -0.036 0.000 2.364 237 Q HA -0.075 4.293 4.340 0.048 0.000 0.207 237 Q C 0.753 176.776 176.000 0.037 0.000 0.970 237 Q CA 1.680 57.478 55.803 -0.008 0.000 0.888 237 Q CB 0.114 28.834 28.738 -0.029 0.000 0.951 237 Q HN 0.342 nan 8.270 nan 0.000 0.469 238 T N -2.989 111.597 114.554 0.054 0.000 3.085 238 T HA 0.602 4.981 4.350 0.048 0.000 0.264 238 T C 0.522 175.305 174.700 0.138 0.000 1.019 238 T CA -0.089 62.096 62.100 0.141 0.000 0.910 238 T CB 0.589 69.525 68.868 0.115 0.000 1.059 238 T HN 0.383 nan 8.240 nan 0.000 0.542 239 A N 1.075 123.932 122.820 0.062 0.000 2.462 239 A HA 0.536 4.884 4.320 0.048 0.000 0.243 239 A C 1.458 179.012 177.584 -0.049 0.000 1.076 239 A CA -0.402 51.627 52.037 -0.012 0.000 0.773 239 A CB 0.289 19.289 19.000 0.000 0.000 1.010 239 A HN 0.233 nan 8.150 nan 0.000 0.493 240 V N 2.817 122.591 119.914 -0.233 0.000 2.446 240 V HA 0.027 4.176 4.120 0.048 0.000 0.244 240 V C 1.186 177.219 176.094 -0.101 0.000 1.039 240 V CA 1.534 63.629 62.300 -0.340 0.000 1.045 240 V CB -0.673 30.823 31.823 -0.545 0.000 0.681 240 V HN 0.825 nan 8.190 nan 0.000 0.459 241 R N -1.735 118.713 120.500 -0.087 0.000 2.698 241 R HA 0.606 4.974 4.340 0.048 0.000 0.275 241 R C 0.636 176.918 176.300 -0.030 0.000 1.001 241 R CA 0.093 56.167 56.100 -0.044 0.000 0.896 241 R CB 1.705 31.972 30.300 -0.055 0.000 1.218 241 R HN 0.100 nan 8.270 nan 0.000 0.462 242 A N 1.092 123.903 122.820 -0.014 0.000 2.125 242 A HA -0.161 4.188 4.320 0.048 0.000 0.219 242 A C 0.810 178.386 177.584 -0.013 0.000 1.156 242 A CA 1.831 53.863 52.037 -0.008 0.000 0.671 242 A CB -0.274 18.725 19.000 -0.001 0.000 0.794 242 A HN 0.777 nan 8.150 nan 0.000 0.459 243 D N -1.500 118.887 120.400 -0.022 0.000 2.501 243 D HA 0.322 4.991 4.640 0.048 0.000 0.224 243 D C -0.081 176.193 176.300 -0.043 0.000 1.202 243 D CA -0.124 53.860 54.000 -0.027 0.000 0.829 243 D CB -0.344 40.442 40.800 -0.023 0.000 1.023 243 D HN 0.344 nan 8.370 nan 0.000 0.499 244 L N 0.062 121.256 121.223 -0.048 0.000 2.370 244 L HA 0.378 4.747 4.340 0.048 0.000 0.266 244 L C -0.051 176.787 176.870 -0.054 0.000 1.002 244 L CA -1.011 53.791 54.840 -0.063 0.000 0.818 244 L CB 2.212 44.228 42.059 -0.072 0.000 1.325 244 L HN -0.106 nan 8.230 nan 0.000 0.418 245 N N 2.384 121.049 118.700 -0.058 0.000 2.602 245 N HA 0.536 5.305 4.740 0.048 0.000 0.238 245 N C -1.322 174.160 175.510 -0.046 0.000 1.084 245 N CA 0.093 53.120 53.050 -0.038 0.000 0.952 245 N CB 0.852 39.319 38.487 -0.033 0.000 1.244 245 N HN 0.739 nan 8.380 nan 0.000 0.512 246 A N 3.150 125.937 122.820 -0.056 0.000 2.555 246 A HA 0.561 4.910 4.320 0.048 0.000 0.297 246 A C -1.418 176.091 177.584 -0.125 0.000 1.060 246 A CA -0.877 51.106 52.037 -0.089 0.000 0.710 246 A CB 0.973 19.898 19.000 -0.125 0.000 1.282 246 A HN 0.634 nan 8.150 nan 0.000 0.399 247 N N 0.084 118.708 118.700 -0.126 0.000 2.260 247 N HA 0.528 5.296 4.740 0.048 0.000 0.293 247 N C -1.515 173.917 175.510 -0.131 0.000 1.058 247 N CA -0.467 52.514 53.050 -0.114 0.000 0.824 247 N CB 1.265 39.749 38.487 -0.005 0.000 1.551 247 N HN 0.603 nan 8.380 nan 0.000 0.475 248 Y N 1.345 121.645 120.300 -0.001 0.000 2.526 248 Y HA 0.255 4.847 4.550 0.071 0.000 0.330 248 Y C 0.354 176.254 175.900 0.001 0.000 1.156 248 Y CA 0.072 58.169 58.100 -0.004 0.000 1.419 248 Y CB 0.377 38.832 38.460 -0.010 0.000 1.250 248 Y HN 0.212 nan 8.280 nan 0.000 0.540 249 I N 3.540 124.206 120.570 0.160 0.000 2.545 249 I HA 0.272 4.471 4.170 0.048 0.000 0.292 249 I C -0.792 175.371 176.117 0.077 0.000 1.040 249 I CA -0.892 60.465 61.300 0.095 0.000 1.068 249 I CB 2.204 40.241 38.000 0.063 0.000 1.251 249 I HN 0.521 nan 8.210 nan 0.000 0.424 250 Q N 5.469 125.301 119.800 0.053 0.000 2.325 250 Q HA 0.541 4.910 4.340 0.048 0.000 0.270 250 Q C -1.926 174.090 176.000 0.028 0.000 1.020 250 Q CA -0.570 55.254 55.803 0.034 0.000 0.785 250 Q CB 2.334 31.083 28.738 0.018 0.000 1.259 250 Q HN 0.528 nan 8.270 nan 0.000 0.452 251 V N 5.090 125.019 119.914 0.027 0.000 2.313 251 V HA 0.526 4.675 4.120 0.048 0.000 0.278 251 V C 0.956 177.061 176.094 0.019 0.000 1.017 251 V CA 0.508 62.822 62.300 0.024 0.000 0.823 251 V CB 0.325 32.164 31.823 0.027 0.000 1.010 251 V HN 1.115 nan 8.190 nan 0.000 0.443 252 G N 5.405 114.214 108.800 0.016 0.000 2.620 252 G HA2 -0.338 3.651 3.960 0.048 0.000 0.315 252 G HA3 -0.338 3.651 3.960 0.048 0.000 0.315 252 G C 0.808 175.714 174.900 0.010 0.000 1.179 252 G CA 0.826 45.933 45.100 0.012 0.000 0.971 252 G HN 0.580 nan 8.290 nan 0.000 0.544 253 N N 1.197 119.903 118.700 0.011 0.000 2.254 253 N HA 0.108 4.876 4.740 0.048 0.000 0.190 253 N C 0.181 175.698 175.510 0.011 0.000 1.107 253 N CA 0.807 53.862 53.050 0.008 0.000 0.869 253 N CB 0.509 39.000 38.487 0.007 0.000 0.983 253 N HN 0.490 nan 8.380 nan 0.000 0.487 254 T N 2.027 116.591 114.554 0.016 0.000 2.729 254 T HA 0.287 4.665 4.350 0.048 0.000 0.296 254 T C 0.387 175.103 174.700 0.026 0.000 0.928 254 T CA -0.161 61.952 62.100 0.021 0.000 1.045 254 T CB 0.953 69.835 68.868 0.023 0.000 0.902 254 T HN -0.027 nan 8.240 nan 0.000 0.500 255 R N 2.559 123.076 120.500 0.028 0.000 2.255 255 R HA 0.605 4.973 4.340 0.048 0.000 0.326 255 R C 0.512 176.844 176.300 0.053 0.000 0.986 255 R CA -0.581 55.542 56.100 0.039 0.000 0.847 255 R CB 1.177 31.492 30.300 0.025 0.000 1.111 255 R HN 0.793 nan 8.270 nan 0.000 0.452 256 T N -0.738 113.859 114.554 0.071 0.000 2.778 256 T HA 0.612 4.991 4.350 0.048 0.000 0.293 256 T C -0.293 174.459 174.700 0.087 0.000 1.144 256 T CA -0.810 61.330 62.100 0.066 0.000 1.010 256 T CB 1.194 70.089 68.868 0.045 0.000 1.325 256 T HN 0.305 nan 8.240 nan 0.000 0.515 257 I N 0.954 121.549 120.570 0.042 0.000 2.465 257 I HA 0.644 4.843 4.170 0.048 0.000 0.291 257 I C -0.103 176.010 176.117 -0.006 0.000 1.014 257 I CA -1.145 60.147 61.300 -0.013 0.000 1.093 257 I CB 1.812 39.761 38.000 -0.085 0.000 1.267 257 I HN 0.990 nan 8.210 nan 0.000 0.431 258 A N 5.790 128.606 122.820 -0.007 0.000 2.330 258 A HA 0.835 5.184 4.320 0.048 0.000 0.327 258 A C -0.485 177.103 177.584 0.007 0.000 1.155 258 A CA -0.442 51.605 52.037 0.015 0.000 0.803 258 A CB 1.008 20.023 19.000 0.024 0.000 1.208 258 A HN 0.948 nan 8.150 nan 0.000 0.477 259 C N 1.300 120.626 119.300 0.043 0.000 3.291 259 C HA 0.827 5.316 4.460 0.048 0.000 0.316 259 C C -0.411 174.595 174.990 0.026 0.000 1.391 259 C CA -0.794 58.235 59.018 0.017 0.000 1.394 259 C CB 0.928 28.667 27.740 -0.002 0.000 1.744 259 C HN 1.127 nan 8.230 nan 0.000 0.461 260 Q N 0.567 120.348 119.800 -0.031 0.000 2.318 260 Q HA 0.336 4.705 4.340 0.048 0.000 0.222 260 Q C -0.895 174.963 176.000 -0.236 0.000 1.003 260 Q CA -0.345 55.438 55.803 -0.032 0.000 0.936 260 Q CB 0.683 29.414 28.738 -0.012 0.000 1.204 260 Q HN 0.806 nan 8.270 nan 0.000 0.524 261 Y N 2.513 122.631 120.300 -0.303 0.000 2.650 261 Y HA 0.094 4.668 4.550 0.042 0.000 0.331 261 Y C -1.920 173.686 175.900 -0.490 0.000 1.165 261 Y CA -1.604 56.175 58.100 -0.535 0.000 1.473 261 Y CB 0.681 39.053 38.460 -0.147 0.000 1.224 261 Y HN 0.527 nan 8.280 nan 0.000 0.533 262 P HA -0.024 nan 4.420 nan 0.000 0.268 262 P C -0.599 176.565 177.300 -0.228 0.000 1.205 262 P CA 0.235 63.017 63.100 -0.530 0.000 0.771 262 P CB 0.950 32.017 31.700 -1.055 0.000 0.858 263 L N 1.856 122.965 121.223 -0.189 0.000 2.473 263 L HA 0.024 4.392 4.340 0.048 0.000 0.268 263 L C 2.407 179.210 176.870 -0.112 0.000 1.215 263 L CA -0.148 54.619 54.840 -0.122 0.000 0.823 263 L CB -0.087 41.902 42.059 -0.115 0.000 1.099 263 L HN 0.373 nan 8.230 nan 0.000 0.483 264 Q N 1.480 121.249 119.800 -0.052 0.000 2.112 264 Q HA -0.235 4.134 4.340 0.048 0.000 0.206 264 Q C 2.024 178.018 176.000 -0.011 0.000 0.987 264 Q CA 2.417 58.214 55.803 -0.010 0.000 0.858 264 Q CB -0.287 28.464 28.738 0.022 0.000 0.905 264 Q HN 0.797 nan 8.270 nan 0.000 0.420 265 S N -1.089 114.596 115.700 -0.025 0.000 2.474 265 S HA -0.136 4.362 4.470 0.048 0.000 0.235 265 S C 1.511 176.092 174.600 -0.033 0.000 0.997 265 S CA 1.092 59.284 58.200 -0.015 0.000 0.949 265 S CB -0.163 63.024 63.200 -0.022 0.000 0.766 265 S HN 0.587 nan 8.310 nan 0.000 0.517 266 Q N -0.022 119.726 119.800 -0.086 0.000 2.282 266 Q HA 0.388 4.757 4.340 0.048 0.000 0.206 266 Q C 1.596 177.499 176.000 -0.161 0.000 0.878 266 Q CA -0.137 55.596 55.803 -0.116 0.000 0.944 266 Q CB -0.009 28.634 28.738 -0.158 0.000 1.100 266 Q HN 0.522 nan 8.270 nan 0.000 0.509 267 L N 0.529 121.648 121.223 -0.174 0.000 2.046 267 L HA -0.206 4.163 4.340 0.048 0.000 0.208 267 L C 2.386 179.189 176.870 -0.111 0.000 1.077 267 L CA 1.419 56.066 54.840 -0.322 0.000 0.747 267 L CB -0.277 41.576 42.059 -0.344 0.000 0.896 267 L HN 0.339 nan 8.230 nan 0.000 0.432 268 E N -0.316 119.933 120.200 0.081 0.000 2.051 268 E HA -0.257 4.121 4.350 0.048 0.000 0.192 268 E C 2.349 179.009 176.600 0.100 0.000 0.991 268 E CA 1.511 58.021 56.400 0.182 0.000 0.799 268 E CB 0.027 29.827 29.700 0.166 0.000 0.748 268 E HN 0.281 nan 8.360 nan 0.000 0.449 269 S N -0.794 114.920 115.700 0.023 0.000 2.382 269 S HA -0.229 4.269 4.470 0.048 0.000 0.228 269 S C 1.891 176.462 174.600 -0.048 0.000 1.027 269 S CA 1.626 59.822 58.200 -0.007 0.000 0.991 269 S CB -0.409 62.776 63.200 -0.025 0.000 0.823 269 S HN 0.494 nan 8.310 nan 0.000 0.469 270 H N -0.110 118.816 119.070 -0.241 0.000 2.321 270 H HA -0.034 4.543 4.556 0.035 0.000 0.300 270 H C 1.688 176.823 175.328 -0.321 0.000 1.087 270 H CA 2.399 58.217 56.048 -0.382 0.000 1.319 270 H CB -0.572 28.787 29.762 -0.672 0.000 1.379 270 H HN 0.530 nan 8.280 nan 0.000 0.501 271 F N -0.226 119.656 119.950 -0.114 0.000 2.171 271 F HA -0.157 4.406 4.527 0.059 0.000 0.300 271 F C 2.768 178.522 175.800 -0.077 0.000 1.090 271 F CA 1.082 59.027 58.000 -0.092 0.000 1.293 271 F CB -0.121 38.856 39.000 -0.039 0.000 1.013 271 F HN 0.102 nan 8.300 nan 0.000 0.486 272 R N 0.899 121.467 120.500 0.113 0.000 2.081 272 R HA -0.196 4.172 4.340 0.048 0.000 0.235 272 R C 2.157 178.453 176.300 -0.006 0.000 1.131 272 R CA 1.621 57.754 56.100 0.055 0.000 0.960 272 R CB -0.702 29.624 30.300 0.043 0.000 0.856 272 R HN 0.371 nan 8.270 nan 0.000 0.436 273 M N -0.312 119.242 119.600 -0.077 0.000 2.065 273 M HA -0.189 4.320 4.480 0.048 0.000 0.259 273 M C 1.688 177.918 176.300 -0.115 0.000 1.069 273 M CA 1.840 57.066 55.300 -0.124 0.000 1.110 273 M CB -0.160 32.309 32.600 -0.218 0.000 1.328 273 M HN 0.264 nan 8.290 nan 0.000 0.405 274 L N 0.153 121.284 121.223 -0.154 0.000 2.046 274 L HA -0.181 4.188 4.340 0.048 0.000 0.208 274 L C 2.817 179.693 176.870 0.010 0.000 1.077 274 L CA 1.325 56.115 54.840 -0.083 0.000 0.747 274 L CB -1.089 40.940 42.059 -0.051 0.000 0.896 274 L HN 0.474 nan 8.230 nan 0.000 0.432 275 A N -0.086 122.760 122.820 0.044 0.000 1.855 275 A HA -0.199 4.149 4.320 0.048 0.000 0.215 275 A C 2.151 179.749 177.584 0.024 0.000 1.191 275 A CA 1.501 53.573 52.037 0.058 0.000 0.613 275 A CB -0.459 18.585 19.000 0.074 0.000 0.829 275 A HN 0.423 nan 8.150 nan 0.000 0.442 276 E N -0.530 119.676 120.200 0.009 0.000 2.153 276 E HA -0.206 4.173 4.350 0.048 0.000 0.194 276 E C 1.624 178.213 176.600 -0.019 0.000 0.988 276 E CA 1.161 57.560 56.400 -0.002 0.000 0.811 276 E CB -0.208 29.495 29.700 0.005 0.000 0.746 276 E HN 0.664 nan 8.360 nan 0.000 0.466 277 N N 0.833 119.523 118.700 -0.017 0.000 2.515 277 N HA -0.097 4.672 4.740 0.048 0.000 0.185 277 N C -0.320 175.148 175.510 -0.070 0.000 1.109 277 N CA 0.206 53.244 53.050 -0.020 0.000 0.903 277 N CB 0.094 38.578 38.487 -0.005 0.000 0.969 277 N HN -0.147 nan 8.380 nan 0.000 0.450 278 R N -0.381 120.070 120.500 -0.081 0.000 3.322 278 R HA -0.141 4.228 4.340 0.048 0.000 0.253 278 R C -0.834 175.458 176.300 -0.013 0.000 0.987 278 R CA 0.914 56.928 56.100 -0.143 0.000 0.666 278 R CB -3.028 26.911 30.300 -0.601 0.000 1.072 278 R HN 0.153 nan 8.270 nan 0.000 0.447 279 T N 1.783 116.366 114.554 0.048 0.000 2.778 279 T HA 0.019 4.397 4.350 0.048 0.000 0.282 279 T C -0.817 173.959 174.700 0.128 0.000 0.983 279 T CA -0.453 61.685 62.100 0.063 0.000 1.193 279 T CB 0.706 69.598 68.868 0.041 0.000 0.938 279 T HN 0.204 nan 8.240 nan 0.000 0.523 280 P HA 0.139 nan 4.420 nan 0.000 0.227 280 P C 0.261 177.616 177.300 0.091 0.000 1.161 280 P CA 0.509 63.695 63.100 0.145 0.000 0.788 280 P CB 0.517 32.293 31.700 0.126 0.000 0.822 281 V N -0.097 119.855 119.914 0.064 0.000 2.950 281 V HA 0.412 4.560 4.120 0.048 0.000 0.295 281 V C -2.019 174.085 176.094 0.017 0.000 1.297 281 V CA -1.101 61.224 62.300 0.042 0.000 0.962 281 V CB 2.351 34.194 31.823 0.033 0.000 1.081 281 V HN -0.156 nan 8.190 nan 0.000 0.432 282 L N 6.642 127.864 121.223 -0.002 0.000 2.298 282 L HA 0.957 5.325 4.340 0.048 0.000 0.284 282 L C 0.076 176.877 176.870 -0.115 0.000 1.013 282 L CA 0.156 54.963 54.840 -0.054 0.000 0.824 282 L CB 1.225 43.257 42.059 -0.046 0.000 1.221 282 L HN 0.915 nan 8.230 nan 0.000 0.418 283 A N 5.555 128.296 122.820 -0.133 0.000 2.249 283 A HA 0.695 5.044 4.320 0.048 0.000 0.314 283 A C -0.920 176.493 177.584 -0.285 0.000 1.290 283 A CA -0.508 51.449 52.037 -0.135 0.000 0.893 283 A CB 0.722 19.693 19.000 -0.048 0.000 1.165 283 A HN 0.523 nan 8.150 nan 0.000 0.530 284 V N 4.769 124.486 119.914 -0.328 0.000 2.347 284 V HA 0.231 4.380 4.120 0.048 0.000 0.280 284 V C 0.594 176.675 176.094 -0.021 0.000 1.021 284 V CA -0.090 61.938 62.300 -0.455 0.000 0.847 284 V CB 1.099 32.432 31.823 -0.816 0.000 0.990 284 V HN 0.880 nan 8.190 nan 0.000 0.444 285 L N 3.558 124.759 121.223 -0.038 0.000 2.693 285 L HA 0.470 4.839 4.340 0.048 0.000 0.235 285 L C 1.177 178.029 176.870 -0.030 0.000 1.127 285 L CA 0.044 54.874 54.840 -0.015 0.000 0.914 285 L CB 0.245 42.143 42.059 -0.269 0.000 1.193 285 L HN 0.678 nan 8.230 nan 0.000 0.502 286 A N 0.849 123.780 122.820 0.184 0.000 2.363 286 A HA 0.470 4.819 4.320 0.048 0.000 0.270 286 A C 0.703 178.529 177.584 0.402 0.000 1.121 286 A CA -0.213 51.986 52.037 0.270 0.000 0.800 286 A CB 0.435 19.694 19.000 0.432 0.000 1.052 286 A HN 0.317 nan 8.150 nan 0.000 0.493 287 S N 1.967 117.850 115.700 0.306 0.000 2.614 287 S HA 0.245 4.743 4.470 0.048 0.000 0.265 287 S C 1.124 175.933 174.600 0.347 0.000 1.303 287 S CA 0.112 58.491 58.200 0.300 0.000 1.000 287 S CB 1.068 64.396 63.200 0.215 0.000 0.935 287 S HN 0.662 nan 8.310 nan 0.000 0.551 288 S N 1.569 117.452 115.700 0.305 0.000 2.383 288 S HA -0.118 4.381 4.470 0.048 0.000 0.229 288 S C 2.147 176.845 174.600 0.163 0.000 1.030 288 S CA 1.622 59.980 58.200 0.265 0.000 1.002 288 S CB -0.742 62.584 63.200 0.211 0.000 0.829 288 S HN 0.748 nan 8.310 nan 0.000 0.467 289 S N 1.234 117.019 115.700 0.140 0.000 2.368 289 S HA -0.138 4.360 4.470 0.048 0.000 0.225 289 S C 1.881 176.548 174.600 0.111 0.000 1.030 289 S CA 1.113 59.373 58.200 0.100 0.000 0.999 289 S CB -0.291 62.968 63.200 0.098 0.000 0.844 289 S HN 0.564 nan 8.310 nan 0.000 0.459 290 E N 0.633 120.950 120.200 0.195 0.000 2.051 290 E HA -0.096 4.283 4.350 0.048 0.000 0.192 290 E C 2.001 178.722 176.600 0.202 0.000 0.991 290 E CA 1.138 57.721 56.400 0.305 0.000 0.799 290 E CB -0.274 29.597 29.700 0.285 0.000 0.748 290 E HN 0.467 nan 8.360 nan 0.000 0.449 291 I N 0.998 121.644 120.570 0.127 0.000 2.361 291 I HA -0.243 3.956 4.170 0.048 0.000 0.251 291 I C 2.375 178.493 176.117 0.001 0.000 1.133 291 I CA 0.866 62.185 61.300 0.032 0.000 1.413 291 I CB -0.187 37.864 38.000 0.085 0.000 1.073 291 I HN 0.080 nan 8.210 nan 0.000 0.424 292 A N 0.075 122.901 122.820 0.009 0.000 2.067 292 A HA -0.089 4.260 4.320 0.048 0.000 0.217 292 A C 1.293 178.823 177.584 -0.089 0.000 1.156 292 A CA 0.533 52.553 52.037 -0.028 0.000 0.683 292 A CB -0.461 18.533 19.000 -0.009 0.000 0.808 292 A HN 0.381 nan 8.150 nan 0.000 0.455 293 N N 1.112 119.716 118.700 -0.160 0.000 2.421 293 N HA 0.060 4.829 4.740 0.048 0.000 0.260 293 N C 0.636 175.974 175.510 -0.286 0.000 1.173 293 N CA 0.101 52.940 53.050 -0.351 0.000 0.960 293 N CB 0.400 38.393 38.487 -0.823 0.000 1.273 293 N HN 0.460 nan 8.380 nan 0.000 0.497 294 Q N 2.313 122.005 119.800 -0.179 0.000 2.364 294 Q HA -0.055 4.314 4.340 0.048 0.000 0.207 294 Q C 1.113 177.062 176.000 -0.085 0.000 0.970 294 Q CA 0.814 56.556 55.803 -0.101 0.000 0.888 294 Q CB 0.234 28.932 28.738 -0.067 0.000 0.951 294 Q HN 0.574 nan 8.270 nan 0.000 0.469 295 R N -0.216 120.195 120.500 -0.148 0.000 2.152 295 R HA -0.080 4.289 4.340 0.048 0.000 0.232 295 R C 1.692 178.059 176.300 0.111 0.000 1.117 295 R CA 1.042 57.105 56.100 -0.062 0.000 0.981 295 R CB -0.094 30.138 30.300 -0.114 0.000 0.870 295 R HN 0.306 nan 8.270 nan 0.000 0.451 296 F N -0.049 119.868 119.950 -0.054 0.000 2.615 296 F HA 0.121 4.682 4.527 0.056 0.000 0.297 296 F C 1.458 177.181 175.800 -0.128 0.000 1.124 296 F CA -0.038 57.915 58.000 -0.078 0.000 1.451 296 F CB 0.264 39.218 39.000 -0.076 0.000 1.103 296 F HN 0.203 nan 8.300 nan 0.000 0.569 297 G N 2.058 110.893 108.800 0.058 0.000 2.295 297 G HA2 -0.329 3.660 3.960 0.048 0.000 0.287 297 G HA3 -0.329 3.660 3.960 0.048 0.000 0.287 297 G C -0.177 174.679 174.900 -0.074 0.000 1.055 297 G CA -0.136 44.952 45.100 -0.020 0.000 0.922 297 G HN 0.331 nan 8.290 nan 0.000 0.503 298 M N 1.665 121.190 119.600 -0.124 0.000 2.131 298 M HA 0.284 4.793 4.480 0.048 0.000 0.345 298 M C -2.076 174.167 176.300 -0.095 0.000 1.060 298 M CA -1.823 53.257 55.300 -0.366 0.000 1.011 298 M CB 1.688 33.824 32.600 -0.773 0.000 1.328 298 M HN 0.015 nan 8.290 nan 0.000 0.396 299 P HA 0.002 nan 4.420 nan 0.000 0.268 299 P C -0.646 176.846 177.300 0.320 0.000 1.205 299 P CA -0.011 63.217 63.100 0.214 0.000 0.771 299 P CB 0.692 32.521 31.700 0.215 0.000 0.858 300 D N 2.154 122.629 120.400 0.124 0.000 2.688 300 D HA -0.017 4.651 4.640 0.048 0.000 0.228 300 D C 0.946 177.178 176.300 -0.114 0.000 1.116 300 D CA -0.336 53.609 54.000 -0.092 0.000 1.023 300 D CB -0.898 39.818 40.800 -0.139 0.000 1.100 300 D HN 0.338 nan 8.370 nan 0.000 0.487 301 Y N 0.307 120.593 120.300 -0.024 0.000 2.544 301 Y HA 0.080 4.659 4.550 0.049 0.000 0.286 301 Y C 0.935 176.955 175.900 0.199 0.000 1.141 301 Y CA 0.069 58.242 58.100 0.122 0.000 1.299 301 Y CB -0.652 37.832 38.460 0.040 0.000 1.030 301 Y HN 0.141 nan 8.280 nan 0.000 0.543 302 F N -1.081 118.566 119.950 -0.506 0.000 2.724 302 F HA 0.499 5.055 4.527 0.049 0.000 0.306 302 F C 1.546 177.068 175.800 -0.464 0.000 1.100 302 F CA -0.638 57.090 58.000 -0.454 0.000 1.255 302 F CB -0.154 38.406 39.000 -0.734 0.000 1.072 302 F HN -0.257 nan 8.300 nan 0.000 0.589 303 R N 0.416 120.346 120.500 -0.950 0.000 2.312 303 R HA 0.303 4.672 4.340 0.048 0.000 0.205 303 R C -0.116 176.020 176.300 -0.273 0.000 0.904 303 R CA 0.197 55.864 56.100 -0.721 0.000 1.052 303 R CB 0.236 30.078 30.300 -0.764 0.000 1.014 303 R HN 0.399 nan 8.270 nan 0.000 0.503 304 Q N -0.464 119.230 119.800 -0.177 0.000 2.451 304 Q HA 0.368 4.736 4.340 0.048 0.000 0.281 304 Q C -0.969 175.058 176.000 0.045 0.000 1.099 304 Q CA -0.596 55.185 55.803 -0.038 0.000 0.806 304 Q CB 2.732 31.460 28.738 -0.017 0.000 1.419 304 Q HN -0.051 nan 8.270 nan 0.000 0.427 305 S N -0.358 115.370 115.700 0.046 0.000 2.652 305 S HA 0.890 5.388 4.470 0.048 0.000 0.270 305 S C -0.186 174.440 174.600 0.044 0.000 1.243 305 S CA -0.290 57.944 58.200 0.056 0.000 0.999 305 S CB 1.359 64.573 63.200 0.023 0.000 0.973 305 S HN 0.751 nan 8.310 nan 0.000 0.544 306 G N 0.002 108.803 108.800 0.001 0.000 2.451 306 G HA2 0.507 4.496 3.960 0.048 0.000 0.292 306 G HA3 0.507 4.496 3.960 0.048 0.000 0.292 306 G C -1.676 172.986 174.900 -0.397 0.000 1.427 306 G CA -0.625 44.335 45.100 -0.233 0.000 0.792 306 G HN 0.597 nan 8.290 nan 0.000 0.498 307 T N 0.466 114.648 114.554 -0.619 0.000 2.824 307 T HA 0.613 4.992 4.350 0.048 0.000 0.282 307 T C -1.600 172.713 174.700 -0.645 0.000 0.993 307 T CA -0.100 61.733 62.100 -0.445 0.000 0.967 307 T CB 1.071 69.818 68.868 -0.203 0.000 0.960 307 T HN 0.377 nan 8.240 nan 0.000 0.441 308 Y N 1.699 122.005 120.300 0.011 0.000 2.402 308 Y HA 0.517 5.099 4.550 0.054 0.000 0.325 308 Y C 1.142 177.072 175.900 0.050 0.000 1.009 308 Y CA -0.446 57.693 58.100 0.064 0.000 1.278 308 Y CB 1.214 39.771 38.460 0.162 0.000 1.105 308 Y HN 1.009 nan 8.280 nan 0.000 0.476 309 G N 1.399 110.272 108.800 0.122 0.000 2.629 309 G HA2 -0.366 3.622 3.960 0.048 0.000 0.313 309 G HA3 -0.366 3.622 3.960 0.048 0.000 0.313 309 G C 1.199 176.133 174.900 0.057 0.000 1.217 309 G CA 0.789 45.938 45.100 0.082 0.000 0.994 309 G HN 0.509 nan 8.290 nan 0.000 0.549 310 S N 0.483 116.220 115.700 0.063 0.000 2.558 310 S HA 0.372 4.871 4.470 0.048 0.000 0.217 310 S C 1.003 175.629 174.600 0.043 0.000 0.975 310 S CA 0.360 58.585 58.200 0.042 0.000 0.912 310 S CB 0.031 63.254 63.200 0.038 0.000 0.776 310 S HN 0.433 nan 8.310 nan 0.000 0.526 311 I N 1.993 122.607 120.570 0.072 0.000 2.336 311 I HA 0.241 4.440 4.170 0.048 0.000 0.292 311 I C -0.300 175.835 176.117 0.029 0.000 0.991 311 I CA -0.166 61.169 61.300 0.057 0.000 1.227 311 I CB 1.744 39.801 38.000 0.094 0.000 1.366 311 I HN -0.108 nan 8.210 nan 0.000 0.466 312 T N 5.857 120.399 114.554 -0.021 0.000 2.794 312 T HA 0.522 4.901 4.350 0.048 0.000 0.280 312 T C -0.319 174.330 174.700 -0.085 0.000 0.987 312 T CA -0.436 61.634 62.100 -0.050 0.000 0.993 312 T CB 1.752 70.595 68.868 -0.041 0.000 0.939 312 T HN 0.186 nan 8.240 nan 0.000 0.449 313 V N 3.203 123.059 119.914 -0.096 0.000 2.540 313 V HA 0.488 4.637 4.120 0.048 0.000 0.302 313 V C -0.150 175.926 176.094 -0.030 0.000 1.035 313 V CA -0.866 61.352 62.300 -0.137 0.000 0.873 313 V CB 1.863 33.454 31.823 -0.386 0.000 0.992 313 V HN 0.875 nan 8.190 nan 0.000 0.428 314 E N 2.625 122.824 120.200 -0.002 0.000 2.176 314 E HA 0.541 4.919 4.350 0.048 0.000 0.267 314 E C -0.907 175.732 176.600 0.065 0.000 0.893 314 E CA -0.278 56.140 56.400 0.030 0.000 0.761 314 E CB 1.734 31.449 29.700 0.026 0.000 1.133 314 E HN 0.664 nan 8.360 nan 0.000 0.409 315 S N 4.105 119.853 115.700 0.079 0.000 2.462 315 S HA 0.449 4.948 4.470 0.048 0.000 0.294 315 S C -0.937 173.748 174.600 0.141 0.000 1.144 315 S CA -0.633 57.637 58.200 0.117 0.000 1.088 315 S CB 0.535 63.780 63.200 0.075 0.000 1.009 315 S HN 0.459 nan 8.310 nan 0.000 0.484 316 K N 3.653 124.167 120.400 0.191 0.000 2.378 316 K HA 0.411 4.760 4.320 0.048 0.000 0.252 316 K C -0.776 175.961 176.600 0.227 0.000 0.931 316 K CA -0.565 55.823 56.287 0.168 0.000 0.794 316 K CB 1.874 34.436 32.500 0.104 0.000 1.181 316 K HN 0.606 nan 8.250 nan 0.000 0.425 317 M N 2.251 121.943 119.600 0.154 0.000 2.217 317 M HA 0.094 4.603 4.480 0.048 0.000 0.354 317 M C 0.814 177.074 176.300 -0.066 0.000 1.225 317 M CA 0.196 55.481 55.300 -0.024 0.000 1.137 317 M CB 0.801 33.379 32.600 -0.037 0.000 1.576 317 M HN 0.859 nan 8.290 nan 0.000 0.461 318 T N -0.326 114.137 114.554 -0.152 0.000 2.121 318 T HA 0.346 4.725 4.350 0.048 0.000 0.197 318 T C 0.070 174.704 174.700 -0.111 0.000 0.822 318 T CA -0.819 61.228 62.100 -0.088 0.000 1.195 318 T CB 0.129 68.970 68.868 -0.045 0.000 3.009 318 T HN 0.712 nan 8.240 nan 0.000 0.449 319 Q N 0.516 120.264 119.800 -0.087 0.000 2.237 319 Q HA 0.524 4.893 4.340 0.048 0.000 0.219 319 Q C -0.545 175.401 176.000 -0.090 0.000 0.999 319 Q CA -0.926 54.834 55.803 -0.071 0.000 0.959 319 Q CB 0.787 29.499 28.738 -0.044 0.000 1.173 319 Q HN 0.730 nan 8.270 nan 0.000 0.527 320 Q N 0.422 120.183 119.800 -0.064 0.000 2.323 320 Q HA 0.530 4.899 4.340 0.048 0.000 0.271 320 Q C -1.983 173.994 176.000 -0.038 0.000 1.048 320 Q CA -0.740 55.029 55.803 -0.056 0.000 0.792 320 Q CB 2.375 31.082 28.738 -0.051 0.000 1.280 320 Q HN 0.577 nan 8.270 nan 0.000 0.441 321 V N 2.791 122.686 119.914 -0.033 0.000 2.483 321 V HA 0.550 4.698 4.120 0.048 0.000 0.297 321 V C 0.379 176.454 176.094 -0.032 0.000 1.027 321 V CA -0.642 61.641 62.300 -0.028 0.000 0.855 321 V CB 1.582 33.391 31.823 -0.023 0.000 0.995 321 V HN 0.885 nan 8.190 nan 0.000 0.424 322 G N 3.320 112.101 108.800 -0.032 0.000 2.441 322 G HA2 0.443 4.431 3.960 0.048 0.000 0.243 322 G HA3 0.443 4.431 3.960 0.048 0.000 0.243 322 G C 0.375 175.249 174.900 -0.043 0.000 1.281 322 G CA -0.230 44.847 45.100 -0.038 0.000 0.854 322 G HN 0.748 nan 8.290 nan 0.000 0.560 323 L N 1.476 122.664 121.223 -0.058 0.000 2.766 323 L HA 0.402 4.771 4.340 0.048 0.000 0.242 323 L C 1.182 178.010 176.870 -0.071 0.000 1.136 323 L CA 0.450 55.249 54.840 -0.068 0.000 0.933 323 L CB -0.267 41.733 42.059 -0.097 0.000 1.241 323 L HN 0.953 nan 8.230 nan 0.000 0.522 324 G N -0.238 108.524 108.800 -0.063 0.000 2.617 324 G HA2 -0.090 3.898 3.960 0.048 0.000 0.686 324 G HA3 -0.090 3.898 3.960 0.048 0.000 0.686 324 G C -0.378 174.483 174.900 -0.065 0.000 1.214 324 G CA -0.604 44.461 45.100 -0.057 0.000 0.796 324 G HN 0.133 nan 8.290 nan 0.000 0.654 325 D N -0.869 119.500 120.400 -0.051 0.000 2.911 325 D HA -0.096 4.573 4.640 0.048 0.000 0.227 325 D C 1.909 178.180 176.300 -0.048 0.000 1.164 325 D CA 3.431 57.402 54.000 -0.048 0.000 0.782 325 D CB -1.278 39.488 40.800 -0.057 0.000 1.094 325 D HN 2.474 nan 8.370 nan 0.000 0.425 326 G N -1.084 107.689 108.800 -0.044 0.000 2.189 326 G HA2 -0.339 3.649 3.960 0.048 0.000 0.267 326 G HA3 -0.339 3.649 3.960 0.048 0.000 0.267 326 G C 0.387 175.256 174.900 -0.051 0.000 0.975 326 G CA 0.340 45.416 45.100 -0.039 0.000 0.644 326 G HN 0.493 nan 8.290 nan 0.000 0.537 327 I N 1.416 121.940 120.570 -0.076 0.000 2.556 327 I HA 0.349 4.548 4.170 0.048 0.000 0.284 327 I C 0.602 176.667 176.117 -0.086 0.000 1.114 327 I CA 0.270 61.507 61.300 -0.105 0.000 1.418 327 I CB 0.671 38.562 38.000 -0.183 0.000 1.394 327 I HN 0.022 nan 8.210 nan 0.000 0.552 328 M N 5.556 125.112 119.600 -0.073 0.000 2.253 328 M HA 0.464 4.973 4.480 0.048 0.000 0.314 328 M C -0.223 176.045 176.300 -0.053 0.000 1.019 328 M CA -0.828 54.439 55.300 -0.054 0.000 0.932 328 M CB 1.658 34.236 32.600 -0.037 0.000 1.606 328 M HN 0.585 nan 8.290 nan 0.000 0.430 329 A N 2.876 125.673 122.820 -0.039 0.000 2.252 329 A HA 0.564 4.913 4.320 0.048 0.000 0.309 329 A C -0.603 176.976 177.584 -0.007 0.000 1.285 329 A CA -0.563 51.465 52.037 -0.015 0.000 0.900 329 A CB 0.077 19.074 19.000 -0.005 0.000 1.157 329 A HN 0.713 nan 8.150 nan 0.000 0.536 330 D N 3.048 123.465 120.400 0.029 0.000 2.198 330 D HA 0.455 5.124 4.640 0.048 0.000 0.245 330 D C -0.082 176.204 176.300 -0.023 0.000 1.079 330 D CA 0.377 54.372 54.000 -0.008 0.000 0.854 330 D CB 1.381 42.239 40.800 0.097 0.000 1.148 330 D HN 0.511 nan 8.370 nan 0.000 0.456 331 M N 1.844 121.316 119.600 -0.213 0.000 2.472 331 M HA 0.460 4.969 4.480 0.048 0.000 0.331 331 M C -1.004 175.051 176.300 -0.409 0.000 1.170 331 M CA -0.691 54.522 55.300 -0.145 0.000 1.009 331 M CB 1.462 34.030 32.600 -0.053 0.000 1.672 331 M HN 0.298 nan 8.290 nan 0.000 0.453 332 Y N -0.994 119.365 120.300 0.099 0.000 2.638 332 Y HA 0.630 5.209 4.550 0.048 0.000 0.339 332 Y C 0.066 176.017 175.900 0.084 0.000 1.084 332 Y CA -1.028 57.136 58.100 0.106 0.000 1.068 332 Y CB 2.043 40.602 38.460 0.165 0.000 1.294 332 Y HN 0.630 nan 8.280 nan 0.000 0.480 333 T N -0.154 114.553 114.554 0.254 0.000 2.841 333 T HA 0.751 5.130 4.350 0.048 0.000 0.283 333 T C -1.263 173.548 174.700 0.185 0.000 1.000 333 T CA -0.771 61.435 62.100 0.177 0.000 0.977 333 T CB 0.751 69.684 68.868 0.108 0.000 0.979 333 T HN 0.511 nan 8.240 nan 0.000 0.446 334 L N 3.082 124.409 121.223 0.173 0.000 2.280 334 L HA 0.451 4.820 4.340 0.048 0.000 0.287 334 L C 0.123 177.067 176.870 0.123 0.000 1.023 334 L CA -0.769 54.172 54.840 0.168 0.000 0.819 334 L CB 1.710 43.914 42.059 0.242 0.000 1.212 334 L HN 0.780 nan 8.230 nan 0.000 0.420 335 T N 4.767 119.371 114.554 0.083 0.000 2.744 335 T HA 0.531 4.909 4.350 0.048 0.000 0.291 335 T C 0.044 174.758 174.700 0.024 0.000 0.957 335 T CA -0.144 61.990 62.100 0.057 0.000 1.002 335 T CB 0.641 69.534 68.868 0.043 0.000 0.919 335 T HN 0.273 nan 8.240 nan 0.000 0.468 336 I N 4.328 124.917 120.570 0.032 0.000 2.355 336 I HA 0.422 4.620 4.170 0.048 0.000 0.288 336 I C 0.443 176.567 176.117 0.012 0.000 0.999 336 I CA -0.681 60.617 61.300 -0.003 0.000 1.163 336 I CB 0.980 39.011 38.000 0.051 0.000 1.316 336 I HN 0.313 nan 8.210 nan 0.000 0.454 337 R N 5.308 125.803 120.500 -0.008 0.000 2.637 337 R HA 0.675 5.044 4.340 0.048 0.000 0.291 337 R C -0.833 175.472 176.300 0.009 0.000 0.963 337 R CA -0.833 55.271 56.100 0.007 0.000 0.901 337 R CB 2.758 33.059 30.300 0.002 0.000 1.160 337 R HN 0.574 nan 8.270 nan 0.000 0.457 338 E N 1.476 121.687 120.200 0.018 0.000 2.347 338 E HA 0.317 4.696 4.350 0.048 0.000 0.285 338 E C -1.465 175.147 176.600 0.020 0.000 0.925 338 E CA -0.595 55.818 56.400 0.022 0.000 0.779 338 E CB 1.833 31.553 29.700 0.033 0.000 1.233 338 E HN 0.749 nan 8.360 nan 0.000 0.414 339 A N 2.210 125.040 122.820 0.017 0.000 2.540 339 A HA 0.445 4.794 4.320 0.048 0.000 0.239 339 A C 1.274 178.869 177.584 0.018 0.000 1.061 339 A CA 1.218 53.264 52.037 0.015 0.000 0.758 339 A CB -0.374 18.634 19.000 0.012 0.000 0.991 339 A HN 1.339 nan 8.150 nan 0.000 0.502 340 G N 0.804 109.614 108.800 0.017 0.000 2.199 340 G HA2 -0.185 3.804 3.960 0.048 0.000 0.254 340 G HA3 -0.185 3.804 3.960 0.048 0.000 0.254 340 G C 0.100 175.012 174.900 0.020 0.000 0.982 340 G CA 0.557 45.668 45.100 0.017 0.000 0.632 340 G HN 0.936 nan 8.290 nan 0.000 0.529 341 Q N 0.267 120.081 119.800 0.023 0.000 2.377 341 Q HA 0.481 4.850 4.340 0.048 0.000 0.271 341 Q C -0.017 176.002 176.000 0.031 0.000 1.077 341 Q CA -0.684 55.135 55.803 0.027 0.000 0.820 341 Q CB 1.630 30.387 28.738 0.031 0.000 1.347 341 Q HN 0.449 nan 8.270 nan 0.000 0.444 342 K N 1.008 121.429 120.400 0.035 0.000 2.382 342 K HA 0.204 4.553 4.320 0.048 0.000 0.275 342 K C -0.074 176.557 176.600 0.052 0.000 1.009 342 K CA 0.093 56.406 56.287 0.044 0.000 0.970 342 K CB 0.316 32.847 32.500 0.052 0.000 0.934 342 K HN 0.407 nan 8.250 nan 0.000 0.479 343 T N 3.511 118.095 114.554 0.050 0.000 2.901 343 T HA 0.211 4.589 4.350 0.048 0.000 0.301 343 T C 0.146 174.893 174.700 0.077 0.000 1.012 343 T CA -0.116 62.016 62.100 0.053 0.000 1.135 343 T CB 0.247 69.139 68.868 0.040 0.000 0.936 343 T HN 0.243 nan 8.240 nan 0.000 0.539 344 I N 2.489 123.110 120.570 0.086 0.000 2.498 344 I HA 0.340 4.538 4.170 0.048 0.000 0.290 344 I C 0.114 176.297 176.117 0.110 0.000 1.032 344 I CA -0.665 60.709 61.300 0.125 0.000 1.073 344 I CB 2.001 40.083 38.000 0.137 0.000 1.251 344 I HN 0.504 nan 8.210 nan 0.000 0.426 345 S N 4.699 120.463 115.700 0.106 0.000 2.451 345 S HA 0.656 5.155 4.470 0.048 0.000 0.301 345 S C -0.254 174.413 174.600 0.112 0.000 1.116 345 S CA -0.546 57.709 58.200 0.091 0.000 1.093 345 S CB 1.982 65.213 63.200 0.052 0.000 1.017 345 S HN 0.302 nan 8.310 nan 0.000 0.482 346 V N 5.619 125.608 119.914 0.125 0.000 2.378 346 V HA 0.381 4.530 4.120 0.048 0.000 0.288 346 V C -2.450 173.714 176.094 0.117 0.000 1.016 346 V CA -2.255 60.122 62.300 0.129 0.000 0.840 346 V CB 1.334 33.243 31.823 0.144 0.000 0.994 346 V HN 0.608 nan 8.190 nan 0.000 0.431 347 P HA 0.250 nan 4.420 nan 0.000 0.271 347 P C -0.822 176.530 177.300 0.087 0.000 1.216 347 P CA -0.013 63.140 63.100 0.088 0.000 0.776 347 P CB 0.836 32.573 31.700 0.062 0.000 0.881 348 V N 4.135 124.120 119.914 0.118 0.000 2.540 348 V HA 0.323 4.472 4.120 0.048 0.000 0.302 348 V C -0.059 176.106 176.094 0.119 0.000 1.035 348 V CA -0.689 61.665 62.300 0.091 0.000 0.873 348 V CB 2.316 34.215 31.823 0.126 0.000 0.992 348 V HN 0.186 nan 8.190 nan 0.000 0.428 349 V N 4.355 124.299 119.914 0.050 0.000 2.313 349 V HA 0.368 4.517 4.120 0.048 0.000 0.278 349 V C -0.232 175.926 176.094 0.105 0.000 1.017 349 V CA -0.460 61.887 62.300 0.079 0.000 0.823 349 V CB 0.999 32.846 31.823 0.040 0.000 1.010 349 V HN 0.932 nan 8.190 nan 0.000 0.443 350 H N 4.563 123.687 119.070 0.090 0.000 2.551 350 H HA 0.463 5.047 4.556 0.047 0.000 0.321 350 H C -0.930 174.495 175.328 0.163 0.000 1.028 350 H CA -0.810 55.302 56.048 0.107 0.000 1.215 350 H CB 1.897 31.865 29.762 0.344 0.000 1.414 350 H HN 0.451 nan 8.280 nan 0.000 0.480 351 V N 6.480 126.407 119.914 0.020 0.000 2.287 351 V HA 0.030 4.179 4.120 0.048 0.000 0.246 351 V C 1.569 177.513 176.094 -0.250 0.000 1.165 351 V CA 0.603 62.883 62.300 -0.033 0.000 1.088 351 V CB 0.272 32.224 31.823 0.215 0.000 1.242 351 V HN 1.054 nan 8.190 nan 0.000 0.497 352 G N 3.994 112.502 108.800 -0.488 0.000 2.448 352 G HA2 -0.193 3.796 3.960 0.048 0.000 0.219 352 G HA3 -0.193 3.796 3.960 0.048 0.000 0.219 352 G C 0.905 175.765 174.900 -0.067 0.000 1.127 352 G CA 0.722 45.548 45.100 -0.457 0.000 0.766 352 G HN 0.768 nan 8.290 nan 0.000 0.552 353 N N -0.784 117.904 118.700 -0.019 0.000 2.467 353 N HA 0.152 4.920 4.740 0.048 0.000 0.278 353 N C -0.629 174.937 175.510 0.093 0.000 1.306 353 N CA -1.191 51.886 53.050 0.045 0.000 0.905 353 N CB -0.332 38.164 38.487 0.016 0.000 1.236 353 N HN -0.008 nan 8.380 nan 0.000 0.509 354 F N 3.693 123.642 119.950 -0.002 0.000 2.502 354 F HA 0.323 4.884 4.527 0.057 0.000 0.371 354 F C -1.795 174.028 175.800 0.038 0.000 1.083 354 F CA -2.412 55.599 58.000 0.018 0.000 1.174 354 F CB 0.326 39.344 39.000 0.030 0.000 1.096 354 F HN 0.079 nan 8.300 nan 0.000 0.545 355 P HA 0.030 nan 4.420 nan 0.000 0.269 355 P C -0.209 177.250 177.300 0.264 0.000 1.209 355 P CA 0.132 63.391 63.100 0.266 0.000 0.776 355 P CB 0.937 32.742 31.700 0.174 0.000 0.876 356 D N 1.183 121.668 120.400 0.142 0.000 2.423 356 D HA -0.064 4.605 4.640 0.048 0.000 0.208 356 D C 0.942 177.274 176.300 0.054 0.000 1.068 356 D CA 0.266 54.307 54.000 0.068 0.000 0.860 356 D CB 0.132 40.954 40.800 0.036 0.000 0.992 356 D HN 0.252 nan 8.370 nan 0.000 0.504 357 Q N 1.127 120.969 119.800 0.070 0.000 2.331 357 Q HA 0.051 4.419 4.340 0.048 0.000 0.203 357 Q C 0.951 176.980 176.000 0.048 0.000 0.944 357 Q CA 0.902 56.735 55.803 0.050 0.000 0.892 357 Q CB 0.636 29.406 28.738 0.052 0.000 0.983 357 Q HN 0.452 nan 8.270 nan 0.000 0.482 358 T N -2.676 111.919 114.554 0.068 0.000 2.906 358 T HA 0.748 5.126 4.350 0.048 0.000 0.295 358 T C -0.646 174.112 174.700 0.097 0.000 1.075 358 T CA -0.822 61.316 62.100 0.064 0.000 1.005 358 T CB 2.178 71.076 68.868 0.051 0.000 1.136 358 T HN 0.103 nan 8.240 nan 0.000 0.498 359 A N 1.682 124.551 122.820 0.082 0.000 2.340 359 A HA 0.669 5.018 4.320 0.048 0.000 0.268 359 A C 0.776 178.413 177.584 0.088 0.000 1.100 359 A CA -0.557 51.547 52.037 0.112 0.000 0.803 359 A CB -0.089 18.957 19.000 0.077 0.000 1.043 359 A HN 1.629 nan 8.150 nan 0.000 0.488 360 V N 1.444 121.419 119.914 0.101 0.000 2.881 360 V HA 0.564 4.713 4.120 0.048 0.000 0.303 360 V C 0.727 176.813 176.094 -0.013 0.000 1.070 360 V CA -0.210 62.073 62.300 -0.029 0.000 1.074 360 V CB 0.602 32.284 31.823 -0.235 0.000 1.012 360 V HN 1.276 nan 8.190 nan 0.000 0.482 361 S N 2.393 118.070 115.700 -0.039 0.000 2.580 361 S HA 0.089 4.588 4.470 0.048 0.000 0.266 361 S C 1.537 176.124 174.600 -0.022 0.000 1.354 361 S CA 0.157 58.342 58.200 -0.025 0.000 1.008 361 S CB 0.809 63.989 63.200 -0.032 0.000 0.898 361 S HN 1.843 nan 8.310 nan 0.000 0.555 362 S N 0.848 116.539 115.700 -0.014 0.000 2.383 362 S HA -0.208 4.290 4.470 0.048 0.000 0.229 362 S C 1.385 175.972 174.600 -0.022 0.000 1.030 362 S CA 1.436 59.629 58.200 -0.012 0.000 1.002 362 S CB -0.871 62.320 63.200 -0.015 0.000 0.829 362 S HN 0.805 nan 8.310 nan 0.000 0.467 363 E N 1.224 121.406 120.200 -0.030 0.000 2.047 363 E HA -0.005 4.374 4.350 0.048 0.000 0.191 363 E C 2.234 178.808 176.600 -0.044 0.000 0.987 363 E CA 1.147 57.527 56.400 -0.034 0.000 0.799 363 E CB -0.653 29.027 29.700 -0.034 0.000 0.752 363 E HN 0.401 nan 8.360 nan 0.000 0.449 364 V N 0.873 120.750 119.914 -0.062 0.000 2.343 364 V HA -0.282 3.867 4.120 0.048 0.000 0.247 364 V C 2.138 178.182 176.094 -0.084 0.000 1.051 364 V CA 2.220 64.463 62.300 -0.096 0.000 1.036 364 V CB -0.841 30.892 31.823 -0.151 0.000 0.654 364 V HN 0.355 nan 8.190 nan 0.000 0.451 365 T N -0.535 113.987 114.554 -0.054 0.000 2.746 365 T HA -0.260 4.119 4.350 0.048 0.000 0.267 365 T C 1.955 176.653 174.700 -0.003 0.000 1.039 365 T CA 1.888 63.981 62.100 -0.012 0.000 1.142 365 T CB -0.202 68.679 68.868 0.021 0.000 0.866 365 T HN 0.444 nan 8.240 nan 0.000 0.444 366 K N 0.993 121.387 120.400 -0.011 0.000 2.026 366 K HA -0.039 4.310 4.320 0.048 0.000 0.208 366 K C 2.510 179.103 176.600 -0.011 0.000 1.048 366 K CA 1.233 57.516 56.287 -0.008 0.000 0.929 366 K CB -0.334 32.158 32.500 -0.012 0.000 0.713 366 K HN 0.277 nan 8.250 nan 0.000 0.439 367 A N 1.040 123.847 122.820 -0.023 0.000 1.902 367 A HA -0.156 4.192 4.320 0.048 0.000 0.217 367 A C 2.031 179.604 177.584 -0.019 0.000 1.181 367 A CA 1.423 53.445 52.037 -0.025 0.000 0.623 367 A CB -0.612 18.365 19.000 -0.039 0.000 0.818 367 A HN 0.390 nan 8.150 nan 0.000 0.443 368 L N -0.301 120.910 121.223 -0.021 0.000 2.027 368 L HA 0.020 4.388 4.340 0.048 0.000 0.206 368 L C 2.654 179.533 176.870 0.016 0.000 1.074 368 L CA 2.151 56.989 54.840 -0.003 0.000 0.745 368 L CB -0.933 41.129 42.059 0.004 0.000 0.898 368 L HN 0.329 nan 8.230 nan 0.000 0.433 369 A N -1.257 121.574 122.820 0.019 0.000 1.908 369 A HA -0.216 4.133 4.320 0.048 0.000 0.218 369 A C 2.394 179.987 177.584 0.015 0.000 1.181 369 A CA 2.148 54.199 52.037 0.022 0.000 0.627 369 A CB -1.044 17.969 19.000 0.022 0.000 0.818 369 A HN 0.544 nan 8.150 nan 0.000 0.445 370 S N -0.644 115.061 115.700 0.008 0.000 2.368 370 S HA -0.139 4.360 4.470 0.048 0.000 0.225 370 S C 1.878 176.482 174.600 0.006 0.000 1.030 370 S CA 1.441 59.645 58.200 0.006 0.000 0.999 370 S CB -0.442 62.758 63.200 -0.000 0.000 0.844 370 S HN 0.515 nan 8.310 nan 0.000 0.459 371 L N 1.934 123.159 121.223 0.005 0.000 2.017 371 L HA -0.031 4.337 4.340 0.048 0.000 0.208 371 L C 2.183 179.060 176.870 0.013 0.000 1.073 371 L CA 1.641 56.484 54.840 0.006 0.000 0.745 371 L CB -0.788 41.272 42.059 0.002 0.000 0.894 371 L HN 0.128 nan 8.230 nan 0.000 0.432 372 V N -0.032 119.892 119.914 0.017 0.000 2.295 372 V HA -0.283 3.866 4.120 0.048 0.000 0.246 372 V C 2.342 178.449 176.094 0.022 0.000 1.049 372 V CA 1.953 64.266 62.300 0.021 0.000 1.024 372 V CB -0.848 30.989 31.823 0.024 0.000 0.648 372 V HN 0.444 nan 8.190 nan 0.000 0.447 373 D N -0.460 119.952 120.400 0.021 0.000 2.104 373 D HA -0.218 4.451 4.640 0.048 0.000 0.194 373 D C 2.196 178.508 176.300 0.021 0.000 0.994 373 D CA 1.727 55.740 54.000 0.021 0.000 0.830 373 D CB -0.242 40.569 40.800 0.018 0.000 0.959 373 D HN 0.467 nan 8.370 nan 0.000 0.452 374 Q N 0.331 120.140 119.800 0.016 0.000 2.050 374 Q HA -0.098 4.271 4.340 0.048 0.000 0.202 374 Q C 1.970 177.980 176.000 0.017 0.000 0.980 374 Q CA 1.987 57.798 55.803 0.014 0.000 0.840 374 Q CB -0.636 28.108 28.738 0.008 0.000 0.898 374 Q HN 0.157 nan 8.270 nan 0.000 0.424 375 T N 0.453 115.018 114.554 0.018 0.000 2.746 375 T HA -0.144 4.235 4.350 0.048 0.000 0.267 375 T C 1.741 176.460 174.700 0.032 0.000 1.039 375 T CA 1.493 63.606 62.100 0.022 0.000 1.142 375 T CB -0.682 68.200 68.868 0.024 0.000 0.866 375 T HN 0.479 nan 8.240 nan 0.000 0.444 376 A N 1.627 124.468 122.820 0.036 0.000 1.902 376 A HA -0.143 4.206 4.320 0.048 0.000 0.217 376 A C 2.319 179.935 177.584 0.052 0.000 1.181 376 A CA 1.359 53.426 52.037 0.049 0.000 0.623 376 A CB -0.466 18.561 19.000 0.044 0.000 0.818 376 A HN 0.400 nan 8.150 nan 0.000 0.443 377 E N -0.575 119.648 120.200 0.038 0.000 2.058 377 E HA -0.155 4.224 4.350 0.048 0.000 0.194 377 E C 2.178 178.798 176.600 0.032 0.000 0.997 377 E CA 1.838 58.259 56.400 0.035 0.000 0.801 377 E CB -0.508 29.207 29.700 0.024 0.000 0.746 377 E HN 0.618 nan 8.360 nan 0.000 0.450 378 T N 1.152 115.720 114.554 0.023 0.000 2.708 378 T HA -0.171 4.208 4.350 0.048 0.000 0.266 378 T C 1.944 176.647 174.700 0.004 0.000 1.037 378 T CA 1.788 63.894 62.100 0.010 0.000 1.146 378 T CB -0.130 68.740 68.868 0.003 0.000 0.865 378 T HN -0.008 nan 8.240 nan 0.000 0.435 379 K N 1.341 121.752 120.400 0.018 0.000 2.026 379 K HA 0.001 4.350 4.320 0.048 0.000 0.208 379 K C 2.353 178.994 176.600 0.068 0.000 1.048 379 K CA 1.284 57.575 56.287 0.007 0.000 0.929 379 K CB -0.239 32.293 32.500 0.053 0.000 0.713 379 K HN 0.199 nan 8.250 nan 0.000 0.439 380 R N 0.256 120.840 120.500 0.139 0.000 2.105 380 R HA -0.174 4.195 4.340 0.048 0.000 0.239 380 R C 1.989 178.374 176.300 0.142 0.000 1.135 380 R CA 1.998 58.218 56.100 0.200 0.000 0.967 380 R CB -0.488 29.886 30.300 0.123 0.000 0.861 380 R HN 0.307 nan 8.270 nan 0.000 0.442 381 N N 0.154 118.895 118.700 0.069 0.000 2.104 381 N HA -0.219 4.550 4.740 0.048 0.000 0.190 381 N C 1.852 177.374 175.510 0.021 0.000 1.024 381 N CA 1.729 54.803 53.050 0.041 0.000 0.853 381 N CB -0.164 38.335 38.487 0.020 0.000 1.008 381 N HN 0.196 nan 8.380 nan 0.000 0.424 382 M N -0.320 119.262 119.600 -0.030 0.000 2.080 382 M HA -0.214 4.294 4.480 0.048 0.000 0.260 382 M C 1.278 177.530 176.300 -0.081 0.000 1.068 382 M CA 1.701 56.940 55.300 -0.103 0.000 1.109 382 M CB -0.934 31.538 32.600 -0.213 0.000 1.342 382 M HN 0.339 nan 8.290 nan 0.000 0.405 383 Y N 0.374 120.681 120.300 0.013 0.000 2.181 383 Y HA -0.282 4.297 4.550 0.048 0.000 0.288 383 Y C 2.522 178.428 175.900 0.010 0.000 1.146 383 Y CA 1.762 59.870 58.100 0.013 0.000 1.164 383 Y CB -0.411 38.057 38.460 0.014 0.000 0.982 383 Y HN 0.381 nan 8.280 nan 0.000 0.515 384 E N 0.562 120.864 120.200 0.170 0.000 2.085 384 E HA -0.217 4.162 4.350 0.048 0.000 0.194 384 E C 2.196 178.834 176.600 0.064 0.000 0.994 384 E CA 1.821 58.278 56.400 0.096 0.000 0.801 384 E CB -0.304 29.438 29.700 0.069 0.000 0.743 384 E HN 0.357 nan 8.360 nan 0.000 0.453 385 S N -0.522 115.206 115.700 0.046 0.000 2.442 385 S HA -0.089 4.410 4.470 0.048 0.000 0.236 385 S C 1.502 176.119 174.600 0.028 0.000 1.007 385 S CA 0.749 58.964 58.200 0.026 0.000 0.965 385 S CB -0.144 63.060 63.200 0.007 0.000 0.773 385 S HN 0.118 nan 8.310 nan 0.000 0.504 386 K N 0.830 121.257 120.400 0.045 0.000 2.374 386 K HA 0.252 4.600 4.320 0.048 0.000 0.196 386 K C 1.196 177.831 176.600 0.059 0.000 1.023 386 K CA 0.534 56.850 56.287 0.049 0.000 1.103 386 K CB -0.219 32.318 32.500 0.061 0.000 0.848 386 K HN 0.559 nan 8.250 nan 0.000 0.528 387 G N 2.558 111.393 108.800 0.059 0.000 2.273 387 G HA2 -0.279 3.709 3.960 0.048 0.000 0.280 387 G HA3 -0.279 3.709 3.960 0.048 0.000 0.280 387 G C 0.131 175.064 174.900 0.056 0.000 1.047 387 G CA 0.707 45.836 45.100 0.049 0.000 0.869 387 G HN 0.314 nan 8.290 nan 0.000 0.502 388 S N -0.292 115.461 115.700 0.088 0.000 2.552 388 S HA 0.381 4.880 4.470 0.048 0.000 0.289 388 S C 1.981 176.592 174.600 0.018 0.000 1.304 388 S CA 0.832 59.076 58.200 0.072 0.000 1.063 388 S CB 0.560 63.829 63.200 0.115 0.000 0.848 388 S HN 1.583 nan 8.310 nan 0.000 0.499 389 S N 4.289 119.989 115.700 -0.001 0.000 2.481 389 S HA -0.002 4.497 4.470 0.048 0.000 0.231 389 S C 1.879 176.454 174.600 -0.041 0.000 0.996 389 S CA 0.541 58.732 58.200 -0.016 0.000 0.942 389 S CB -0.535 62.657 63.200 -0.013 0.000 0.768 389 S HN 0.933 nan 8.310 nan 0.000 0.520 390 A N 2.043 124.817 122.820 -0.077 0.000 2.070 390 A HA 0.066 4.415 4.320 0.048 0.000 0.220 390 A C 2.405 179.936 177.584 -0.087 0.000 1.159 390 A CA 1.362 53.330 52.037 -0.115 0.000 0.656 390 A CB -1.112 17.749 19.000 -0.231 0.000 0.800 390 A HN 1.051 nan 8.150 nan 0.000 0.453 391 V N -2.886 116.995 119.914 -0.055 0.000 2.490 391 V HA -0.025 4.123 4.120 0.048 0.000 0.250 391 V C 2.169 178.248 176.094 -0.024 0.000 1.061 391 V CA 1.929 64.213 62.300 -0.026 0.000 1.064 391 V CB -1.076 30.750 31.823 0.006 0.000 0.670 391 V HN 0.497 nan 8.190 nan 0.000 0.461 392 A N -0.267 122.537 122.820 -0.027 0.000 2.251 392 A HA 0.167 4.516 4.320 0.048 0.000 0.209 392 A C 0.934 178.496 177.584 -0.036 0.000 1.187 392 A CA 0.635 52.657 52.037 -0.026 0.000 0.823 392 A CB -0.403 18.585 19.000 -0.020 0.000 0.846 392 A HN 0.607 nan 8.150 nan 0.000 0.486 393 D N -0.506 119.866 120.400 -0.046 0.000 2.381 393 D HA 0.234 4.903 4.640 0.048 0.000 0.235 393 D C 0.242 176.501 176.300 -0.069 0.000 1.068 393 D CA -0.391 53.575 54.000 -0.058 0.000 0.832 393 D CB 1.326 42.091 40.800 -0.059 0.000 1.101 393 D HN 0.151 nan 8.370 nan 0.000 0.515 394 D N 1.682 122.032 120.400 -0.083 0.000 2.221 394 D HA -0.191 4.478 4.640 0.048 0.000 0.204 394 D C 1.557 177.770 176.300 -0.146 0.000 0.982 394 D CA 1.652 55.592 54.000 -0.101 0.000 0.857 394 D CB 0.452 41.185 40.800 -0.113 0.000 0.934 394 D HN 0.315 nan 8.370 nan 0.000 0.475 395 S N -1.630 113.961 115.700 -0.181 0.000 2.562 395 S HA 0.077 4.576 4.470 0.048 0.000 0.221 395 S C 0.669 175.259 174.600 -0.017 0.000 0.975 395 S CA -0.158 57.891 58.200 -0.252 0.000 0.918 395 S CB 0.098 63.128 63.200 -0.283 0.000 0.772 395 S HN 0.079 nan 8.310 nan 0.000 0.531 396 K N 0.281 120.663 120.400 -0.031 0.000 2.306 396 K HA 0.610 4.959 4.320 0.048 0.000 0.236 396 K C -0.255 176.327 176.600 -0.030 0.000 1.013 396 K CA -1.050 55.225 56.287 -0.020 0.000 0.857 396 K CB 1.024 33.484 32.500 -0.065 0.000 1.214 396 K HN 0.038 nan 8.250 nan 0.000 0.449 397 L N -0.056 121.136 121.223 -0.052 0.000 4.040 397 L HA -0.274 4.095 4.340 0.048 0.000 0.410 397 L C -0.424 176.455 176.870 0.014 0.000 1.187 397 L CA 0.460 55.278 54.840 -0.038 0.000 0.956 397 L CB -1.475 40.555 42.059 -0.048 0.000 2.022 397 L HN 0.549 nan 8.230 nan 0.000 0.897 398 R N 0.664 121.183 120.500 0.031 0.000 2.254 398 R HA 0.382 4.751 4.340 0.048 0.000 0.318 398 R C -2.134 174.189 176.300 0.039 0.000 1.031 398 R CA -1.777 54.352 56.100 0.050 0.000 0.905 398 R CB 0.609 30.965 30.300 0.093 0.000 1.050 398 R HN -0.160 nan 8.270 nan 0.000 0.456 399 P HA -0.077 nan 4.420 nan 0.000 0.264 399 P C -0.752 176.558 177.300 0.016 0.000 1.183 399 P CA 0.177 63.293 63.100 0.027 0.000 0.763 399 P CB 0.571 32.288 31.700 0.027 0.000 0.807 400 V N 5.717 125.632 119.914 0.002 0.000 2.398 400 V HA 0.372 4.520 4.120 0.048 0.000 0.286 400 V C 0.238 176.324 176.094 -0.015 0.000 1.026 400 V CA -0.236 62.060 62.300 -0.007 0.000 0.868 400 V CB 1.132 32.940 31.823 -0.025 0.000 0.982 400 V HN 0.311 nan 8.190 nan 0.000 0.443 401 I N 5.456 126.028 120.570 0.003 0.000 2.466 401 I HA 0.616 4.815 4.170 0.048 0.000 0.289 401 I C -0.542 175.598 176.117 0.039 0.000 1.026 401 I CA -0.248 61.039 61.300 -0.021 0.000 1.078 401 I CB 1.830 39.829 38.000 -0.002 0.000 1.249 401 I HN 0.922 nan 8.210 nan 0.000 0.429 402 H N 3.906 122.957 119.070 -0.032 0.000 2.996 402 H HA 0.772 5.355 4.556 0.045 0.000 0.368 402 H C -0.416 174.903 175.328 -0.014 0.000 1.185 402 H CA -1.103 54.929 56.048 -0.026 0.000 1.160 402 H CB 0.947 30.686 29.762 -0.039 0.000 1.820 402 H HN 0.664 nan 8.280 nan 0.000 0.547 403 C N 1.980 121.392 119.300 0.187 0.000 2.332 403 C HA 0.553 5.042 4.460 0.048 0.000 0.070 403 C C 1.950 177.152 174.990 0.353 0.000 2.415 403 C CA 0.057 59.165 59.018 0.150 0.000 1.820 403 C CB 0.030 27.732 27.740 -0.063 0.000 2.740 403 C HN 0.994 nan 8.230 nan 0.000 0.314 404 R N 0.683 121.304 120.500 0.201 0.000 2.062 404 R HA 0.283 4.652 4.340 0.048 0.000 0.218 404 R C 2.068 178.525 176.300 0.262 0.000 1.161 404 R CA 1.262 57.498 56.100 0.227 0.000 0.994 404 R CB -0.571 29.786 30.300 0.095 0.000 0.888 404 R HN 0.726 nan 8.270 nan 0.000 0.442 405 A N -0.419 122.518 122.820 0.195 0.000 2.095 405 A HA 0.248 4.597 4.320 0.048 0.000 0.212 405 A C 1.271 178.917 177.584 0.103 0.000 1.162 405 A CA 0.734 52.892 52.037 0.200 0.000 0.753 405 A CB 0.006 18.968 19.000 -0.062 0.000 0.840 405 A HN 0.621 nan 8.150 nan 0.000 0.468 406 G N -1.004 107.838 108.800 0.070 0.000 2.160 406 G HA2 -0.172 3.817 3.960 0.048 0.000 0.244 406 G HA3 -0.172 3.817 3.960 0.048 0.000 0.244 406 G C 0.740 175.653 174.900 0.021 0.000 1.022 406 G CA 0.860 45.993 45.100 0.055 0.000 0.741 406 G HN 1.692 nan 8.290 nan 0.000 0.508 407 V N -4.572 115.336 119.914 -0.010 0.000 3.426 407 V HA 0.702 4.850 4.120 0.048 0.000 0.279 407 V C 1.532 177.606 176.094 -0.034 0.000 1.544 407 V CA 1.360 63.648 62.300 -0.021 0.000 1.017 407 V CB 0.081 31.882 31.823 -0.037 0.000 0.821 407 V HN 0.964 nan 8.190 nan 0.000 0.432 408 G N 0.846 109.614 108.800 -0.052 0.000 2.495 408 G HA2 0.173 4.161 3.960 0.048 0.000 0.219 408 G HA3 0.173 4.161 3.960 0.048 0.000 0.219 408 G C 1.289 176.158 174.900 -0.052 0.000 1.875 408 G CA 0.291 45.357 45.100 -0.056 0.000 0.757 408 G HN 0.250 nan 8.290 nan 0.000 0.682 409 R N 0.046 120.477 120.500 -0.115 0.000 2.103 409 R HA -0.081 4.288 4.340 0.048 0.000 0.242 409 R C 2.766 179.016 176.300 -0.084 0.000 1.142 409 R CA 2.039 58.034 56.100 -0.174 0.000 0.960 409 R CB -0.821 29.137 30.300 -0.571 0.000 0.858 409 R HN 0.328 nan 8.270 nan 0.000 0.439 410 T N 0.662 115.174 114.554 -0.071 0.000 2.684 410 T HA -0.190 4.188 4.350 0.048 0.000 0.267 410 T C 1.918 176.623 174.700 0.009 0.000 1.036 410 T CA 1.615 63.704 62.100 -0.018 0.000 1.148 410 T CB -0.272 68.598 68.868 0.004 0.000 0.863 410 T HN 0.448 nan 8.240 nan 0.000 0.436 411 A N 0.860 123.684 122.820 0.006 0.000 1.930 411 A HA -0.114 4.235 4.320 0.048 0.000 0.217 411 A C 2.257 179.858 177.584 0.029 0.000 1.175 411 A CA 1.775 53.823 52.037 0.018 0.000 0.627 411 A CB -0.714 18.293 19.000 0.012 0.000 0.815 411 A HN 0.575 nan 8.150 nan 0.000 0.443 412 Q N -0.844 118.977 119.800 0.035 0.000 2.061 412 Q HA -0.208 4.160 4.340 0.048 0.000 0.204 412 Q C 1.984 178.024 176.000 0.067 0.000 0.984 412 Q CA 1.857 57.694 55.803 0.056 0.000 0.846 412 Q CB -0.253 28.534 28.738 0.082 0.000 0.902 412 Q HN 0.531 nan 8.270 nan 0.000 0.421 413 L N 0.570 121.839 121.223 0.077 0.000 2.017 413 L HA -0.128 4.240 4.340 0.048 0.000 0.208 413 L C 2.041 178.942 176.870 0.051 0.000 1.073 413 L CA 1.606 56.492 54.840 0.078 0.000 0.745 413 L CB -0.468 41.647 42.059 0.092 0.000 0.894 413 L HN 0.336 nan 8.230 nan 0.000 0.432 414 I N -0.496 120.099 120.570 0.042 0.000 2.226 414 I HA -0.228 3.971 4.170 0.048 0.000 0.245 414 I C 2.474 178.611 176.117 0.034 0.000 1.100 414 I CA 1.263 62.584 61.300 0.035 0.000 1.374 414 I CB -1.078 36.942 38.000 0.032 0.000 1.057 414 I HN 0.431 nan 8.210 nan 0.000 0.413 415 G N 0.583 109.404 108.800 0.035 0.000 2.446 415 G HA2 -0.289 3.699 3.960 0.048 0.000 0.217 415 G HA3 -0.289 3.699 3.960 0.048 0.000 0.217 415 G C 1.855 176.775 174.900 0.033 0.000 1.168 415 G CA 0.912 46.032 45.100 0.034 0.000 0.771 415 G HN 0.501 nan 8.290 nan 0.000 0.551 416 A N 0.399 123.240 122.820 0.035 0.000 1.933 416 A HA 0.054 4.403 4.320 0.048 0.000 0.218 416 A C 2.479 180.079 177.584 0.027 0.000 1.175 416 A CA 1.827 53.882 52.037 0.031 0.000 0.628 416 A CB -0.342 18.679 19.000 0.034 0.000 0.814 416 A HN 0.396 nan 8.150 nan 0.000 0.444 417 M N -0.409 119.209 119.600 0.030 0.000 2.117 417 M HA -0.178 4.330 4.480 0.048 0.000 0.262 417 M C 2.518 178.833 176.300 0.024 0.000 1.065 417 M CA 1.725 57.041 55.300 0.027 0.000 1.114 417 M CB -0.688 31.929 32.600 0.029 0.000 1.361 417 M HN 0.803 nan 8.290 nan 0.000 0.408 418 C N 0.240 119.556 119.300 0.026 0.000 2.435 418 C HA -0.053 4.435 4.460 0.048 0.000 0.279 418 C C 2.447 177.450 174.990 0.022 0.000 1.321 418 C CA 0.381 59.413 59.018 0.024 0.000 1.752 418 C CB -0.927 26.828 27.740 0.026 0.000 1.959 418 C HN 0.532 nan 8.230 nan 0.000 0.500 419 M N 1.285 120.898 119.600 0.023 0.000 2.394 419 M HA -0.022 4.487 4.480 0.048 0.000 0.264 419 M C 1.697 178.007 176.300 0.017 0.000 1.073 419 M CA 1.130 56.442 55.300 0.021 0.000 1.111 419 M CB -0.640 31.973 32.600 0.021 0.000 1.401 419 M HN 0.462 nan 8.290 nan 0.000 0.448 420 N N 0.657 119.367 118.700 0.017 0.000 2.463 420 N HA -0.064 4.704 4.740 0.048 0.000 0.181 420 N C -0.128 175.391 175.510 0.014 0.000 1.078 420 N CA 0.492 53.550 53.050 0.014 0.000 0.902 420 N CB 0.124 38.619 38.487 0.014 0.000 0.970 420 N HN 0.109 nan 8.380 nan 0.000 0.451 421 D N -0.587 119.822 120.400 0.016 0.000 2.313 421 D HA 0.044 4.713 4.640 0.048 0.000 0.239 421 D C 0.889 177.198 176.300 0.014 0.000 1.142 421 D CA -0.056 53.953 54.000 0.015 0.000 0.847 421 D CB 1.017 41.827 40.800 0.016 0.000 1.082 421 D HN 0.208 nan 8.370 nan 0.000 0.480 422 S N 3.943 119.650 115.700 0.012 0.000 2.500 422 S HA -0.144 4.354 4.470 0.048 0.000 0.239 422 S C 1.462 176.068 174.600 0.011 0.000 0.989 422 S CA 0.582 58.789 58.200 0.011 0.000 0.951 422 S CB -0.061 63.145 63.200 0.009 0.000 0.759 422 S HN 0.516 nan 8.310 nan 0.000 0.523 423 R N 1.066 121.572 120.500 0.011 0.000 2.275 423 R HA 0.230 4.598 4.340 0.048 0.000 0.199 423 R C 0.446 176.753 176.300 0.011 0.000 0.989 423 R CA 0.512 56.618 56.100 0.010 0.000 1.016 423 R CB -0.179 30.126 30.300 0.009 0.000 0.918 423 R HN 0.370 nan 8.270 nan 0.000 0.473 424 N N 0.532 119.240 118.700 0.013 0.000 2.320 424 N HA 0.069 4.838 4.740 0.048 0.000 0.237 424 N C -0.699 174.820 175.510 0.016 0.000 1.129 424 N CA 0.105 53.163 53.050 0.014 0.000 0.854 424 N CB 0.800 39.297 38.487 0.017 0.000 1.083 424 N HN -0.052 nan 8.380 nan 0.000 0.504 425 S N 1.538 117.247 115.700 0.015 0.000 2.558 425 S HA -0.038 4.461 4.470 0.048 0.000 0.293 425 S C 0.941 175.551 174.600 0.016 0.000 1.292 425 S CA 0.162 58.372 58.200 0.016 0.000 1.063 425 S CB 0.630 63.839 63.200 0.014 0.000 0.831 425 S HN 0.279 nan 8.310 nan 0.000 0.499 426 Q N -1.596 118.217 119.800 0.020 0.000 2.324 426 Q HA -0.221 4.148 4.340 0.048 0.000 0.200 426 Q C -0.206 175.805 176.000 0.018 0.000 0.645 426 Q CA 0.564 56.378 55.803 0.019 0.000 1.377 426 Q CB -1.737 27.009 28.738 0.013 0.000 1.486 426 Q HN 0.679 nan 8.270 nan 0.000 0.796 427 L N 2.504 123.738 121.223 0.019 0.000 2.477 427 L HA 0.199 4.568 4.340 0.048 0.000 0.272 427 L C 0.787 177.672 176.870 0.025 0.000 1.157 427 L CA 0.695 55.546 54.840 0.019 0.000 0.889 427 L CB 0.704 42.775 42.059 0.019 0.000 1.158 427 L HN 0.263 nan 8.230 nan 0.000 0.473 428 S N 3.338 119.051 115.700 0.021 0.000 2.669 428 S HA 0.323 4.821 4.470 0.048 0.000 0.270 428 S C 1.222 175.840 174.600 0.030 0.000 1.225 428 S CA -0.440 57.775 58.200 0.025 0.000 0.991 428 S CB 1.334 64.540 63.200 0.011 0.000 0.987 428 S HN 0.441 nan 8.310 nan 0.000 0.552 429 V N 1.080 121.017 119.914 0.039 0.000 2.407 429 V HA -0.144 4.005 4.120 0.048 0.000 0.248 429 V C 2.762 178.873 176.094 0.028 0.000 1.055 429 V CA 2.248 64.572 62.300 0.039 0.000 1.049 429 V CB -1.313 30.543 31.823 0.054 0.000 0.662 429 V HN 1.046 nan 8.190 nan 0.000 0.455 430 E N 0.250 120.462 120.200 0.020 0.000 2.070 430 E HA -0.304 4.075 4.350 0.048 0.000 0.197 430 E C 1.909 178.518 176.600 0.014 0.000 1.004 430 E CA 1.864 58.273 56.400 0.014 0.000 0.805 430 E CB -0.125 29.579 29.700 0.006 0.000 0.744 430 E HN 0.602 nan 8.360 nan 0.000 0.451 431 D N 0.406 120.814 120.400 0.014 0.000 2.104 431 D HA -0.215 4.454 4.640 0.048 0.000 0.194 431 D C 2.221 178.532 176.300 0.018 0.000 0.994 431 D CA 1.933 55.942 54.000 0.014 0.000 0.830 431 D CB -0.390 40.418 40.800 0.013 0.000 0.959 431 D HN 0.484 nan 8.370 nan 0.000 0.452 432 M N -0.256 119.357 119.600 0.022 0.000 2.132 432 M HA -0.093 4.416 4.480 0.048 0.000 0.263 432 M C 2.115 178.430 176.300 0.024 0.000 1.065 432 M CA 1.396 56.710 55.300 0.024 0.000 1.122 432 M CB -0.576 32.041 32.600 0.027 0.000 1.365 432 M HN -0.191 nan 8.290 nan 0.000 0.411 433 V N 1.818 121.746 119.914 0.024 0.000 2.379 433 V HA -0.193 3.955 4.120 0.048 0.000 0.245 433 V C 2.984 179.091 176.094 0.022 0.000 1.044 433 V CA 2.041 64.355 62.300 0.023 0.000 1.036 433 V CB -0.984 30.852 31.823 0.022 0.000 0.664 433 V HN 0.766 nan 8.190 nan 0.000 0.453 434 S N 0.068 115.779 115.700 0.020 0.000 2.382 434 S HA -0.312 4.186 4.470 0.048 0.000 0.228 434 S C 1.926 176.538 174.600 0.020 0.000 1.027 434 S CA 1.669 59.880 58.200 0.019 0.000 0.991 434 S CB -0.512 62.697 63.200 0.014 0.000 0.823 434 S HN 0.672 nan 8.310 nan 0.000 0.469 435 Q N 0.530 120.342 119.800 0.020 0.000 2.084 435 Q HA 0.046 4.415 4.340 0.048 0.000 0.202 435 Q C 2.413 178.429 176.000 0.027 0.000 0.978 435 Q CA 1.639 57.454 55.803 0.021 0.000 0.844 435 Q CB -0.343 28.407 28.738 0.020 0.000 0.898 435 Q HN 0.591 nan 8.270 nan 0.000 0.426 436 M N -0.099 119.518 119.600 0.029 0.000 2.117 436 M HA -0.194 4.314 4.480 0.048 0.000 0.262 436 M C 2.116 178.440 176.300 0.039 0.000 1.065 436 M CA 1.563 56.883 55.300 0.034 0.000 1.114 436 M CB -0.214 32.405 32.600 0.031 0.000 1.361 436 M HN 0.135 nan 8.290 nan 0.000 0.408 437 R N -0.506 120.017 120.500 0.038 0.000 2.066 437 R HA -0.072 4.296 4.340 0.048 0.000 0.232 437 R C 2.104 178.437 176.300 0.056 0.000 1.131 437 R CA 1.208 57.337 56.100 0.049 0.000 0.955 437 R CB -0.577 29.748 30.300 0.041 0.000 0.851 437 R HN 0.221 nan 8.270 nan 0.000 0.432 438 V N 1.302 121.237 119.914 0.036 0.000 2.626 438 V HA -0.204 3.945 4.120 0.048 0.000 0.252 438 V C 1.801 177.903 176.094 0.013 0.000 1.067 438 V CA 1.662 63.974 62.300 0.019 0.000 1.081 438 V CB -0.345 31.483 31.823 0.008 0.000 0.686 438 V HN 0.380 nan 8.190 nan 0.000 0.468 439 Q N -1.321 118.497 119.800 0.030 0.000 2.319 439 Q HA 0.137 4.505 4.340 0.048 0.000 0.202 439 Q C 2.009 178.039 176.000 0.051 0.000 0.896 439 Q CA 0.257 56.080 55.803 0.034 0.000 0.942 439 Q CB 0.554 29.318 28.738 0.042 0.000 1.083 439 Q HN 0.602 nan 8.270 nan 0.000 0.510 440 R N 0.003 120.545 120.500 0.070 0.000 4.142 440 R HA 0.069 4.437 4.340 0.048 0.000 0.135 440 R C -0.824 175.583 176.300 0.179 0.000 0.823 440 R CA 0.984 57.141 56.100 0.096 0.000 0.963 440 R CB 0.715 31.054 30.300 0.065 0.000 1.474 440 R HN 0.247 nan 8.270 nan 0.000 0.460 441 N N -2.375 116.417 118.700 0.154 0.000 3.227 441 N HA 0.169 4.938 4.740 0.048 0.000 0.241 441 N C 0.004 175.579 175.510 0.108 0.000 1.480 441 N CA -0.282 52.887 53.050 0.199 0.000 0.886 441 N CB 0.537 39.083 38.487 0.098 0.000 1.406 441 N HN 0.106 nan 8.380 nan 0.000 0.514 442 G N -0.709 108.148 108.800 0.095 0.000 2.776 442 G HA2 0.035 4.024 3.960 0.048 0.000 0.209 442 G HA3 0.035 4.024 3.960 0.048 0.000 0.209 442 G C 0.421 175.332 174.900 0.018 0.000 1.145 442 G CA 0.457 45.590 45.100 0.056 0.000 0.791 442 G HN 0.570 nan 8.290 nan 0.000 0.530 443 I N 0.562 121.133 120.570 0.002 0.000 3.728 443 I HA 0.199 4.398 4.170 0.048 0.000 0.307 443 I C 0.809 176.918 176.117 -0.012 0.000 1.276 443 I CA -0.156 61.132 61.300 -0.020 0.000 1.285 443 I CB -0.798 37.173 38.000 -0.048 0.000 1.038 443 I HN 0.094 nan 8.210 nan 0.000 0.445 444 M N 1.901 121.504 119.600 0.006 0.000 2.290 444 M HA -0.011 4.497 4.480 0.048 0.000 0.356 444 M C 0.736 177.040 176.300 0.006 0.000 1.448 444 M CA 0.603 55.908 55.300 0.009 0.000 0.993 444 M CB -0.028 32.586 32.600 0.023 0.000 1.934 444 M HN -0.003 nan 8.290 nan 0.000 0.461 445 V N 3.311 123.226 119.914 0.001 0.000 6.177 445 V HA -0.265 3.883 4.120 0.048 0.000 0.277 445 V C 1.365 177.454 176.094 -0.008 0.000 0.580 445 V CA 1.114 63.415 62.300 0.002 0.000 0.697 445 V CB -2.043 29.787 31.823 0.012 0.000 0.575 445 V HN 1.050 nan 8.190 nan 0.000 0.569 446 Q N 1.416 121.202 119.800 -0.023 0.000 2.119 446 Q HA -0.070 4.298 4.340 0.048 0.000 0.201 446 Q C 1.019 177.001 176.000 -0.029 0.000 0.972 446 Q CA 1.591 57.372 55.803 -0.036 0.000 0.847 446 Q CB 0.320 29.019 28.738 -0.065 0.000 0.903 446 Q HN 0.813 nan 8.270 nan 0.000 0.433 447 K N 0.367 120.755 120.400 -0.021 0.000 2.203 447 K HA 0.144 4.492 4.320 0.048 0.000 0.251 447 K C -0.218 176.381 176.600 -0.002 0.000 0.944 447 K CA -0.514 55.764 56.287 -0.015 0.000 0.829 447 K CB 1.458 33.949 32.500 -0.015 0.000 1.125 447 K HN -0.064 nan 8.250 nan 0.000 0.430 448 D N 1.854 122.254 120.400 0.000 0.000 2.178 448 D HA -0.141 4.527 4.640 0.048 0.000 0.201 448 D C 1.069 177.377 176.300 0.013 0.000 0.980 448 D CA 1.438 55.443 54.000 0.007 0.000 0.842 448 D CB 0.262 41.066 40.800 0.006 0.000 0.948 448 D HN 0.515 nan 8.370 nan 0.000 0.472 449 E N 0.606 120.814 120.200 0.013 0.000 2.110 449 E HA -0.166 4.213 4.350 0.048 0.000 0.193 449 E C 2.133 178.749 176.600 0.027 0.000 0.988 449 E CA 0.940 57.352 56.400 0.020 0.000 0.804 449 E CB -0.132 29.581 29.700 0.021 0.000 0.745 449 E HN 0.404 nan 8.360 nan 0.000 0.458 450 Q N -0.299 119.517 119.800 0.026 0.000 2.096 450 Q HA -0.045 4.323 4.340 0.048 0.000 0.197 450 Q C 2.128 178.147 176.000 0.031 0.000 0.964 450 Q CA 0.716 56.540 55.803 0.034 0.000 0.838 450 Q CB -0.120 28.634 28.738 0.027 0.000 0.906 450 Q HN 0.183 nan 8.270 nan 0.000 0.444 451 L N 1.411 122.648 121.223 0.024 0.000 2.079 451 L HA -0.206 4.162 4.340 0.048 0.000 0.210 451 L C 1.329 178.217 176.870 0.030 0.000 1.081 451 L CA 1.829 56.685 54.840 0.026 0.000 0.752 451 L CB -0.404 41.668 42.059 0.022 0.000 0.896 451 L HN 0.129 nan 8.230 nan 0.000 0.433 452 D N -0.849 119.567 120.400 0.027 0.000 2.123 452 D HA -0.184 4.485 4.640 0.048 0.000 0.196 452 D C 2.330 178.644 176.300 0.023 0.000 0.992 452 D CA 1.670 55.686 54.000 0.025 0.000 0.833 452 D CB -0.304 40.509 40.800 0.021 0.000 0.954 452 D HN 0.288 nan 8.370 nan 0.000 0.455 453 V N 1.086 121.015 119.914 0.025 0.000 2.295 453 V HA -0.216 3.932 4.120 0.048 0.000 0.246 453 V C 2.677 178.784 176.094 0.021 0.000 1.049 453 V CA 1.124 63.437 62.300 0.022 0.000 1.024 453 V CB -0.496 31.347 31.823 0.032 0.000 0.648 453 V HN 0.213 nan 8.190 nan 0.000 0.447 454 L N -0.673 120.568 121.223 0.030 0.000 2.042 454 L HA -0.210 4.159 4.340 0.048 0.000 0.210 454 L C 2.397 179.289 176.870 0.036 0.000 1.076 454 L CA 1.751 56.611 54.840 0.033 0.000 0.749 454 L CB -0.586 41.496 42.059 0.037 0.000 0.893 454 L HN 0.279 nan 8.230 nan 0.000 0.432 455 I N -0.059 120.536 120.570 0.043 0.000 2.179 455 I HA -0.324 3.875 4.170 0.048 0.000 0.242 455 I C 2.748 178.875 176.117 0.017 0.000 1.088 455 I CA 1.407 62.745 61.300 0.063 0.000 1.357 455 I CB -0.312 37.734 38.000 0.076 0.000 1.051 455 I HN 0.247 nan 8.210 nan 0.000 0.409 456 K N 1.366 121.760 120.400 -0.009 0.000 2.057 456 K HA -0.181 4.168 4.320 0.048 0.000 0.207 456 K C 2.190 178.750 176.600 -0.066 0.000 1.049 456 K CA 1.431 57.687 56.287 -0.052 0.000 0.931 456 K CB -0.105 32.374 32.500 -0.034 0.000 0.714 456 K HN 0.246 nan 8.250 nan 0.000 0.440 457 L N 0.456 121.661 121.223 -0.029 0.000 2.046 457 L HA -0.188 4.181 4.340 0.048 0.000 0.208 457 L C 2.664 179.518 176.870 -0.026 0.000 1.077 457 L CA 1.322 56.148 54.840 -0.023 0.000 0.747 457 L CB -0.580 41.479 42.059 -0.001 0.000 0.896 457 L HN 0.311 nan 8.230 nan 0.000 0.432 458 A N -0.162 122.656 122.820 -0.002 0.000 1.877 458 A HA -0.272 4.076 4.320 0.048 0.000 0.216 458 A C 2.246 179.808 177.584 -0.037 0.000 1.186 458 A CA 1.892 53.952 52.037 0.038 0.000 0.620 458 A CB -0.572 18.500 19.000 0.121 0.000 0.822 458 A HN 0.467 nan 8.150 nan 0.000 0.443 459 E N -0.533 119.528 120.200 -0.232 0.000 2.085 459 E HA -0.146 4.233 4.350 0.048 0.000 0.194 459 E C 1.994 178.374 176.600 -0.367 0.000 0.994 459 E CA 1.178 57.147 56.400 -0.718 0.000 0.801 459 E CB -0.478 28.730 29.700 -0.819 0.000 0.743 459 E HN 0.516 nan 8.360 nan 0.000 0.453 460 G N 0.014 108.697 108.800 -0.196 0.000 2.462 460 G HA2 -0.274 3.715 3.960 0.048 0.000 0.220 460 G HA3 -0.274 3.715 3.960 0.048 0.000 0.220 460 G C 1.311 176.170 174.900 -0.069 0.000 1.121 460 G CA 0.725 45.757 45.100 -0.114 0.000 0.758 460 G HN 0.316 nan 8.290 nan 0.000 0.559 461 Q N -0.700 119.072 119.800 -0.046 0.000 2.319 461 Q HA 0.267 4.636 4.340 0.048 0.000 0.202 461 Q C 1.603 177.616 176.000 0.022 0.000 0.896 461 Q CA 0.199 55.998 55.803 -0.006 0.000 0.942 461 Q CB 0.580 29.325 28.738 0.011 0.000 1.083 461 Q HN 0.439 nan 8.270 nan 0.000 0.510 462 G N 2.571 111.389 108.800 0.029 0.000 2.225 462 G HA2 -0.342 3.646 3.960 0.048 0.000 0.267 462 G HA3 -0.342 3.646 3.960 0.048 0.000 0.267 462 G C -0.020 174.989 174.900 0.181 0.000 1.024 462 G CA 0.476 45.654 45.100 0.130 0.000 0.784 462 G HN 0.294 nan 8.290 nan 0.000 0.507 463 R N 0.851 121.456 120.500 0.174 0.000 2.441 463 R HA 0.451 4.820 4.340 0.048 0.000 0.284 463 R C -1.899 174.515 176.300 0.191 0.000 1.070 463 R CA -1.575 54.611 56.100 0.142 0.000 1.047 463 R CB 0.888 31.247 30.300 0.099 0.000 1.016 463 R HN 0.129 nan 8.270 nan 0.000 0.477 464 P HA 0.002 nan 4.420 nan 0.000 0.271 464 P C 0.272 177.584 177.300 0.019 0.000 1.218 464 P CA 0.041 63.142 63.100 0.002 0.000 0.780 464 P CB 0.798 32.486 31.700 -0.020 0.000 0.901 465 L N 1.056 122.249 121.223 -0.050 0.000 2.127 465 L HA 0.099 4.468 4.340 0.048 0.000 0.203 465 L C 1.164 178.024 176.870 -0.016 0.000 1.080 465 L CA 0.977 55.816 54.840 -0.002 0.000 0.768 465 L CB -0.309 41.741 42.059 -0.016 0.000 0.924 465 L HN 0.295 nan 8.230 nan 0.000 0.444 466 L N -0.300 120.894 121.223 -0.048 0.000 2.330 466 L HA 0.356 4.725 4.340 0.048 0.000 0.271 466 L C -0.618 176.234 176.870 -0.030 0.000 1.013 466 L CA -0.849 53.970 54.840 -0.035 0.000 0.816 466 L CB 1.538 43.569 42.059 -0.046 0.000 1.287 466 L HN 0.008 nan 8.230 nan 0.000 0.435 467 N N 0.423 119.111 118.700 -0.019 0.000 2.499 467 N HA 0.266 5.035 4.740 0.048 0.000 0.281 467 N C -0.322 175.176 175.510 -0.019 0.000 1.098 467 N CA -0.219 52.822 53.050 -0.016 0.000 0.979 467 N CB 1.487 39.969 38.487 -0.009 0.000 1.121 467 N HN 0.509 nan 8.380 nan 0.000 0.466 468 S N 0.000 115.688 115.700 -0.019 0.000 2.498 468 S HA 0.000 4.499 4.470 0.048 0.000 0.327 468 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 468 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517