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 3f9b_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 -0.076 0.000 1.055 187 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 187 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 188 P HA 0.110 nan 4.420 nan 0.000 0.220 188 P C 0.124 177.076 177.300 -0.580 0.000 1.148 188 P CA 1.176 64.034 63.100 -0.404 0.000 0.803 188 P CB -0.139 31.223 31.700 -0.564 0.000 0.782 189 Y N -1.754 118.547 120.300 0.002 0.000 2.682 189 Y HA 0.422 4.998 4.550 0.042 0.000 0.251 189 Y C 1.571 177.472 175.900 0.002 0.000 1.172 189 Y CA -0.759 57.342 58.100 0.003 0.000 1.186 189 Y CB -0.023 38.438 38.460 0.003 0.000 1.216 189 Y HN -0.158 nan 8.280 nan 0.000 0.540 190 G N 1.628 110.477 108.800 0.081 0.000 2.651 190 G HA2 0.143 4.129 3.960 0.044 0.000 0.260 190 G HA3 0.143 4.129 3.960 0.044 0.000 0.260 190 G C -1.345 173.578 174.900 0.040 0.000 1.216 190 G CA -1.027 44.106 45.100 0.056 0.000 0.913 190 G HN -0.041 nan 8.290 nan 0.000 0.535 191 P HA -0.078 nan 4.420 nan 0.000 0.218 191 P C 1.013 178.321 177.300 0.014 0.000 1.149 191 P CA 1.152 64.266 63.100 0.023 0.000 0.817 191 P CB 0.368 32.079 31.700 0.018 0.000 0.785 192 E N 0.579 120.784 120.200 0.007 0.000 2.047 192 E HA -0.083 4.293 4.350 0.044 0.000 0.191 192 E C 2.362 178.958 176.600 -0.006 0.000 0.987 192 E CA 1.535 57.935 56.400 -0.001 0.000 0.799 192 E CB -1.204 28.493 29.700 -0.005 0.000 0.752 192 E HN 0.169 nan 8.360 nan 0.000 0.449 193 A N 1.076 123.888 122.820 -0.014 0.000 1.902 193 A HA -0.213 4.133 4.320 0.044 0.000 0.217 193 A C 2.062 179.641 177.584 -0.008 0.000 1.181 193 A CA 1.680 53.700 52.037 -0.027 0.000 0.623 193 A CB -0.413 18.549 19.000 -0.064 0.000 0.818 193 A HN 0.082 nan 8.150 nan 0.000 0.443 194 R N -0.569 119.938 120.500 0.011 0.000 2.075 194 R HA -0.020 4.346 4.340 0.044 0.000 0.232 194 R C 2.476 178.785 176.300 0.015 0.000 1.126 194 R CA 1.125 57.240 56.100 0.024 0.000 0.963 194 R CB -0.459 29.864 30.300 0.039 0.000 0.858 194 R HN 0.503 nan 8.270 nan 0.000 0.435 195 A N 1.152 123.978 122.820 0.010 0.000 1.902 195 A HA -0.223 4.123 4.320 0.044 0.000 0.217 195 A C 2.054 179.640 177.584 0.004 0.000 1.181 195 A CA 1.675 53.716 52.037 0.007 0.000 0.623 195 A CB -0.328 18.675 19.000 0.005 0.000 0.818 195 A HN 0.249 nan 8.150 nan 0.000 0.443 196 E N -0.219 119.981 120.200 -0.000 0.000 2.072 196 E HA -0.153 4.223 4.350 0.044 0.000 0.191 196 E C 1.776 178.375 176.600 -0.001 0.000 0.985 196 E CA 1.212 57.610 56.400 -0.003 0.000 0.801 196 E CB -0.429 29.265 29.700 -0.010 0.000 0.750 196 E HN 0.401 nan 8.360 nan 0.000 0.452 197 L N 0.242 121.466 121.223 0.001 0.000 2.012 197 L HA -0.148 4.218 4.340 0.044 0.000 0.210 197 L C 2.436 179.311 176.870 0.009 0.000 1.073 197 L CA 2.424 57.267 54.840 0.005 0.000 0.748 197 L CB -1.289 40.777 42.059 0.012 0.000 0.891 197 L HN 0.207 nan 8.230 nan 0.000 0.431 198 S N -1.635 114.071 115.700 0.010 0.000 2.368 198 S HA -0.228 4.268 4.470 0.044 0.000 0.225 198 S C 2.288 176.892 174.600 0.007 0.000 1.030 198 S CA 1.647 59.853 58.200 0.009 0.000 0.999 198 S CB -0.603 62.603 63.200 0.010 0.000 0.844 198 S HN 0.703 nan 8.310 nan 0.000 0.459 199 S N 0.889 116.592 115.700 0.005 0.000 2.359 199 S HA -0.113 4.383 4.470 0.044 0.000 0.224 199 S C 2.047 176.650 174.600 0.004 0.000 1.035 199 S CA 1.329 59.531 58.200 0.004 0.000 1.018 199 S CB -0.394 62.807 63.200 0.002 0.000 0.876 199 S HN 0.627 nan 8.310 nan 0.000 0.448 200 R N 0.284 120.786 120.500 0.004 0.000 2.081 200 R HA 0.012 4.378 4.340 0.044 0.000 0.235 200 R C 2.424 178.728 176.300 0.008 0.000 1.131 200 R CA 1.669 57.772 56.100 0.005 0.000 0.960 200 R CB -0.555 29.747 30.300 0.003 0.000 0.856 200 R HN 0.423 nan 8.270 nan 0.000 0.436 201 L N -0.188 121.040 121.223 0.009 0.000 2.141 201 L HA -0.128 4.238 4.340 0.044 0.000 0.209 201 L C 2.281 179.157 176.870 0.011 0.000 1.094 201 L CA 1.166 56.012 54.840 0.011 0.000 0.763 201 L CB -0.526 41.541 42.059 0.012 0.000 0.908 201 L HN 0.224 nan 8.230 nan 0.000 0.437 202 T N -1.124 113.435 114.554 0.008 0.000 2.777 202 T HA -0.163 4.214 4.350 0.044 0.000 0.266 202 T C 1.920 176.625 174.700 0.008 0.000 1.040 202 T CA 1.858 63.962 62.100 0.007 0.000 1.141 202 T CB -0.206 68.664 68.868 0.005 0.000 0.868 202 T HN 0.329 nan 8.240 nan 0.000 0.444 203 T N 2.449 117.008 114.554 0.008 0.000 2.720 203 T HA -0.084 4.293 4.350 0.044 0.000 0.268 203 T C 1.869 176.578 174.700 0.014 0.000 1.037 203 T CA 0.965 63.071 62.100 0.009 0.000 1.144 203 T CB -0.482 68.391 68.868 0.008 0.000 0.864 203 T HN 0.104 nan 8.240 nan 0.000 0.444 204 L N 1.302 122.534 121.223 0.015 0.000 2.046 204 L HA 0.025 4.391 4.340 0.044 0.000 0.208 204 L C 2.542 179.428 176.870 0.028 0.000 1.077 204 L CA 1.752 56.604 54.840 0.021 0.000 0.747 204 L CB -0.587 41.484 42.059 0.020 0.000 0.896 204 L HN 0.090 nan 8.230 nan 0.000 0.432 205 R N -0.630 119.883 120.500 0.023 0.000 2.096 205 R HA -0.210 4.156 4.340 0.044 0.000 0.240 205 R C 2.036 178.350 176.300 0.023 0.000 1.139 205 R CA 1.905 58.019 56.100 0.023 0.000 0.952 205 R CB -0.267 30.040 30.300 0.011 0.000 0.854 205 R HN 0.474 nan 8.270 nan 0.000 0.436 206 N N -0.253 118.458 118.700 0.018 0.000 2.084 206 N HA -0.120 4.646 4.740 0.044 0.000 0.190 206 N C 1.674 177.200 175.510 0.027 0.000 1.030 206 N CA 2.026 55.086 53.050 0.017 0.000 0.849 206 N CB -0.734 37.760 38.487 0.012 0.000 1.012 206 N HN 0.242 nan 8.380 nan 0.000 0.423 207 T N 1.536 116.108 114.554 0.030 0.000 2.759 207 T HA -0.007 4.369 4.350 0.044 0.000 0.269 207 T C 1.809 176.545 174.700 0.061 0.000 1.042 207 T CA 0.737 62.859 62.100 0.037 0.000 1.140 207 T CB -0.112 68.773 68.868 0.029 0.000 0.864 207 T HN 0.176 nan 8.240 nan 0.000 0.455 208 L N 0.587 121.856 121.223 0.078 0.000 2.591 208 L HA 0.337 4.703 4.340 0.044 0.000 0.228 208 L C 1.231 178.204 176.870 0.170 0.000 1.133 208 L CA -0.607 54.321 54.840 0.146 0.000 0.880 208 L CB -0.446 41.701 42.059 0.147 0.000 1.033 208 L HN 0.106 nan 8.230 nan 0.000 0.450 209 A N 2.001 124.868 122.820 0.077 0.000 2.546 209 A HA 0.264 4.611 4.320 0.044 0.000 0.243 209 A C -2.044 175.555 177.584 0.026 0.000 1.063 209 A CA -0.795 51.252 52.037 0.016 0.000 0.757 209 A CB -0.584 18.418 19.000 0.003 0.000 0.991 209 A HN -0.012 nan 8.150 nan 0.000 0.503 210 P HA 0.389 nan 4.420 nan 0.000 0.276 210 P C -0.135 177.161 177.300 -0.006 0.000 1.230 210 P CA 0.053 63.104 63.100 -0.081 0.000 0.776 210 P CB 1.179 32.640 31.700 -0.397 0.000 0.888 211 A N 3.233 126.088 122.820 0.059 0.000 2.246 211 A HA 0.473 4.819 4.320 0.044 0.000 0.291 211 A C 0.221 177.823 177.584 0.031 0.000 1.103 211 A CA -0.337 51.723 52.037 0.039 0.000 0.844 211 A CB -0.429 18.601 19.000 0.050 0.000 1.136 211 A HN 0.515 nan 8.150 nan 0.000 0.500 212 T N 2.161 116.728 114.554 0.020 0.000 2.867 212 T HA 0.173 4.549 4.350 0.044 0.000 0.297 212 T C 0.721 175.438 174.700 0.029 0.000 0.989 212 T CA 1.060 63.170 62.100 0.017 0.000 1.159 212 T CB -0.220 68.654 68.868 0.011 0.000 0.928 212 T HN 0.893 nan 8.240 nan 0.000 0.538 213 N N 2.252 120.970 118.700 0.031 0.000 2.727 213 N HA -0.188 4.578 4.740 0.044 0.000 0.249 213 N C -0.620 174.924 175.510 0.057 0.000 1.048 213 N CA 0.368 53.441 53.050 0.039 0.000 0.714 213 N CB -0.975 37.527 38.487 0.026 0.000 0.959 213 N HN 0.683 nan 8.380 nan 0.000 0.544 214 D N -0.243 120.213 120.400 0.092 0.000 2.434 214 D HA 0.059 4.725 4.640 0.044 0.000 0.252 214 D C -1.301 175.060 176.300 0.101 0.000 1.185 214 D CA -1.402 52.675 54.000 0.128 0.000 0.886 214 D CB 0.912 41.869 40.800 0.261 0.000 1.148 214 D HN 0.238 nan 8.370 nan 0.000 0.483 215 P HA -0.047 nan 4.420 nan 0.000 0.225 215 P C 0.920 178.196 177.300 -0.039 0.000 1.148 215 P CA 0.835 63.941 63.100 0.009 0.000 0.779 215 P CB 0.251 31.950 31.700 -0.001 0.000 0.780 216 R N -2.468 117.979 120.500 -0.088 0.000 2.236 216 R HA 0.048 4.414 4.340 0.044 0.000 0.208 216 R C 0.123 176.117 176.300 -0.511 0.000 1.036 216 R CA 0.590 56.501 56.100 -0.315 0.000 1.001 216 R CB -0.146 29.886 30.300 -0.447 0.000 0.896 216 R HN 0.278 nan 8.270 nan 0.000 0.464 217 Y N -0.327 119.975 120.300 0.003 0.000 2.485 217 Y HA 0.258 4.799 4.550 -0.015 0.000 0.345 217 Y C -0.181 175.719 175.900 -0.001 0.000 0.998 217 Y CA -1.644 56.458 58.100 0.002 0.000 1.059 217 Y CB 1.132 39.593 38.460 0.002 0.000 1.234 217 Y HN -0.183 nan 8.280 nan 0.000 0.461 218 L N 3.875 125.197 121.223 0.164 0.000 2.455 218 L HA 0.155 4.521 4.340 0.044 0.000 0.272 218 L C -0.555 176.359 176.870 0.074 0.000 1.174 218 L CA 0.173 55.063 54.840 0.084 0.000 0.869 218 L CB 0.113 42.207 42.059 0.058 0.000 1.130 218 L HN 0.523 nan 8.230 nan 0.000 0.474 219 Q N 4.069 123.897 119.800 0.047 0.000 2.306 219 Q HA 0.569 4.936 4.340 0.044 0.000 0.265 219 Q C -0.313 175.696 176.000 0.014 0.000 1.022 219 Q CA -0.719 55.103 55.803 0.031 0.000 0.853 219 Q CB 1.623 30.379 28.738 0.030 0.000 1.327 219 Q HN 0.810 nan 8.270 nan 0.000 0.449 220 A N 0.708 123.531 122.820 0.005 0.000 2.531 220 A HA 0.073 4.419 4.320 0.044 0.000 0.236 220 A C 0.291 177.874 177.584 -0.001 0.000 1.062 220 A CA 0.006 52.041 52.037 -0.003 0.000 0.760 220 A CB 0.038 19.032 19.000 -0.009 0.000 0.995 220 A HN 0.841 nan 8.150 nan 0.000 0.501 221 C N 2.121 121.419 119.300 -0.003 0.000 2.859 221 C HA 0.651 5.138 4.460 0.044 0.000 0.256 221 C C 0.886 175.875 174.990 -0.002 0.000 1.660 221 C CA 0.291 59.309 59.018 -0.001 0.000 1.755 221 C CB -1.307 26.433 27.740 -0.000 0.000 3.127 221 C HN 1.283 nan 8.230 nan 0.000 0.494 222 G N -1.439 107.359 108.800 -0.004 0.000 2.411 222 G HA2 0.517 4.503 3.960 0.044 0.000 0.295 222 G HA3 0.517 4.503 3.960 0.044 0.000 0.295 222 G C 0.089 174.985 174.900 -0.006 0.000 1.542 222 G CA 0.192 45.288 45.100 -0.005 0.000 0.814 222 G HN 0.765 nan 8.290 nan 0.000 0.557 223 G N -0.655 108.139 108.800 -0.009 0.000 3.288 223 G HA2 -0.094 3.892 3.960 0.044 0.000 0.195 223 G HA3 -0.094 3.892 3.960 0.044 0.000 0.195 223 G C 0.028 174.920 174.900 -0.013 0.000 1.093 223 G CA 0.328 45.422 45.100 -0.009 0.000 0.852 223 G HN 0.727 nan 8.290 nan 0.000 0.453 224 E N 1.140 121.330 120.200 -0.016 0.000 2.283 224 E HA 0.372 4.748 4.350 0.044 0.000 0.271 224 E C -0.045 176.537 176.600 -0.030 0.000 1.031 224 E CA -0.659 55.727 56.400 -0.023 0.000 0.868 224 E CB 1.863 31.549 29.700 -0.023 0.000 1.094 224 E HN 0.362 nan 8.360 nan 0.000 0.401 225 K N 1.788 122.165 120.400 -0.039 0.000 2.489 225 K HA -0.065 4.281 4.320 0.044 0.000 0.278 225 K C 0.744 177.310 176.600 -0.057 0.000 1.000 225 K CA -0.003 56.254 56.287 -0.051 0.000 1.012 225 K CB 0.411 32.872 32.500 -0.065 0.000 0.903 225 K HN 0.290 nan 8.250 nan 0.000 0.485 226 L N 4.052 125.242 121.223 -0.054 0.000 2.347 226 L HA 0.194 4.560 4.340 0.044 0.000 0.196 226 L C -0.232 176.595 176.870 -0.071 0.000 1.072 226 L CA 0.850 55.657 54.840 -0.055 0.000 0.817 226 L CB 0.008 42.047 42.059 -0.034 0.000 1.029 226 L HN 0.576 nan 8.230 nan 0.000 0.478 227 N N 0.816 119.476 118.700 -0.068 0.000 2.434 227 N HA 0.146 4.913 4.740 0.044 0.000 0.272 227 N C 0.526 175.949 175.510 -0.146 0.000 1.040 227 N CA -0.049 52.955 53.050 -0.076 0.000 0.956 227 N CB 1.499 39.962 38.487 -0.040 0.000 1.108 227 N HN 0.198 nan 8.380 nan 0.000 0.481 228 R N 1.888 122.251 120.500 -0.228 0.000 2.096 228 R HA 0.001 4.368 4.340 0.044 0.000 0.235 228 R C -0.377 175.467 176.300 -0.760 0.000 1.127 228 R CA 1.303 57.096 56.100 -0.512 0.000 0.968 228 R CB 0.163 30.087 30.300 -0.626 0.000 0.861 228 R HN 0.427 nan 8.270 nan 0.000 0.440 229 F N 0.218 120.127 119.950 -0.068 0.000 2.493 229 F HA 0.324 4.861 4.527 0.016 0.000 0.329 229 F C 1.055 176.814 175.800 -0.068 0.000 1.126 229 F CA -1.137 56.822 58.000 -0.069 0.000 0.937 229 F CB 1.674 40.627 39.000 -0.078 0.000 1.146 229 F HN -0.093 nan 8.300 nan 0.000 0.442 230 R N 0.420 120.972 120.500 0.088 0.000 2.152 230 R HA -0.131 4.235 4.340 0.044 0.000 0.232 230 R C 0.516 176.814 176.300 -0.002 0.000 1.117 230 R CA 1.978 58.090 56.100 0.019 0.000 0.981 230 R CB -0.410 29.893 30.300 0.005 0.000 0.870 230 R HN 0.643 nan 8.270 nan 0.000 0.451 231 D N 0.847 121.256 120.400 0.015 0.000 2.339 231 D HA 0.028 4.694 4.640 0.044 0.000 0.217 231 D C 0.529 176.789 176.300 -0.066 0.000 1.050 231 D CA 0.018 53.993 54.000 -0.041 0.000 0.856 231 D CB 0.098 40.876 40.800 -0.038 0.000 0.922 231 D HN 0.348 nan 8.370 nan 0.000 0.518 232 I N 1.482 122.044 120.570 -0.012 0.000 2.460 232 I HA 0.188 4.384 4.170 0.044 0.000 0.277 232 I C -0.014 176.085 176.117 -0.029 0.000 1.057 232 I CA -0.479 60.812 61.300 -0.016 0.000 1.179 232 I CB 0.837 38.870 38.000 0.055 0.000 1.329 232 I HN -0.263 nan 8.210 nan 0.000 0.478 233 Q N 3.489 123.214 119.800 -0.125 0.000 2.252 233 Q HA 0.504 4.870 4.340 0.044 0.000 0.256 233 Q C -0.849 175.186 176.000 0.058 0.000 1.020 233 Q CA -0.740 54.994 55.803 -0.114 0.000 0.913 233 Q CB 3.061 31.588 28.738 -0.351 0.000 1.286 233 Q HN 0.641 nan 8.270 nan 0.000 0.480 234 C N 1.503 120.908 119.300 0.175 0.000 2.281 234 C HA 0.467 4.953 4.460 0.044 0.000 0.323 234 C C -0.103 175.056 174.990 0.283 0.000 1.270 234 C CA -0.532 58.597 59.018 0.185 0.000 1.559 234 C CB -0.079 27.707 27.740 0.076 0.000 2.239 234 C HN 0.775 nan 8.230 nan 0.000 0.488 235 R N 4.116 124.743 120.500 0.212 0.000 2.504 235 R HA 0.021 4.388 4.340 0.044 0.000 0.291 235 R C 1.648 177.929 176.300 -0.032 0.000 0.974 235 R CA 0.709 56.786 56.100 -0.039 0.000 1.077 235 R CB 0.099 30.362 30.300 -0.062 0.000 0.926 235 R HN 0.899 nan 8.270 nan 0.000 0.407 236 R N 2.871 123.320 120.500 -0.086 0.000 2.075 236 R HA -0.197 4.169 4.340 0.044 0.000 0.232 236 R C 1.542 177.832 176.300 -0.018 0.000 1.126 236 R CA 2.086 58.167 56.100 -0.031 0.000 0.963 236 R CB -0.005 30.272 30.300 -0.038 0.000 0.858 236 R HN 0.887 nan 8.270 nan 0.000 0.435 237 Q N -0.510 119.267 119.800 -0.038 0.000 2.369 237 Q HA -0.070 4.297 4.340 0.044 0.000 0.206 237 Q C 0.811 176.832 176.000 0.035 0.000 0.963 237 Q CA 1.634 57.430 55.803 -0.010 0.000 0.894 237 Q CB 0.144 28.863 28.738 -0.031 0.000 0.965 237 Q HN 0.324 nan 8.270 nan 0.000 0.475 238 T N -3.010 111.574 114.554 0.050 0.000 3.085 238 T HA 0.590 4.967 4.350 0.044 0.000 0.264 238 T C 0.556 175.336 174.700 0.133 0.000 1.019 238 T CA -0.083 62.098 62.100 0.136 0.000 0.910 238 T CB 0.553 69.486 68.868 0.109 0.000 1.059 238 T HN 0.377 nan 8.240 nan 0.000 0.542 239 A N 1.126 123.980 122.820 0.057 0.000 2.511 239 A HA 0.521 4.867 4.320 0.044 0.000 0.242 239 A C 1.471 179.020 177.584 -0.058 0.000 1.069 239 A CA -0.382 51.646 52.037 -0.016 0.000 0.763 239 A CB 0.253 19.252 19.000 -0.003 0.000 1.001 239 A HN 0.242 nan 8.150 nan 0.000 0.498 240 V N 2.978 122.743 119.914 -0.248 0.000 2.346 240 V HA 0.020 4.166 4.120 0.044 0.000 0.244 240 V C 1.204 177.230 176.094 -0.114 0.000 1.037 240 V CA 1.549 63.630 62.300 -0.365 0.000 1.029 240 V CB -0.683 30.793 31.823 -0.577 0.000 0.663 240 V HN 0.827 nan 8.190 nan 0.000 0.454 241 R N -1.734 118.709 120.500 -0.095 0.000 2.698 241 R HA 0.610 4.976 4.340 0.044 0.000 0.275 241 R C 0.648 176.927 176.300 -0.035 0.000 1.001 241 R CA 0.094 56.164 56.100 -0.049 0.000 0.896 241 R CB 1.714 31.979 30.300 -0.059 0.000 1.218 241 R HN 0.110 nan 8.270 nan 0.000 0.462 242 A N 1.099 123.909 122.820 -0.017 0.000 2.125 242 A HA -0.161 4.185 4.320 0.044 0.000 0.219 242 A C 0.818 178.392 177.584 -0.017 0.000 1.156 242 A CA 1.827 53.858 52.037 -0.011 0.000 0.671 242 A CB -0.270 18.728 19.000 -0.003 0.000 0.794 242 A HN 0.778 nan 8.150 nan 0.000 0.459 243 D N -1.486 118.898 120.400 -0.026 0.000 2.501 243 D HA 0.317 4.983 4.640 0.044 0.000 0.224 243 D C -0.061 176.210 176.300 -0.048 0.000 1.202 243 D CA -0.121 53.860 54.000 -0.031 0.000 0.829 243 D CB -0.335 40.449 40.800 -0.026 0.000 1.023 243 D HN 0.347 nan 8.370 nan 0.000 0.499 244 L N 0.084 121.276 121.223 -0.053 0.000 2.370 244 L HA 0.377 4.743 4.340 0.044 0.000 0.266 244 L C -0.048 176.787 176.870 -0.059 0.000 1.002 244 L CA -1.017 53.782 54.840 -0.068 0.000 0.818 244 L CB 2.186 44.199 42.059 -0.077 0.000 1.325 244 L HN -0.107 nan 8.230 nan 0.000 0.418 245 N N 2.399 121.061 118.700 -0.064 0.000 2.602 245 N HA 0.546 5.313 4.740 0.044 0.000 0.238 245 N C -1.337 174.143 175.510 -0.051 0.000 1.084 245 N CA 0.088 53.112 53.050 -0.043 0.000 0.952 245 N CB 0.915 39.380 38.487 -0.037 0.000 1.244 245 N HN 0.743 nan 8.380 nan 0.000 0.512 246 A N 3.240 126.024 122.820 -0.061 0.000 2.555 246 A HA 0.526 4.872 4.320 0.044 0.000 0.297 246 A C -1.421 176.085 177.584 -0.130 0.000 1.060 246 A CA -0.878 51.102 52.037 -0.095 0.000 0.710 246 A CB 0.898 19.819 19.000 -0.131 0.000 1.282 246 A HN 0.645 nan 8.150 nan 0.000 0.399 247 N N 0.190 118.816 118.700 -0.125 0.000 2.249 247 N HA 0.538 5.305 4.740 0.044 0.000 0.296 247 N C -1.465 173.970 175.510 -0.126 0.000 1.051 247 N CA -0.465 52.517 53.050 -0.112 0.000 0.815 247 N CB 1.301 39.784 38.487 -0.006 0.000 1.487 247 N HN 0.609 nan 8.380 nan 0.000 0.475 248 Y N 1.392 121.691 120.300 -0.003 0.000 2.526 248 Y HA 0.237 4.828 4.550 0.069 0.000 0.330 248 Y C 0.325 176.224 175.900 -0.001 0.000 1.156 248 Y CA 0.086 58.182 58.100 -0.006 0.000 1.419 248 Y CB 0.336 38.789 38.460 -0.012 0.000 1.250 248 Y HN 0.217 nan 8.280 nan 0.000 0.540 249 I N 3.563 124.228 120.570 0.159 0.000 2.533 249 I HA 0.261 4.457 4.170 0.044 0.000 0.290 249 I C -0.795 175.366 176.117 0.074 0.000 1.056 249 I CA -0.843 60.512 61.300 0.092 0.000 1.057 249 I CB 2.182 40.218 38.000 0.061 0.000 1.240 249 I HN 0.519 nan 8.210 nan 0.000 0.423 250 Q N 5.549 125.379 119.800 0.050 0.000 2.327 250 Q HA 0.543 4.910 4.340 0.044 0.000 0.270 250 Q C -1.869 174.146 176.000 0.025 0.000 1.022 250 Q CA -0.589 55.233 55.803 0.031 0.000 0.773 250 Q CB 2.288 31.035 28.738 0.015 0.000 1.251 250 Q HN 0.521 nan 8.270 nan 0.000 0.457 251 V N 4.923 124.852 119.914 0.024 0.000 2.313 251 V HA 0.531 4.677 4.120 0.044 0.000 0.278 251 V C 0.979 177.083 176.094 0.017 0.000 1.017 251 V CA 0.459 62.772 62.300 0.021 0.000 0.823 251 V CB 0.317 32.154 31.823 0.024 0.000 1.010 251 V HN 1.112 nan 8.190 nan 0.000 0.443 252 G N 5.355 114.163 108.800 0.014 0.000 2.620 252 G HA2 -0.339 3.647 3.960 0.044 0.000 0.315 252 G HA3 -0.339 3.647 3.960 0.044 0.000 0.315 252 G C 0.800 175.705 174.900 0.008 0.000 1.179 252 G CA 0.840 45.947 45.100 0.011 0.000 0.971 252 G HN 0.588 nan 8.290 nan 0.000 0.544 253 N N 1.181 119.886 118.700 0.009 0.000 2.254 253 N HA 0.106 4.872 4.740 0.044 0.000 0.190 253 N C 0.166 175.681 175.510 0.009 0.000 1.107 253 N CA 0.812 53.866 53.050 0.007 0.000 0.869 253 N CB 0.516 39.007 38.487 0.006 0.000 0.983 253 N HN 0.496 nan 8.380 nan 0.000 0.487 254 T N 1.980 116.542 114.554 0.014 0.000 2.749 254 T HA 0.304 4.680 4.350 0.044 0.000 0.295 254 T C 0.357 175.071 174.700 0.023 0.000 0.936 254 T CA -0.182 61.929 62.100 0.019 0.000 1.060 254 T CB 1.047 69.928 68.868 0.021 0.000 0.904 254 T HN -0.020 nan 8.240 nan 0.000 0.500 255 R N 2.461 122.976 120.500 0.025 0.000 2.338 255 R HA 0.624 4.990 4.340 0.044 0.000 0.317 255 R C 0.441 176.771 176.300 0.050 0.000 0.968 255 R CA -0.622 55.500 56.100 0.037 0.000 0.849 255 R CB 1.284 31.598 30.300 0.023 0.000 1.128 255 R HN 0.802 nan 8.270 nan 0.000 0.448 256 T N -0.800 113.794 114.554 0.067 0.000 2.778 256 T HA 0.616 4.992 4.350 0.044 0.000 0.293 256 T C -0.284 174.466 174.700 0.083 0.000 1.144 256 T CA -0.809 61.328 62.100 0.063 0.000 1.010 256 T CB 1.192 70.085 68.868 0.042 0.000 1.325 256 T HN 0.306 nan 8.240 nan 0.000 0.515 257 I N 0.885 121.479 120.570 0.040 0.000 2.465 257 I HA 0.644 4.840 4.170 0.044 0.000 0.291 257 I C -0.172 175.942 176.117 -0.005 0.000 1.014 257 I CA -1.156 60.137 61.300 -0.012 0.000 1.093 257 I CB 1.827 39.779 38.000 -0.081 0.000 1.267 257 I HN 0.990 nan 8.210 nan 0.000 0.431 258 A N 5.763 128.579 122.820 -0.007 0.000 2.318 258 A HA 0.832 5.178 4.320 0.044 0.000 0.324 258 A C -0.496 177.091 177.584 0.006 0.000 1.170 258 A CA -0.453 51.594 52.037 0.016 0.000 0.810 258 A CB 1.023 20.037 19.000 0.024 0.000 1.198 258 A HN 0.938 nan 8.150 nan 0.000 0.484 259 C N 1.287 120.610 119.300 0.038 0.000 3.236 259 C HA 0.839 5.325 4.460 0.044 0.000 0.312 259 C C -0.385 174.614 174.990 0.015 0.000 1.374 259 C CA -0.805 58.217 59.018 0.007 0.000 1.455 259 C CB 0.944 28.672 27.740 -0.019 0.000 1.834 259 C HN 1.117 nan 8.230 nan 0.000 0.460 260 Q N 0.524 120.300 119.800 -0.041 0.000 2.317 260 Q HA 0.336 4.702 4.340 0.044 0.000 0.229 260 Q C -0.900 174.949 176.000 -0.252 0.000 0.984 260 Q CA -0.338 55.443 55.803 -0.037 0.000 0.911 260 Q CB 0.694 29.425 28.738 -0.012 0.000 1.217 260 Q HN 0.803 nan 8.270 nan 0.000 0.501 261 Y N 2.712 122.832 120.300 -0.300 0.000 2.650 261 Y HA 0.069 4.642 4.550 0.038 0.000 0.331 261 Y C -1.881 173.731 175.900 -0.480 0.000 1.165 261 Y CA -1.484 56.314 58.100 -0.503 0.000 1.473 261 Y CB 0.651 39.044 38.460 -0.110 0.000 1.224 261 Y HN 0.539 nan 8.280 nan 0.000 0.533 262 P HA -0.028 nan 4.420 nan 0.000 0.268 262 P C -0.599 176.567 177.300 -0.223 0.000 1.205 262 P CA 0.263 63.042 63.100 -0.535 0.000 0.771 262 P CB 0.936 31.990 31.700 -1.076 0.000 0.858 263 L N 1.909 123.017 121.223 -0.192 0.000 2.464 263 L HA 0.042 4.408 4.340 0.044 0.000 0.264 263 L C 2.400 179.202 176.870 -0.113 0.000 1.199 263 L CA -0.189 54.576 54.840 -0.125 0.000 0.818 263 L CB -0.044 41.943 42.059 -0.121 0.000 1.102 263 L HN 0.365 nan 8.230 nan 0.000 0.473 264 Q N 1.394 121.162 119.800 -0.054 0.000 2.112 264 Q HA -0.235 4.131 4.340 0.044 0.000 0.206 264 Q C 2.007 177.998 176.000 -0.015 0.000 0.987 264 Q CA 2.462 58.257 55.803 -0.013 0.000 0.858 264 Q CB -0.273 28.477 28.738 0.019 0.000 0.905 264 Q HN 0.796 nan 8.270 nan 0.000 0.420 265 S N -1.109 114.574 115.700 -0.028 0.000 2.507 265 S HA -0.118 4.379 4.470 0.044 0.000 0.235 265 S C 1.484 176.062 174.600 -0.037 0.000 0.988 265 S CA 0.996 59.185 58.200 -0.017 0.000 0.944 265 S CB -0.143 63.043 63.200 -0.023 0.000 0.762 265 S HN 0.568 nan 8.310 nan 0.000 0.526 266 Q N 0.049 119.795 119.800 -0.089 0.000 2.319 266 Q HA 0.379 4.745 4.340 0.044 0.000 0.202 266 Q C 1.614 177.514 176.000 -0.167 0.000 0.896 266 Q CA -0.117 55.613 55.803 -0.121 0.000 0.942 266 Q CB -0.064 28.575 28.738 -0.165 0.000 1.083 266 Q HN 0.518 nan 8.270 nan 0.000 0.510 267 L N 0.620 121.735 121.223 -0.180 0.000 2.046 267 L HA -0.216 4.150 4.340 0.044 0.000 0.208 267 L C 2.416 179.218 176.870 -0.112 0.000 1.077 267 L CA 1.458 56.107 54.840 -0.318 0.000 0.747 267 L CB -0.301 41.554 42.059 -0.340 0.000 0.896 267 L HN 0.340 nan 8.230 nan 0.000 0.432 268 E N -0.367 119.882 120.200 0.080 0.000 2.058 268 E HA -0.261 4.115 4.350 0.044 0.000 0.194 268 E C 2.345 179.004 176.600 0.099 0.000 0.997 268 E CA 1.538 58.047 56.400 0.182 0.000 0.801 268 E CB 0.026 29.826 29.700 0.167 0.000 0.746 268 E HN 0.291 nan 8.360 nan 0.000 0.450 269 S N -0.749 114.962 115.700 0.020 0.000 2.368 269 S HA -0.233 4.263 4.470 0.044 0.000 0.225 269 S C 1.906 176.473 174.600 -0.055 0.000 1.030 269 S CA 1.663 59.855 58.200 -0.012 0.000 0.999 269 S CB -0.418 62.764 63.200 -0.030 0.000 0.844 269 S HN 0.493 nan 8.310 nan 0.000 0.459 270 H N -0.138 118.781 119.070 -0.251 0.000 2.319 270 H HA -0.034 4.541 4.556 0.031 0.000 0.299 270 H C 1.685 176.811 175.328 -0.337 0.000 1.092 270 H CA 2.385 58.196 56.048 -0.394 0.000 1.302 270 H CB -0.564 28.787 29.762 -0.685 0.000 1.373 270 H HN 0.534 nan 8.280 nan 0.000 0.497 271 F N -0.287 119.587 119.950 -0.126 0.000 2.171 271 F HA -0.133 4.427 4.527 0.055 0.000 0.300 271 F C 2.764 178.514 175.800 -0.083 0.000 1.090 271 F CA 1.053 58.991 58.000 -0.103 0.000 1.293 271 F CB -0.101 38.874 39.000 -0.042 0.000 1.013 271 F HN 0.098 nan 8.300 nan 0.000 0.486 272 R N 0.890 121.455 120.500 0.109 0.000 2.081 272 R HA -0.192 4.174 4.340 0.044 0.000 0.235 272 R C 2.168 178.462 176.300 -0.011 0.000 1.131 272 R CA 1.590 57.721 56.100 0.052 0.000 0.960 272 R CB -0.682 29.642 30.300 0.041 0.000 0.856 272 R HN 0.353 nan 8.270 nan 0.000 0.436 273 M N -0.239 119.311 119.600 -0.083 0.000 2.080 273 M HA -0.194 4.312 4.480 0.044 0.000 0.260 273 M C 1.701 177.928 176.300 -0.123 0.000 1.068 273 M CA 1.846 57.069 55.300 -0.128 0.000 1.109 273 M CB -0.155 32.314 32.600 -0.218 0.000 1.342 273 M HN 0.277 nan 8.290 nan 0.000 0.405 274 L N 0.132 121.256 121.223 -0.165 0.000 2.042 274 L HA -0.184 4.182 4.340 0.044 0.000 0.210 274 L C 2.795 179.667 176.870 0.003 0.000 1.076 274 L CA 1.341 56.126 54.840 -0.092 0.000 0.749 274 L CB -1.045 40.977 42.059 -0.062 0.000 0.893 274 L HN 0.459 nan 8.230 nan 0.000 0.432 275 A N -0.192 122.650 122.820 0.037 0.000 1.872 275 A HA -0.185 4.161 4.320 0.044 0.000 0.214 275 A C 2.155 179.750 177.584 0.018 0.000 1.187 275 A CA 1.390 53.459 52.037 0.053 0.000 0.614 275 A CB -0.415 18.628 19.000 0.071 0.000 0.826 275 A HN 0.416 nan 8.150 nan 0.000 0.442 276 E N -0.474 119.729 120.200 0.004 0.000 2.153 276 E HA -0.200 4.176 4.350 0.044 0.000 0.194 276 E C 1.590 178.176 176.600 -0.025 0.000 0.988 276 E CA 1.127 57.523 56.400 -0.007 0.000 0.811 276 E CB -0.195 29.506 29.700 0.001 0.000 0.746 276 E HN 0.664 nan 8.360 nan 0.000 0.466 277 N N 0.850 119.536 118.700 -0.024 0.000 2.515 277 N HA -0.096 4.670 4.740 0.044 0.000 0.185 277 N C -0.346 175.115 175.510 -0.082 0.000 1.109 277 N CA 0.198 53.232 53.050 -0.027 0.000 0.903 277 N CB 0.099 38.580 38.487 -0.011 0.000 0.969 277 N HN -0.154 nan 8.380 nan 0.000 0.450 278 R N -0.349 120.091 120.500 -0.100 0.000 3.322 278 R HA -0.141 4.226 4.340 0.044 0.000 0.253 278 R C -0.837 175.433 176.300 -0.049 0.000 0.987 278 R CA 0.887 56.874 56.100 -0.189 0.000 0.666 278 R CB -3.037 26.860 30.300 -0.671 0.000 1.072 278 R HN 0.150 nan 8.270 nan 0.000 0.447 279 T N 1.871 116.446 114.554 0.035 0.000 2.778 279 T HA 0.044 4.420 4.350 0.044 0.000 0.282 279 T C -0.802 173.970 174.700 0.120 0.000 0.983 279 T CA -0.479 61.654 62.100 0.054 0.000 1.193 279 T CB 0.764 69.654 68.868 0.036 0.000 0.938 279 T HN 0.214 nan 8.240 nan 0.000 0.523 280 P HA 0.167 nan 4.420 nan 0.000 0.231 280 P C 0.197 177.551 177.300 0.089 0.000 1.168 280 P CA 0.443 63.628 63.100 0.141 0.000 0.779 280 P CB 0.550 32.324 31.700 0.124 0.000 0.844 281 V N 0.009 119.960 119.914 0.062 0.000 2.950 281 V HA 0.417 4.563 4.120 0.044 0.000 0.295 281 V C -2.074 174.029 176.094 0.016 0.000 1.297 281 V CA -1.074 61.250 62.300 0.040 0.000 0.962 281 V CB 2.354 34.194 31.823 0.030 0.000 1.081 281 V HN -0.144 nan 8.190 nan 0.000 0.432 282 L N 6.606 127.827 121.223 -0.003 0.000 2.298 282 L HA 0.969 5.335 4.340 0.044 0.000 0.284 282 L C 0.021 176.821 176.870 -0.117 0.000 1.013 282 L CA 0.159 54.969 54.840 -0.049 0.000 0.824 282 L CB 1.272 43.309 42.059 -0.036 0.000 1.221 282 L HN 0.936 nan 8.230 nan 0.000 0.418 283 A N 5.543 128.281 122.820 -0.137 0.000 2.258 283 A HA 0.707 5.053 4.320 0.044 0.000 0.316 283 A C -0.980 176.421 177.584 -0.305 0.000 1.279 283 A CA -0.513 51.432 52.037 -0.154 0.000 0.876 283 A CB 0.800 19.756 19.000 -0.073 0.000 1.170 283 A HN 0.518 nan 8.150 nan 0.000 0.520 284 V N 4.694 124.389 119.914 -0.364 0.000 2.347 284 V HA 0.241 4.387 4.120 0.044 0.000 0.280 284 V C 0.598 176.641 176.094 -0.084 0.000 1.021 284 V CA -0.086 61.920 62.300 -0.491 0.000 0.847 284 V CB 1.101 32.424 31.823 -0.833 0.000 0.990 284 V HN 0.883 nan 8.190 nan 0.000 0.444 285 L N 3.533 124.691 121.223 -0.107 0.000 2.693 285 L HA 0.462 4.828 4.340 0.044 0.000 0.235 285 L C 1.247 178.060 176.870 -0.095 0.000 1.127 285 L CA 0.017 54.798 54.840 -0.097 0.000 0.914 285 L CB 0.248 42.157 42.059 -0.249 0.000 1.193 285 L HN 0.678 nan 8.230 nan 0.000 0.502 286 A N 1.038 123.933 122.820 0.125 0.000 2.409 286 A HA 0.414 4.760 4.320 0.044 0.000 0.262 286 A C 0.788 178.597 177.584 0.374 0.000 1.113 286 A CA -0.142 52.036 52.037 0.236 0.000 0.790 286 A CB 0.273 19.516 19.000 0.406 0.000 1.046 286 A HN 0.345 nan 8.150 nan 0.000 0.496 287 S N 2.333 118.206 115.700 0.289 0.000 2.614 287 S HA 0.216 4.712 4.470 0.044 0.000 0.265 287 S C 1.167 175.970 174.600 0.338 0.000 1.303 287 S CA 0.118 58.495 58.200 0.294 0.000 1.000 287 S CB 0.966 64.303 63.200 0.229 0.000 0.935 287 S HN 0.672 nan 8.310 nan 0.000 0.551 288 S N 1.518 117.395 115.700 0.295 0.000 2.383 288 S HA -0.111 4.385 4.470 0.044 0.000 0.229 288 S C 2.151 176.846 174.600 0.157 0.000 1.030 288 S CA 1.574 59.928 58.200 0.256 0.000 1.002 288 S CB -0.744 62.579 63.200 0.206 0.000 0.829 288 S HN 0.752 nan 8.310 nan 0.000 0.467 289 S N 1.422 117.204 115.700 0.136 0.000 2.368 289 S HA -0.133 4.364 4.470 0.044 0.000 0.225 289 S C 1.863 176.522 174.600 0.099 0.000 1.030 289 S CA 1.082 59.338 58.200 0.093 0.000 0.999 289 S CB -0.293 62.960 63.200 0.089 0.000 0.844 289 S HN 0.571 nan 8.310 nan 0.000 0.459 290 E N 0.752 121.059 120.200 0.178 0.000 2.051 290 E HA -0.078 4.299 4.350 0.044 0.000 0.192 290 E C 2.014 178.732 176.600 0.197 0.000 0.991 290 E CA 1.072 57.638 56.400 0.276 0.000 0.799 290 E CB -0.284 29.594 29.700 0.297 0.000 0.748 290 E HN 0.462 nan 8.360 nan 0.000 0.449 291 I N 1.125 121.771 120.570 0.128 0.000 2.286 291 I HA -0.253 3.944 4.170 0.044 0.000 0.248 291 I C 2.422 178.540 176.117 0.003 0.000 1.115 291 I CA 0.952 62.271 61.300 0.033 0.000 1.392 291 I CB -0.232 37.810 38.000 0.071 0.000 1.065 291 I HN 0.076 nan 8.210 nan 0.000 0.418 292 A N 0.142 122.970 122.820 0.013 0.000 2.119 292 A HA -0.116 4.230 4.320 0.044 0.000 0.217 292 A C 1.272 178.814 177.584 -0.071 0.000 1.153 292 A CA 0.632 52.656 52.037 -0.021 0.000 0.692 292 A CB -0.568 18.429 19.000 -0.005 0.000 0.799 292 A HN 0.401 nan 8.150 nan 0.000 0.458 293 N N 1.112 119.738 118.700 -0.124 0.000 2.402 293 N HA 0.040 4.807 4.740 0.044 0.000 0.259 293 N C 0.660 176.035 175.510 -0.225 0.000 1.167 293 N CA -0.041 52.841 53.050 -0.280 0.000 0.949 293 N CB 0.458 38.556 38.487 -0.647 0.000 1.212 293 N HN 0.303 nan 8.380 nan 0.000 0.493 294 Q N 2.785 122.498 119.800 -0.145 0.000 2.364 294 Q HA -0.045 4.321 4.340 0.044 0.000 0.207 294 Q C 1.026 176.988 176.000 -0.064 0.000 0.970 294 Q CA 0.784 56.539 55.803 -0.079 0.000 0.888 294 Q CB 0.152 28.857 28.738 -0.055 0.000 0.951 294 Q HN 0.621 nan 8.270 nan 0.000 0.469 295 R N -0.546 119.882 120.500 -0.120 0.000 2.189 295 R HA -0.000 4.366 4.340 0.044 0.000 0.223 295 R C 1.818 178.188 176.300 0.117 0.000 1.092 295 R CA 0.715 56.785 56.100 -0.050 0.000 0.989 295 R CB -0.100 30.137 30.300 -0.106 0.000 0.876 295 R HN 0.271 nan 8.270 nan 0.000 0.457 296 F N 0.245 120.165 119.950 -0.049 0.000 2.710 296 F HA 0.119 4.678 4.527 0.053 0.000 0.298 296 F C 1.411 177.138 175.800 -0.122 0.000 1.137 296 F CA -0.064 57.893 58.000 -0.071 0.000 1.444 296 F CB 0.279 39.239 39.000 -0.068 0.000 1.111 296 F HN 0.200 nan 8.300 nan 0.000 0.580 297 G N 2.168 111.008 108.800 0.068 0.000 2.338 297 G HA2 -0.332 3.655 3.960 0.044 0.000 0.296 297 G HA3 -0.332 3.655 3.960 0.044 0.000 0.296 297 G C -0.216 174.641 174.900 -0.073 0.000 1.040 297 G CA -0.102 44.990 45.100 -0.014 0.000 1.004 297 G HN 0.323 nan 8.290 nan 0.000 0.509 298 M N 1.682 121.206 119.600 -0.126 0.000 2.036 298 M HA 0.298 4.804 4.480 0.044 0.000 0.337 298 M C -2.011 174.229 176.300 -0.101 0.000 1.012 298 M CA -1.868 53.217 55.300 -0.358 0.000 0.962 298 M CB 1.754 33.860 32.600 -0.823 0.000 1.423 298 M HN 0.015 nan 8.290 nan 0.000 0.405 299 P HA 0.003 nan 4.420 nan 0.000 0.268 299 P C -0.648 176.829 177.300 0.296 0.000 1.205 299 P CA -0.022 63.198 63.100 0.200 0.000 0.771 299 P CB 0.662 32.487 31.700 0.209 0.000 0.858 300 D N 1.934 122.400 120.400 0.110 0.000 2.801 300 D HA -0.015 4.651 4.640 0.044 0.000 0.232 300 D C 0.984 177.205 176.300 -0.132 0.000 1.128 300 D CA -0.338 53.601 54.000 -0.101 0.000 1.003 300 D CB -0.924 39.791 40.800 -0.143 0.000 1.110 300 D HN 0.334 nan 8.370 nan 0.000 0.477 301 Y N 0.131 120.402 120.300 -0.048 0.000 2.544 301 Y HA 0.060 4.637 4.550 0.044 0.000 0.286 301 Y C 0.932 176.941 175.900 0.181 0.000 1.141 301 Y CA 0.154 58.320 58.100 0.109 0.000 1.299 301 Y CB -0.673 37.816 38.460 0.049 0.000 1.030 301 Y HN 0.141 nan 8.280 nan 0.000 0.543 302 F N -1.110 118.552 119.950 -0.479 0.000 2.724 302 F HA 0.501 5.055 4.527 0.045 0.000 0.306 302 F C 1.558 177.082 175.800 -0.459 0.000 1.100 302 F CA -0.656 57.082 58.000 -0.436 0.000 1.255 302 F CB -0.149 38.431 39.000 -0.701 0.000 1.072 302 F HN -0.248 nan 8.300 nan 0.000 0.589 303 R N 0.351 120.328 120.500 -0.871 0.000 2.334 303 R HA 0.294 4.660 4.340 0.044 0.000 0.212 303 R C -0.084 176.062 176.300 -0.256 0.000 0.897 303 R CA 0.153 55.851 56.100 -0.670 0.000 1.056 303 R CB 0.261 30.131 30.300 -0.717 0.000 1.046 303 R HN 0.387 nan 8.270 nan 0.000 0.513 304 Q N -0.262 119.438 119.800 -0.168 0.000 2.387 304 Q HA 0.374 4.741 4.340 0.044 0.000 0.273 304 Q C -0.866 175.163 176.000 0.048 0.000 1.089 304 Q CA -0.588 55.196 55.803 -0.032 0.000 0.824 304 Q CB 2.606 31.339 28.738 -0.009 0.000 1.367 304 Q HN -0.075 nan 8.270 nan 0.000 0.443 305 S N -0.301 115.426 115.700 0.045 0.000 2.632 305 S HA 0.882 5.379 4.470 0.044 0.000 0.271 305 S C -0.181 174.441 174.600 0.037 0.000 1.260 305 S CA -0.295 57.935 58.200 0.051 0.000 1.010 305 S CB 1.338 64.550 63.200 0.020 0.000 0.965 305 S HN 0.753 nan 8.310 nan 0.000 0.534 306 G N 0.070 108.863 108.800 -0.012 0.000 2.451 306 G HA2 0.504 4.490 3.960 0.044 0.000 0.292 306 G HA3 0.504 4.490 3.960 0.044 0.000 0.292 306 G C -1.672 172.967 174.900 -0.434 0.000 1.427 306 G CA -0.617 44.337 45.100 -0.243 0.000 0.792 306 G HN 0.597 nan 8.290 nan 0.000 0.498 307 T N 0.441 114.600 114.554 -0.659 0.000 2.824 307 T HA 0.619 4.995 4.350 0.044 0.000 0.282 307 T C -1.611 172.678 174.700 -0.686 0.000 0.993 307 T CA -0.090 61.718 62.100 -0.487 0.000 0.967 307 T CB 1.073 69.806 68.868 -0.224 0.000 0.960 307 T HN 0.381 nan 8.240 nan 0.000 0.441 308 Y N 1.685 121.991 120.300 0.010 0.000 2.402 308 Y HA 0.508 5.088 4.550 0.050 0.000 0.325 308 Y C 1.133 177.063 175.900 0.050 0.000 1.009 308 Y CA -0.472 57.665 58.100 0.063 0.000 1.278 308 Y CB 1.214 39.770 38.460 0.159 0.000 1.105 308 Y HN 1.006 nan 8.280 nan 0.000 0.476 309 G N 1.341 110.213 108.800 0.120 0.000 2.629 309 G HA2 -0.372 3.614 3.960 0.044 0.000 0.313 309 G HA3 -0.372 3.614 3.960 0.044 0.000 0.313 309 G C 1.225 176.156 174.900 0.053 0.000 1.217 309 G CA 0.809 45.956 45.100 0.078 0.000 0.994 309 G HN 0.506 nan 8.290 nan 0.000 0.549 310 S N 0.573 116.309 115.700 0.060 0.000 2.558 310 S HA 0.350 4.846 4.470 0.044 0.000 0.217 310 S C 1.026 175.651 174.600 0.041 0.000 0.975 310 S CA 0.450 58.674 58.200 0.040 0.000 0.912 310 S CB -0.023 63.199 63.200 0.037 0.000 0.776 310 S HN 0.433 nan 8.310 nan 0.000 0.526 311 I N 1.942 122.555 120.570 0.071 0.000 2.336 311 I HA 0.245 4.441 4.170 0.044 0.000 0.292 311 I C -0.293 175.838 176.117 0.024 0.000 0.991 311 I CA -0.196 61.139 61.300 0.058 0.000 1.227 311 I CB 1.739 39.799 38.000 0.100 0.000 1.366 311 I HN -0.116 nan 8.210 nan 0.000 0.466 312 T N 5.817 120.356 114.554 -0.026 0.000 2.794 312 T HA 0.522 4.898 4.350 0.044 0.000 0.280 312 T C -0.300 174.346 174.700 -0.091 0.000 0.987 312 T CA -0.437 61.627 62.100 -0.060 0.000 0.993 312 T CB 1.808 70.647 68.868 -0.049 0.000 0.939 312 T HN 0.193 nan 8.240 nan 0.000 0.449 313 V N 3.162 123.013 119.914 -0.105 0.000 2.540 313 V HA 0.487 4.633 4.120 0.044 0.000 0.302 313 V C -0.143 175.931 176.094 -0.033 0.000 1.035 313 V CA -0.863 61.354 62.300 -0.138 0.000 0.873 313 V CB 1.874 33.471 31.823 -0.375 0.000 0.992 313 V HN 0.871 nan 8.190 nan 0.000 0.428 314 E N 2.568 122.766 120.200 -0.003 0.000 2.165 314 E HA 0.522 4.898 4.350 0.044 0.000 0.266 314 E C -0.924 175.715 176.600 0.065 0.000 0.889 314 E CA -0.250 56.167 56.400 0.028 0.000 0.756 314 E CB 1.685 31.400 29.700 0.024 0.000 1.131 314 E HN 0.659 nan 8.360 nan 0.000 0.411 315 S N 4.150 119.897 115.700 0.078 0.000 2.462 315 S HA 0.441 4.937 4.470 0.044 0.000 0.294 315 S C -0.955 173.729 174.600 0.141 0.000 1.144 315 S CA -0.641 57.629 58.200 0.117 0.000 1.088 315 S CB 0.491 63.738 63.200 0.078 0.000 1.009 315 S HN 0.446 nan 8.310 nan 0.000 0.484 316 K N 3.732 124.246 120.400 0.190 0.000 2.378 316 K HA 0.400 4.746 4.320 0.044 0.000 0.252 316 K C -0.804 175.932 176.600 0.226 0.000 0.931 316 K CA -0.579 55.809 56.287 0.168 0.000 0.794 316 K CB 1.891 34.453 32.500 0.103 0.000 1.181 316 K HN 0.586 nan 8.250 nan 0.000 0.425 317 M N 2.223 121.917 119.600 0.156 0.000 2.217 317 M HA 0.081 4.587 4.480 0.044 0.000 0.354 317 M C 0.822 177.082 176.300 -0.066 0.000 1.225 317 M CA 0.274 55.564 55.300 -0.016 0.000 1.137 317 M CB 0.879 33.466 32.600 -0.022 0.000 1.576 317 M HN 0.877 nan 8.290 nan 0.000 0.461 318 T N -0.330 114.130 114.554 -0.157 0.000 2.121 318 T HA 0.341 4.717 4.350 0.044 0.000 0.197 318 T C 0.041 174.673 174.700 -0.113 0.000 0.822 318 T CA -0.835 61.210 62.100 -0.092 0.000 1.195 318 T CB 0.115 68.954 68.868 -0.048 0.000 3.009 318 T HN 0.704 nan 8.240 nan 0.000 0.449 319 Q N 0.586 120.333 119.800 -0.088 0.000 2.316 319 Q HA 0.480 4.846 4.340 0.044 0.000 0.215 319 Q C -0.545 175.402 176.000 -0.089 0.000 1.020 319 Q CA -0.862 54.898 55.803 -0.071 0.000 0.970 319 Q CB 0.765 29.477 28.738 -0.043 0.000 1.187 319 Q HN 0.717 nan 8.270 nan 0.000 0.546 320 Q N 0.650 120.413 119.800 -0.061 0.000 2.321 320 Q HA 0.504 4.870 4.340 0.044 0.000 0.270 320 Q C -1.952 174.029 176.000 -0.032 0.000 1.032 320 Q CA -0.706 55.066 55.803 -0.051 0.000 0.784 320 Q CB 2.299 31.011 28.738 -0.045 0.000 1.264 320 Q HN 0.592 nan 8.270 nan 0.000 0.448 321 V N 2.852 122.751 119.914 -0.025 0.000 2.444 321 V HA 0.542 4.688 4.120 0.044 0.000 0.294 321 V C 0.425 176.509 176.094 -0.017 0.000 1.022 321 V CA -0.668 61.621 62.300 -0.018 0.000 0.850 321 V CB 1.577 33.392 31.823 -0.013 0.000 0.992 321 V HN 0.879 nan 8.190 nan 0.000 0.426 322 G N 3.420 112.209 108.800 -0.017 0.000 2.442 322 G HA2 0.439 4.425 3.960 0.044 0.000 0.249 322 G HA3 0.439 4.425 3.960 0.044 0.000 0.249 322 G C 0.396 175.283 174.900 -0.020 0.000 1.263 322 G CA -0.251 44.837 45.100 -0.020 0.000 0.846 322 G HN 0.748 nan 8.290 nan 0.000 0.555 323 L N 1.574 122.781 121.223 -0.027 0.000 2.731 323 L HA 0.395 4.761 4.340 0.044 0.000 0.240 323 L C 1.222 178.071 176.870 -0.035 0.000 1.120 323 L CA 0.481 55.304 54.840 -0.028 0.000 0.913 323 L CB -0.295 41.745 42.059 -0.031 0.000 1.213 323 L HN 0.944 nan 8.230 nan 0.000 0.515 324 G N -0.278 108.500 108.800 -0.037 0.000 2.587 324 G HA2 -0.098 3.888 3.960 0.044 0.000 0.686 324 G HA3 -0.098 3.888 3.960 0.044 0.000 0.686 324 G C -0.369 174.501 174.900 -0.050 0.000 1.236 324 G CA -0.584 44.493 45.100 -0.039 0.000 0.820 324 G HN 0.123 nan 8.290 nan 0.000 0.645 325 D N -0.930 119.443 120.400 -0.045 0.000 2.911 325 D HA -0.103 4.563 4.640 0.044 0.000 0.227 325 D C 1.903 178.173 176.300 -0.051 0.000 1.164 325 D CA 3.474 57.444 54.000 -0.050 0.000 0.782 325 D CB -1.276 39.485 40.800 -0.065 0.000 1.094 325 D HN 2.478 nan 8.370 nan 0.000 0.425 326 G N -1.138 107.637 108.800 -0.042 0.000 2.184 326 G HA2 -0.333 3.654 3.960 0.044 0.000 0.264 326 G HA3 -0.333 3.654 3.960 0.044 0.000 0.264 326 G C 0.358 175.232 174.900 -0.044 0.000 0.975 326 G CA 0.323 45.401 45.100 -0.036 0.000 0.642 326 G HN 0.478 nan 8.290 nan 0.000 0.536 327 I N 0.520 121.053 120.570 -0.062 0.000 2.496 327 I HA 0.548 4.744 4.170 0.044 0.000 0.285 327 I C 0.567 176.654 176.117 -0.050 0.000 1.080 327 I CA -0.212 61.044 61.300 -0.075 0.000 1.404 327 I CB 1.019 38.944 38.000 -0.125 0.000 1.403 327 I HN 0.153 nan 8.210 nan 0.000 0.539 328 M N 5.764 125.340 119.600 -0.040 0.000 2.321 328 M HA 0.591 5.098 4.480 0.044 0.000 0.315 328 M C -0.601 175.684 176.300 -0.025 0.000 1.052 328 M CA -0.360 54.924 55.300 -0.028 0.000 0.936 328 M CB 1.847 34.434 32.600 -0.021 0.000 1.639 328 M HN 0.627 nan 8.290 nan 0.000 0.433 329 A N 3.578 126.390 122.820 -0.014 0.000 2.252 329 A HA 0.571 4.917 4.320 0.044 0.000 0.309 329 A C -1.071 176.513 177.584 0.001 0.000 1.285 329 A CA -0.637 51.401 52.037 0.001 0.000 0.900 329 A CB 0.004 19.011 19.000 0.011 0.000 1.157 329 A HN 0.735 nan 8.150 nan 0.000 0.536 330 D N 3.123 123.543 120.400 0.033 0.000 2.232 330 D HA 0.436 5.103 4.640 0.044 0.000 0.242 330 D C -0.078 176.203 176.300 -0.031 0.000 1.093 330 D CA 0.406 54.404 54.000 -0.004 0.000 0.845 330 D CB 1.378 42.245 40.800 0.112 0.000 1.124 330 D HN 0.512 nan 8.370 nan 0.000 0.467 331 M N 1.830 121.294 119.600 -0.227 0.000 2.537 331 M HA 0.456 4.962 4.480 0.044 0.000 0.324 331 M C -1.017 175.013 176.300 -0.451 0.000 1.187 331 M CA -0.689 54.513 55.300 -0.163 0.000 0.993 331 M CB 1.482 34.044 32.600 -0.064 0.000 1.666 331 M HN 0.299 nan 8.290 nan 0.000 0.461 332 Y N -1.072 119.283 120.300 0.092 0.000 2.644 332 Y HA 0.608 5.185 4.550 0.044 0.000 0.338 332 Y C 0.041 175.989 175.900 0.079 0.000 1.119 332 Y CA -1.055 57.105 58.100 0.100 0.000 1.060 332 Y CB 2.007 40.561 38.460 0.157 0.000 1.294 332 Y HN 0.625 nan 8.280 nan 0.000 0.472 333 T N -0.103 114.600 114.554 0.248 0.000 2.841 333 T HA 0.743 5.119 4.350 0.044 0.000 0.283 333 T C -1.209 173.601 174.700 0.184 0.000 1.000 333 T CA -0.768 61.436 62.100 0.174 0.000 0.977 333 T CB 0.773 69.705 68.868 0.107 0.000 0.979 333 T HN 0.513 nan 8.240 nan 0.000 0.446 334 L N 3.126 124.452 121.223 0.171 0.000 2.280 334 L HA 0.441 4.807 4.340 0.044 0.000 0.287 334 L C 0.078 177.021 176.870 0.122 0.000 1.023 334 L CA -0.744 54.196 54.840 0.167 0.000 0.819 334 L CB 1.674 43.878 42.059 0.240 0.000 1.212 334 L HN 0.795 nan 8.230 nan 0.000 0.420 335 T N 4.838 119.441 114.554 0.082 0.000 2.743 335 T HA 0.533 4.909 4.350 0.044 0.000 0.292 335 T C 0.029 174.743 174.700 0.023 0.000 0.972 335 T CA -0.164 61.970 62.100 0.056 0.000 0.967 335 T CB 0.707 69.601 68.868 0.043 0.000 0.926 335 T HN 0.274 nan 8.240 nan 0.000 0.459 336 I N 4.301 124.889 120.570 0.031 0.000 2.355 336 I HA 0.435 4.632 4.170 0.044 0.000 0.288 336 I C 0.401 176.525 176.117 0.012 0.000 0.999 336 I CA -0.693 60.605 61.300 -0.003 0.000 1.163 336 I CB 1.026 39.056 38.000 0.050 0.000 1.316 336 I HN 0.313 nan 8.210 nan 0.000 0.454 337 R N 5.303 125.798 120.500 -0.008 0.000 2.670 337 R HA 0.673 5.039 4.340 0.044 0.000 0.289 337 R C -0.889 175.415 176.300 0.007 0.000 0.965 337 R CA -0.844 55.259 56.100 0.005 0.000 0.899 337 R CB 2.857 33.157 30.300 0.000 0.000 1.173 337 R HN 0.569 nan 8.270 nan 0.000 0.456 338 E N 1.460 121.671 120.200 0.017 0.000 2.347 338 E HA 0.309 4.685 4.350 0.044 0.000 0.285 338 E C -1.484 175.128 176.600 0.019 0.000 0.925 338 E CA -0.578 55.834 56.400 0.021 0.000 0.779 338 E CB 1.880 31.599 29.700 0.032 0.000 1.233 338 E HN 0.753 nan 8.360 nan 0.000 0.414 339 A N 2.188 125.017 122.820 0.016 0.000 2.546 339 A HA 0.457 4.803 4.320 0.044 0.000 0.243 339 A C 1.245 178.839 177.584 0.016 0.000 1.063 339 A CA 1.198 53.244 52.037 0.014 0.000 0.757 339 A CB -0.355 18.652 19.000 0.011 0.000 0.991 339 A HN 1.269 nan 8.150 nan 0.000 0.503 340 G N 0.986 109.795 108.800 0.016 0.000 2.176 340 G HA2 -0.179 3.807 3.960 0.044 0.000 0.253 340 G HA3 -0.179 3.807 3.960 0.044 0.000 0.253 340 G C 0.075 174.987 174.900 0.019 0.000 0.979 340 G CA 0.503 45.612 45.100 0.016 0.000 0.641 340 G HN 0.913 nan 8.290 nan 0.000 0.530 341 Q N 0.172 119.986 119.800 0.022 0.000 2.365 341 Q HA 0.492 4.858 4.340 0.044 0.000 0.269 341 Q C -0.071 175.947 176.000 0.030 0.000 1.061 341 Q CA -0.693 55.126 55.803 0.026 0.000 0.816 341 Q CB 1.667 30.423 28.738 0.030 0.000 1.325 341 Q HN 0.423 nan 8.270 nan 0.000 0.446 342 K N 1.047 121.468 120.400 0.035 0.000 2.401 342 K HA 0.173 4.519 4.320 0.044 0.000 0.278 342 K C -0.112 176.520 176.600 0.052 0.000 1.018 342 K CA 0.181 56.494 56.287 0.043 0.000 0.981 342 K CB 0.345 32.876 32.500 0.052 0.000 0.933 342 K HN 0.398 nan 8.250 nan 0.000 0.477 343 T N 3.943 118.527 114.554 0.050 0.000 2.888 343 T HA 0.151 4.527 4.350 0.044 0.000 0.301 343 T C 0.172 174.917 174.700 0.075 0.000 1.001 343 T CA -0.024 62.107 62.100 0.052 0.000 1.147 343 T CB 0.201 69.092 68.868 0.038 0.000 0.931 343 T HN 0.241 nan 8.240 nan 0.000 0.541 344 I N 2.610 123.231 120.570 0.085 0.000 2.498 344 I HA 0.324 4.521 4.170 0.044 0.000 0.290 344 I C 0.169 176.351 176.117 0.109 0.000 1.032 344 I CA -0.644 60.730 61.300 0.123 0.000 1.073 344 I CB 1.997 40.078 38.000 0.136 0.000 1.251 344 I HN 0.505 nan 8.210 nan 0.000 0.426 345 S N 4.795 120.559 115.700 0.107 0.000 2.451 345 S HA 0.647 5.143 4.470 0.044 0.000 0.301 345 S C -0.221 174.448 174.600 0.114 0.000 1.116 345 S CA -0.546 57.708 58.200 0.091 0.000 1.093 345 S CB 1.948 65.179 63.200 0.052 0.000 1.017 345 S HN 0.308 nan 8.310 nan 0.000 0.482 346 V N 5.613 125.602 119.914 0.125 0.000 2.409 346 V HA 0.381 4.527 4.120 0.044 0.000 0.291 346 V C -2.468 173.696 176.094 0.116 0.000 1.020 346 V CA -2.255 60.122 62.300 0.129 0.000 0.848 346 V CB 1.390 33.299 31.823 0.143 0.000 0.990 346 V HN 0.609 nan 8.190 nan 0.000 0.430 347 P HA 0.256 nan 4.420 nan 0.000 0.271 347 P C -0.824 176.525 177.300 0.082 0.000 1.216 347 P CA -0.016 63.135 63.100 0.086 0.000 0.771 347 P CB 0.851 32.587 31.700 0.061 0.000 0.864 348 V N 4.338 124.319 119.914 0.111 0.000 2.495 348 V HA 0.326 4.473 4.120 0.044 0.000 0.298 348 V C -0.038 176.117 176.094 0.102 0.000 1.031 348 V CA -0.694 61.651 62.300 0.076 0.000 0.871 348 V CB 2.304 34.188 31.823 0.103 0.000 0.988 348 V HN 0.190 nan 8.190 nan 0.000 0.432 349 V N 4.352 124.284 119.914 0.030 0.000 2.334 349 V HA 0.380 4.526 4.120 0.044 0.000 0.281 349 V C -0.239 175.900 176.094 0.074 0.000 1.016 349 V CA -0.472 61.864 62.300 0.059 0.000 0.832 349 V CB 1.054 32.892 31.823 0.025 0.000 0.999 349 V HN 0.931 nan 8.190 nan 0.000 0.439 350 H N 4.480 123.586 119.070 0.060 0.000 2.551 350 H HA 0.471 5.052 4.556 0.043 0.000 0.321 350 H C -1.002 174.407 175.328 0.134 0.000 1.028 350 H CA -0.791 55.300 56.048 0.070 0.000 1.215 350 H CB 1.977 31.913 29.762 0.290 0.000 1.414 350 H HN 0.454 nan 8.280 nan 0.000 0.480 351 V N 6.498 126.376 119.914 -0.059 0.000 2.223 351 V HA 0.042 4.188 4.120 0.044 0.000 0.249 351 V C 1.546 177.469 176.094 -0.284 0.000 1.233 351 V CA 0.576 62.832 62.300 -0.073 0.000 1.131 351 V CB 0.257 32.187 31.823 0.178 0.000 1.298 351 V HN 1.051 nan 8.190 nan 0.000 0.498 352 G N 3.852 112.347 108.800 -0.508 0.000 2.432 352 G HA2 -0.196 3.791 3.960 0.044 0.000 0.219 352 G HA3 -0.196 3.791 3.960 0.044 0.000 0.219 352 G C 0.941 175.801 174.900 -0.066 0.000 1.135 352 G CA 0.719 45.545 45.100 -0.457 0.000 0.767 352 G HN 0.758 nan 8.290 nan 0.000 0.550 353 N N -0.629 118.058 118.700 -0.021 0.000 2.458 353 N HA 0.149 4.915 4.740 0.044 0.000 0.274 353 N C -0.368 175.175 175.510 0.054 0.000 1.242 353 N CA -1.199 51.870 53.050 0.032 0.000 0.904 353 N CB -0.504 37.987 38.487 0.006 0.000 1.206 353 N HN 0.064 nan 8.380 nan 0.000 0.510 354 F N 3.157 123.098 119.950 -0.014 0.000 2.623 354 F HA 0.136 4.695 4.527 0.053 0.000 0.383 354 F C -1.630 174.185 175.800 0.026 0.000 1.077 354 F CA -1.687 56.318 58.000 0.008 0.000 1.268 354 F CB 0.587 39.602 39.000 0.025 0.000 1.053 354 F HN 0.104 nan 8.300 nan 0.000 0.571 355 P HA 0.066 nan 4.420 nan 0.000 0.263 355 P C -0.642 176.812 177.300 0.256 0.000 1.601 355 P CA -0.160 62.978 63.100 0.065 0.000 1.161 355 P CB -0.034 31.614 31.700 -0.087 0.000 1.730 356 D N 1.016 121.579 120.400 0.272 0.000 2.363 356 D HA -0.118 4.549 4.640 0.044 0.000 0.226 356 D C 1.251 177.647 176.300 0.160 0.000 1.020 356 D CA 0.629 54.782 54.000 0.255 0.000 0.892 356 D CB -0.053 40.867 40.800 0.199 0.000 0.900 356 D HN 0.185 nan 8.370 nan 0.000 0.531 357 Q N -0.204 119.675 119.800 0.131 0.000 2.376 357 Q HA 0.170 4.537 4.340 0.044 0.000 0.206 357 Q C 0.195 176.243 176.000 0.080 0.000 0.921 357 Q CA 0.717 56.573 55.803 0.088 0.000 0.911 357 Q CB 0.788 29.566 28.738 0.067 0.000 1.032 357 Q HN 0.239 nan 8.270 nan 0.000 0.510 358 T N 0.093 114.707 114.554 0.100 0.000 2.864 358 T HA 0.632 5.008 4.350 0.044 0.000 0.299 358 T C -1.175 173.589 174.700 0.106 0.000 1.166 358 T CA -0.606 61.538 62.100 0.073 0.000 1.007 358 T CB 2.065 70.952 68.868 0.032 0.000 1.219 358 T HN 0.124 nan 8.240 nan 0.000 0.506 359 A N 1.455 124.319 122.820 0.073 0.000 2.354 359 A HA 0.641 4.988 4.320 0.044 0.000 0.269 359 A C 0.571 178.153 177.584 -0.005 0.000 1.109 359 A CA -0.568 51.519 52.037 0.084 0.000 0.800 359 A CB -0.111 18.927 19.000 0.064 0.000 1.045 359 A HN 0.959 nan 8.150 nan 0.000 0.489 360 V N 1.836 121.719 119.914 -0.051 0.000 2.775 360 V HA 0.545 4.692 4.120 0.044 0.000 0.299 360 V C 0.726 176.787 176.094 -0.055 0.000 1.062 360 V CA -0.201 62.010 62.300 -0.148 0.000 1.063 360 V CB 0.501 32.143 31.823 -0.301 0.000 0.994 360 V HN 1.255 nan 8.190 nan 0.000 0.483 361 S N 2.823 118.486 115.700 -0.063 0.000 2.587 361 S HA 0.089 4.585 4.470 0.044 0.000 0.260 361 S C 1.542 176.128 174.600 -0.023 0.000 1.353 361 S CA 0.158 58.336 58.200 -0.036 0.000 0.995 361 S CB 0.815 63.990 63.200 -0.040 0.000 0.912 361 S HN 1.824 nan 8.310 nan 0.000 0.568 362 S N 0.755 116.445 115.700 -0.016 0.000 2.383 362 S HA -0.196 4.300 4.470 0.044 0.000 0.229 362 S C 1.382 175.973 174.600 -0.015 0.000 1.030 362 S CA 1.395 59.588 58.200 -0.012 0.000 1.002 362 S CB -0.868 62.323 63.200 -0.016 0.000 0.829 362 S HN 0.803 nan 8.310 nan 0.000 0.467 363 E N 1.235 121.422 120.200 -0.022 0.000 2.047 363 E HA 0.004 4.380 4.350 0.044 0.000 0.191 363 E C 2.213 178.799 176.600 -0.024 0.000 0.987 363 E CA 1.098 57.484 56.400 -0.023 0.000 0.799 363 E CB -0.632 29.053 29.700 -0.026 0.000 0.752 363 E HN 0.403 nan 8.360 nan 0.000 0.449 364 V N 0.840 120.733 119.914 -0.035 0.000 2.343 364 V HA -0.262 3.884 4.120 0.044 0.000 0.247 364 V C 2.108 178.190 176.094 -0.020 0.000 1.051 364 V CA 2.171 64.446 62.300 -0.043 0.000 1.036 364 V CB -0.782 30.991 31.823 -0.084 0.000 0.654 364 V HN 0.352 nan 8.190 nan 0.000 0.451 365 T N -0.484 114.066 114.554 -0.007 0.000 2.746 365 T HA -0.256 4.120 4.350 0.044 0.000 0.267 365 T C 1.951 176.661 174.700 0.016 0.000 1.039 365 T CA 1.846 63.958 62.100 0.021 0.000 1.142 365 T CB -0.199 68.686 68.868 0.029 0.000 0.866 365 T HN 0.440 nan 8.240 nan 0.000 0.444 366 K N 0.995 121.398 120.400 0.005 0.000 2.032 366 K HA -0.064 4.282 4.320 0.044 0.000 0.209 366 K C 2.531 179.133 176.600 0.004 0.000 1.048 366 K CA 1.289 57.578 56.287 0.003 0.000 0.927 366 K CB -0.332 32.166 32.500 -0.004 0.000 0.712 366 K HN 0.284 nan 8.250 nan 0.000 0.441 367 A N 1.144 123.963 122.820 -0.001 0.000 1.902 367 A HA -0.154 4.192 4.320 0.044 0.000 0.217 367 A C 2.033 179.620 177.584 0.005 0.000 1.181 367 A CA 1.338 53.374 52.037 -0.002 0.000 0.623 367 A CB -0.596 18.398 19.000 -0.010 0.000 0.818 367 A HN 0.386 nan 8.150 nan 0.000 0.443 368 L N -0.230 121.000 121.223 0.012 0.000 2.027 368 L HA -0.030 4.336 4.340 0.044 0.000 0.206 368 L C 2.679 179.564 176.870 0.024 0.000 1.074 368 L CA 2.191 57.046 54.840 0.024 0.000 0.745 368 L CB -0.872 41.215 42.059 0.046 0.000 0.898 368 L HN 0.337 nan 8.230 nan 0.000 0.433 369 A N -1.458 121.377 122.820 0.024 0.000 1.908 369 A HA -0.204 4.142 4.320 0.044 0.000 0.218 369 A C 2.398 179.992 177.584 0.016 0.000 1.181 369 A CA 2.079 54.129 52.037 0.021 0.000 0.627 369 A CB -0.992 18.020 19.000 0.021 0.000 0.818 369 A HN 0.535 nan 8.150 nan 0.000 0.445 370 S N -0.632 115.075 115.700 0.012 0.000 2.368 370 S HA -0.136 4.361 4.470 0.044 0.000 0.225 370 S C 1.877 176.484 174.600 0.010 0.000 1.030 370 S CA 1.430 59.635 58.200 0.010 0.000 0.999 370 S CB -0.436 62.767 63.200 0.006 0.000 0.844 370 S HN 0.506 nan 8.310 nan 0.000 0.459 371 L N 1.912 123.142 121.223 0.010 0.000 2.017 371 L HA -0.040 4.327 4.340 0.044 0.000 0.208 371 L C 2.183 179.062 176.870 0.014 0.000 1.073 371 L CA 1.639 56.485 54.840 0.010 0.000 0.745 371 L CB -0.768 41.297 42.059 0.010 0.000 0.894 371 L HN 0.129 nan 8.230 nan 0.000 0.432 372 V N -0.140 119.784 119.914 0.016 0.000 2.295 372 V HA -0.276 3.870 4.120 0.044 0.000 0.246 372 V C 2.323 178.429 176.094 0.019 0.000 1.049 372 V CA 1.957 64.267 62.300 0.017 0.000 1.024 372 V CB -0.802 31.030 31.823 0.015 0.000 0.648 372 V HN 0.450 nan 8.190 nan 0.000 0.447 373 D N -0.530 119.881 120.400 0.018 0.000 2.097 373 D HA -0.197 4.469 4.640 0.044 0.000 0.195 373 D C 2.204 178.516 176.300 0.020 0.000 0.989 373 D CA 1.583 55.594 54.000 0.020 0.000 0.827 373 D CB -0.202 40.609 40.800 0.017 0.000 0.966 373 D HN 0.457 nan 8.370 nan 0.000 0.456 374 Q N 0.389 120.199 119.800 0.016 0.000 2.084 374 Q HA -0.100 4.267 4.340 0.044 0.000 0.202 374 Q C 1.938 177.948 176.000 0.017 0.000 0.978 374 Q CA 1.914 57.726 55.803 0.015 0.000 0.844 374 Q CB -0.587 28.157 28.738 0.010 0.000 0.898 374 Q HN 0.132 nan 8.270 nan 0.000 0.426 375 T N 0.333 114.898 114.554 0.018 0.000 2.746 375 T HA -0.136 4.241 4.350 0.044 0.000 0.267 375 T C 1.724 176.443 174.700 0.031 0.000 1.039 375 T CA 1.454 63.567 62.100 0.022 0.000 1.142 375 T CB -0.633 68.249 68.868 0.023 0.000 0.866 375 T HN 0.480 nan 8.240 nan 0.000 0.444 376 A N 1.242 124.083 122.820 0.035 0.000 1.902 376 A HA -0.109 4.237 4.320 0.044 0.000 0.217 376 A C 2.186 179.800 177.584 0.051 0.000 1.181 376 A CA 1.989 54.055 52.037 0.048 0.000 0.623 376 A CB -0.614 18.412 19.000 0.043 0.000 0.818 376 A HN 0.531 nan 8.150 nan 0.000 0.443 377 E N -0.474 119.748 120.200 0.037 0.000 2.077 377 E HA -0.134 4.243 4.350 0.044 0.000 0.193 377 E C 1.997 178.617 176.600 0.033 0.000 0.989 377 E CA 1.957 58.378 56.400 0.035 0.000 0.800 377 E CB -0.361 29.354 29.700 0.025 0.000 0.746 377 E HN 0.522 nan 8.360 nan 0.000 0.452 378 T N 0.169 114.737 114.554 0.023 0.000 2.708 378 T HA -0.165 4.211 4.350 0.044 0.000 0.266 378 T C 1.784 176.488 174.700 0.005 0.000 1.037 378 T CA 1.679 63.785 62.100 0.011 0.000 1.146 378 T CB -0.261 68.609 68.868 0.004 0.000 0.865 378 T HN 0.039 nan 8.240 nan 0.000 0.435 379 K N 1.357 121.769 120.400 0.020 0.000 2.057 379 K HA 0.047 4.394 4.320 0.044 0.000 0.206 379 K C 2.345 178.989 176.600 0.073 0.000 1.050 379 K CA 1.165 57.458 56.287 0.010 0.000 0.935 379 K CB -0.244 32.293 32.500 0.061 0.000 0.715 379 K HN 0.189 nan 8.250 nan 0.000 0.439 380 R N 0.333 120.919 120.500 0.143 0.000 2.091 380 R HA -0.185 4.181 4.340 0.044 0.000 0.238 380 R C 1.986 178.370 176.300 0.140 0.000 1.136 380 R CA 2.062 58.280 56.100 0.197 0.000 0.959 380 R CB -0.523 29.848 30.300 0.119 0.000 0.856 380 R HN 0.298 nan 8.270 nan 0.000 0.437 381 N N 0.116 118.856 118.700 0.067 0.000 2.104 381 N HA -0.223 4.544 4.740 0.044 0.000 0.190 381 N C 1.851 177.372 175.510 0.018 0.000 1.024 381 N CA 1.768 54.841 53.050 0.039 0.000 0.853 381 N CB -0.165 38.333 38.487 0.018 0.000 1.008 381 N HN 0.206 nan 8.380 nan 0.000 0.424 382 M N -0.331 119.248 119.600 -0.035 0.000 2.080 382 M HA -0.202 4.304 4.480 0.044 0.000 0.260 382 M C 1.256 177.499 176.300 -0.095 0.000 1.068 382 M CA 1.683 56.916 55.300 -0.112 0.000 1.109 382 M CB -0.945 31.518 32.600 -0.227 0.000 1.342 382 M HN 0.330 nan 8.290 nan 0.000 0.405 383 Y N 0.409 120.717 120.300 0.012 0.000 2.181 383 Y HA -0.279 4.298 4.550 0.045 0.000 0.288 383 Y C 2.521 178.427 175.900 0.009 0.000 1.146 383 Y CA 1.779 59.886 58.100 0.012 0.000 1.164 383 Y CB -0.445 38.023 38.460 0.013 0.000 0.982 383 Y HN 0.373 nan 8.280 nan 0.000 0.515 384 E N 0.488 120.786 120.200 0.163 0.000 2.077 384 E HA -0.213 4.164 4.350 0.044 0.000 0.193 384 E C 2.253 178.889 176.600 0.061 0.000 0.989 384 E CA 1.783 58.239 56.400 0.092 0.000 0.800 384 E CB -0.254 29.486 29.700 0.067 0.000 0.746 384 E HN 0.370 nan 8.360 nan 0.000 0.452 385 S N -0.418 115.307 115.700 0.043 0.000 2.423 385 S HA -0.090 4.406 4.470 0.044 0.000 0.231 385 S C 1.668 176.283 174.600 0.025 0.000 1.014 385 S CA 0.740 58.954 58.200 0.022 0.000 0.965 385 S CB -0.155 63.048 63.200 0.004 0.000 0.785 385 S HN 0.097 nan 8.310 nan 0.000 0.495 386 K N 0.866 121.289 120.400 0.038 0.000 2.426 386 K HA 0.210 4.556 4.320 0.044 0.000 0.193 386 K C 1.281 177.914 176.600 0.056 0.000 1.028 386 K CA 0.631 56.944 56.287 0.043 0.000 1.047 386 K CB -0.384 32.146 32.500 0.051 0.000 0.821 386 K HN 0.623 nan 8.250 nan 0.000 0.513 387 G N 2.382 111.218 108.800 0.061 0.000 2.198 387 G HA2 -0.261 3.726 3.960 0.044 0.000 0.257 387 G HA3 -0.261 3.726 3.960 0.044 0.000 0.257 387 G C 0.085 175.020 174.900 0.058 0.000 1.042 387 G CA 0.592 45.722 45.100 0.051 0.000 0.791 387 G HN 0.297 nan 8.290 nan 0.000 0.502 388 S N -0.193 115.562 115.700 0.091 0.000 2.549 388 S HA 0.433 4.929 4.470 0.044 0.000 0.286 388 S C 1.980 176.593 174.600 0.022 0.000 1.314 388 S CA 0.858 59.104 58.200 0.076 0.000 1.062 388 S CB 0.688 63.963 63.200 0.126 0.000 0.865 388 S HN 1.614 nan 8.310 nan 0.000 0.498 389 S N 4.303 120.005 115.700 0.002 0.000 2.481 389 S HA -0.003 4.493 4.470 0.044 0.000 0.231 389 S C 1.887 176.465 174.600 -0.036 0.000 0.996 389 S CA 0.568 58.760 58.200 -0.013 0.000 0.942 389 S CB -0.561 62.633 63.200 -0.011 0.000 0.768 389 S HN 0.939 nan 8.310 nan 0.000 0.520 390 A N 1.978 124.757 122.820 -0.069 0.000 2.070 390 A HA 0.065 4.412 4.320 0.044 0.000 0.220 390 A C 2.385 179.919 177.584 -0.083 0.000 1.159 390 A CA 1.371 53.344 52.037 -0.108 0.000 0.656 390 A CB -1.109 17.760 19.000 -0.217 0.000 0.800 390 A HN 1.084 nan 8.150 nan 0.000 0.453 391 V N -3.255 116.629 119.914 -0.050 0.000 2.626 391 V HA 0.050 4.196 4.120 0.044 0.000 0.252 391 V C 2.037 178.118 176.094 -0.022 0.000 1.067 391 V CA 1.837 64.124 62.300 -0.022 0.000 1.081 391 V CB -0.918 30.910 31.823 0.010 0.000 0.686 391 V HN 0.500 nan 8.190 nan 0.000 0.468 392 A N -0.407 122.397 122.820 -0.026 0.000 2.308 392 A HA 0.236 4.582 4.320 0.044 0.000 0.217 392 A C 0.814 178.376 177.584 -0.036 0.000 1.216 392 A CA 0.385 52.407 52.037 -0.025 0.000 0.864 392 A CB -0.287 18.702 19.000 -0.019 0.000 0.902 392 A HN 0.554 nan 8.150 nan 0.000 0.499 393 D N -0.260 120.112 120.400 -0.046 0.000 2.349 393 D HA 0.222 4.888 4.640 0.044 0.000 0.232 393 D C 0.283 176.540 176.300 -0.071 0.000 1.071 393 D CA -0.313 53.652 54.000 -0.059 0.000 0.832 393 D CB 1.382 42.146 40.800 -0.060 0.000 1.086 393 D HN 0.153 nan 8.370 nan 0.000 0.504 394 D N 1.719 122.067 120.400 -0.087 0.000 2.182 394 D HA -0.198 4.469 4.640 0.044 0.000 0.201 394 D C 1.624 177.832 176.300 -0.153 0.000 0.986 394 D CA 1.719 55.655 54.000 -0.107 0.000 0.847 394 D CB 0.423 41.151 40.800 -0.121 0.000 0.942 394 D HN 0.325 nan 8.370 nan 0.000 0.467 395 S N -1.650 113.933 115.700 -0.195 0.000 2.562 395 S HA 0.069 4.565 4.470 0.044 0.000 0.221 395 S C 0.707 175.294 174.600 -0.023 0.000 0.975 395 S CA -0.118 57.917 58.200 -0.273 0.000 0.918 395 S CB 0.089 63.099 63.200 -0.316 0.000 0.772 395 S HN 0.081 nan 8.310 nan 0.000 0.531 396 K N 0.244 120.623 120.400 -0.034 0.000 2.306 396 K HA 0.617 4.964 4.320 0.044 0.000 0.236 396 K C -0.236 176.345 176.600 -0.032 0.000 1.013 396 K CA -1.012 55.262 56.287 -0.022 0.000 0.857 396 K CB 0.955 33.415 32.500 -0.067 0.000 1.214 396 K HN 0.038 nan 8.250 nan 0.000 0.449 397 L N 0.076 121.265 121.223 -0.057 0.000 3.865 397 L HA -0.278 4.088 4.340 0.044 0.000 0.408 397 L C -0.484 176.391 176.870 0.009 0.000 1.209 397 L CA 0.468 55.282 54.840 -0.044 0.000 0.940 397 L CB -1.447 40.581 42.059 -0.051 0.000 1.971 397 L HN 0.549 nan 8.230 nan 0.000 0.899 398 R N 0.543 121.059 120.500 0.027 0.000 2.297 398 R HA 0.406 4.772 4.340 0.044 0.000 0.308 398 R C -2.162 174.160 176.300 0.036 0.000 1.029 398 R CA -1.804 54.324 56.100 0.046 0.000 0.929 398 R CB 0.633 30.987 30.300 0.089 0.000 1.046 398 R HN -0.166 nan 8.270 nan 0.000 0.461 399 P HA -0.070 nan 4.420 nan 0.000 0.264 399 P C -0.767 176.543 177.300 0.016 0.000 1.183 399 P CA 0.148 63.263 63.100 0.025 0.000 0.763 399 P CB 0.569 32.283 31.700 0.024 0.000 0.807 400 V N 5.598 125.514 119.914 0.004 0.000 2.417 400 V HA 0.383 4.530 4.120 0.044 0.000 0.291 400 V C 0.228 176.320 176.094 -0.003 0.000 1.024 400 V CA -0.270 62.030 62.300 -0.000 0.000 0.861 400 V CB 1.140 32.954 31.823 -0.015 0.000 0.985 400 V HN 0.311 nan 8.190 nan 0.000 0.436 401 I N 5.400 125.977 120.570 0.012 0.000 2.466 401 I HA 0.646 4.842 4.170 0.044 0.000 0.289 401 I C -0.502 175.646 176.117 0.053 0.000 1.026 401 I CA -0.258 61.033 61.300 -0.015 0.000 1.078 401 I CB 1.874 39.869 38.000 -0.008 0.000 1.249 401 I HN 0.931 nan 8.210 nan 0.000 0.429 402 H N 3.701 122.748 119.070 -0.038 0.000 3.012 402 H HA 0.789 5.371 4.556 0.043 0.000 0.367 402 H C -0.510 174.809 175.328 -0.016 0.000 1.211 402 H CA -1.048 54.984 56.048 -0.027 0.000 1.139 402 H CB 0.997 30.737 29.762 -0.037 0.000 1.838 402 H HN 0.676 nan 8.280 nan 0.000 0.550 403 C N 1.316 120.723 119.300 0.177 0.000 2.619 403 C HA 0.559 5.046 4.460 0.044 0.000 0.073 403 C C 1.826 177.035 174.990 0.366 0.000 2.364 403 C CA -0.480 58.628 59.018 0.150 0.000 1.846 403 C CB 0.024 27.739 27.740 -0.042 0.000 2.824 403 C HN 0.917 nan 8.230 nan 0.000 0.336 404 R N 0.815 121.445 120.500 0.217 0.000 2.064 404 R HA 0.226 4.592 4.340 0.044 0.000 0.221 404 R C 2.178 178.662 176.300 0.307 0.000 1.136 404 R CA 1.331 57.584 56.100 0.254 0.000 0.980 404 R CB -0.521 29.854 30.300 0.124 0.000 0.876 404 R HN 0.738 nan 8.270 nan 0.000 0.437 405 A N -0.114 122.835 122.820 0.215 0.000 2.115 405 A HA 0.270 4.616 4.320 0.044 0.000 0.211 405 A C 1.296 178.947 177.584 0.112 0.000 1.169 405 A CA 0.677 52.845 52.037 0.218 0.000 0.787 405 A CB 0.197 19.156 19.000 -0.068 0.000 0.858 405 A HN 0.448 nan 8.150 nan 0.000 0.474 406 G N -0.735 108.114 108.800 0.082 0.000 2.198 406 G HA2 -0.174 3.812 3.960 0.044 0.000 0.257 406 G HA3 -0.174 3.812 3.960 0.044 0.000 0.257 406 G C 0.746 175.662 174.900 0.028 0.000 1.042 406 G CA 0.904 46.042 45.100 0.065 0.000 0.791 406 G HN 1.683 nan 8.290 nan 0.000 0.502 407 V N -4.611 115.302 119.914 -0.002 0.000 3.426 407 V HA 0.691 4.837 4.120 0.044 0.000 0.279 407 V C 1.575 177.655 176.094 -0.024 0.000 1.544 407 V CA 1.378 63.670 62.300 -0.013 0.000 1.017 407 V CB 0.046 31.853 31.823 -0.028 0.000 0.821 407 V HN 0.935 nan 8.190 nan 0.000 0.432 408 G N 0.899 109.675 108.800 -0.039 0.000 2.529 408 G HA2 0.162 4.149 3.960 0.044 0.000 0.220 408 G HA3 0.162 4.149 3.960 0.044 0.000 0.220 408 G C 1.295 176.180 174.900 -0.026 0.000 1.976 408 G CA 0.282 45.359 45.100 -0.037 0.000 0.789 408 G HN 0.260 nan 8.290 nan 0.000 0.695 409 R N 0.015 120.475 120.500 -0.066 0.000 2.117 409 R HA -0.073 4.293 4.340 0.044 0.000 0.243 409 R C 2.758 179.033 176.300 -0.043 0.000 1.143 409 R CA 1.939 57.989 56.100 -0.082 0.000 0.968 409 R CB -0.748 29.332 30.300 -0.365 0.000 0.863 409 R HN 0.325 nan 8.270 nan 0.000 0.444 410 T N 0.649 115.175 114.554 -0.046 0.000 2.684 410 T HA -0.181 4.195 4.350 0.044 0.000 0.267 410 T C 1.916 176.620 174.700 0.007 0.000 1.036 410 T CA 1.604 63.696 62.100 -0.014 0.000 1.148 410 T CB -0.250 68.621 68.868 0.006 0.000 0.863 410 T HN 0.441 nan 8.240 nan 0.000 0.436 411 A N 0.824 123.649 122.820 0.009 0.000 1.930 411 A HA -0.103 4.243 4.320 0.044 0.000 0.217 411 A C 2.245 179.844 177.584 0.025 0.000 1.175 411 A CA 1.725 53.772 52.037 0.018 0.000 0.627 411 A CB -0.673 18.336 19.000 0.015 0.000 0.815 411 A HN 0.575 nan 8.150 nan 0.000 0.443 412 Q N -0.836 118.982 119.800 0.030 0.000 2.084 412 Q HA -0.193 4.174 4.340 0.044 0.000 0.202 412 Q C 1.979 178.006 176.000 0.046 0.000 0.978 412 Q CA 1.783 57.612 55.803 0.044 0.000 0.844 412 Q CB -0.240 28.537 28.738 0.066 0.000 0.898 412 Q HN 0.531 nan 8.270 nan 0.000 0.426 413 L N 0.599 121.850 121.223 0.047 0.000 2.027 413 L HA -0.127 4.239 4.340 0.044 0.000 0.206 413 L C 2.034 178.924 176.870 0.032 0.000 1.074 413 L CA 1.578 56.444 54.840 0.044 0.000 0.745 413 L CB -0.440 41.644 42.059 0.042 0.000 0.898 413 L HN 0.330 nan 8.230 nan 0.000 0.433 414 I N -0.486 120.100 120.570 0.027 0.000 2.208 414 I HA -0.243 3.953 4.170 0.044 0.000 0.245 414 I C 2.468 178.602 176.117 0.027 0.000 1.097 414 I CA 1.336 62.651 61.300 0.026 0.000 1.363 414 I CB -1.109 36.906 38.000 0.026 0.000 1.051 414 I HN 0.435 nan 8.210 nan 0.000 0.413 415 G N 0.486 109.302 108.800 0.028 0.000 2.440 415 G HA2 -0.258 3.728 3.960 0.044 0.000 0.218 415 G HA3 -0.258 3.728 3.960 0.044 0.000 0.218 415 G C 1.855 176.771 174.900 0.027 0.000 1.154 415 G CA 0.858 45.974 45.100 0.028 0.000 0.767 415 G HN 0.500 nan 8.290 nan 0.000 0.552 416 A N 0.456 123.293 122.820 0.028 0.000 1.930 416 A HA 0.074 4.420 4.320 0.044 0.000 0.217 416 A C 2.464 180.061 177.584 0.022 0.000 1.175 416 A CA 1.746 53.797 52.037 0.024 0.000 0.627 416 A CB -0.330 18.686 19.000 0.027 0.000 0.815 416 A HN 0.392 nan 8.150 nan 0.000 0.443 417 M N -0.348 119.266 119.600 0.023 0.000 2.117 417 M HA -0.180 4.326 4.480 0.044 0.000 0.262 417 M C 2.523 178.835 176.300 0.021 0.000 1.065 417 M CA 1.732 57.045 55.300 0.022 0.000 1.114 417 M CB -0.725 31.889 32.600 0.022 0.000 1.361 417 M HN 0.800 nan 8.290 nan 0.000 0.408 418 C N 0.300 119.613 119.300 0.022 0.000 2.435 418 C HA -0.060 4.427 4.460 0.044 0.000 0.279 418 C C 2.454 177.456 174.990 0.020 0.000 1.321 418 C CA 0.385 59.415 59.018 0.021 0.000 1.752 418 C CB -0.989 26.765 27.740 0.022 0.000 1.959 418 C HN 0.532 nan 8.230 nan 0.000 0.500 419 M N 1.456 121.068 119.600 0.020 0.000 2.476 419 M HA -0.020 4.486 4.480 0.044 0.000 0.262 419 M C 1.438 177.747 176.300 0.015 0.000 1.079 419 M CA 0.983 56.294 55.300 0.019 0.000 1.104 419 M CB -0.633 31.979 32.600 0.019 0.000 1.409 419 M HN 0.436 nan 8.290 nan 0.000 0.467 420 N N 0.605 119.314 118.700 0.015 0.000 2.494 420 N HA -0.046 4.720 4.740 0.044 0.000 0.182 420 N C 0.094 175.612 175.510 0.013 0.000 1.076 420 N CA 0.637 53.695 53.050 0.013 0.000 0.908 420 N CB -0.090 38.405 38.487 0.013 0.000 0.967 420 N HN 0.228 nan 8.380 nan 0.000 0.449 421 D N 0.001 120.410 120.400 0.014 0.000 2.316 421 D HA 0.040 4.706 4.640 0.044 0.000 0.245 421 D C 0.991 177.299 176.300 0.013 0.000 1.171 421 D CA -0.045 53.963 54.000 0.014 0.000 0.856 421 D CB 0.873 41.682 40.800 0.015 0.000 1.090 421 D HN 0.114 nan 8.370 nan 0.000 0.476 422 S N 4.010 119.716 115.700 0.011 0.000 2.465 422 S HA -0.195 4.302 4.470 0.044 0.000 0.241 422 S C 1.457 176.063 174.600 0.010 0.000 1.000 422 S CA 0.764 58.970 58.200 0.010 0.000 0.964 422 S CB -0.073 63.133 63.200 0.009 0.000 0.763 422 S HN 0.543 nan 8.310 nan 0.000 0.512 423 R N 1.018 121.524 120.500 0.010 0.000 2.297 423 R HA 0.258 4.624 4.340 0.044 0.000 0.197 423 R C 0.398 176.704 176.300 0.010 0.000 0.943 423 R CA 0.365 56.470 56.100 0.009 0.000 1.038 423 R CB -0.142 30.163 30.300 0.008 0.000 0.957 423 R HN 0.340 nan 8.270 nan 0.000 0.484 424 N N 0.562 119.270 118.700 0.012 0.000 2.320 424 N HA 0.073 4.840 4.740 0.044 0.000 0.237 424 N C -0.709 174.810 175.510 0.015 0.000 1.129 424 N CA 0.095 53.153 53.050 0.014 0.000 0.854 424 N CB 0.795 39.291 38.487 0.016 0.000 1.083 424 N HN -0.048 nan 8.380 nan 0.000 0.504 425 S N 1.549 117.258 115.700 0.014 0.000 2.558 425 S HA -0.034 4.462 4.470 0.044 0.000 0.293 425 S C 0.915 175.525 174.600 0.016 0.000 1.292 425 S CA 0.149 58.358 58.200 0.016 0.000 1.063 425 S CB 0.625 63.833 63.200 0.013 0.000 0.831 425 S HN 0.273 nan 8.310 nan 0.000 0.499 426 Q N -1.614 118.198 119.800 0.020 0.000 2.324 426 Q HA -0.217 4.149 4.340 0.044 0.000 0.200 426 Q C -0.267 175.743 176.000 0.017 0.000 0.645 426 Q CA 0.540 56.354 55.803 0.018 0.000 1.377 426 Q CB -1.755 26.991 28.738 0.012 0.000 1.486 426 Q HN 0.680 nan 8.270 nan 0.000 0.796 427 L N 2.388 123.622 121.223 0.019 0.000 2.418 427 L HA 0.244 4.610 4.340 0.044 0.000 0.274 427 L C 0.760 177.644 176.870 0.024 0.000 1.135 427 L CA 0.600 55.452 54.840 0.018 0.000 0.870 427 L CB 0.789 42.859 42.059 0.018 0.000 1.154 427 L HN 0.250 nan 8.230 nan 0.000 0.462 428 S N 3.393 119.106 115.700 0.021 0.000 2.632 428 S HA 0.282 4.779 4.470 0.044 0.000 0.267 428 S C 1.246 175.864 174.600 0.029 0.000 1.276 428 S CA -0.432 57.782 58.200 0.025 0.000 0.998 428 S CB 1.350 64.558 63.200 0.012 0.000 0.953 428 S HN 0.463 nan 8.310 nan 0.000 0.547 429 V N 1.267 121.204 119.914 0.039 0.000 2.343 429 V HA -0.155 3.991 4.120 0.044 0.000 0.247 429 V C 2.769 178.879 176.094 0.028 0.000 1.051 429 V CA 2.290 64.613 62.300 0.039 0.000 1.036 429 V CB -1.309 30.546 31.823 0.053 0.000 0.654 429 V HN 1.056 nan 8.190 nan 0.000 0.451 430 E N 0.184 120.396 120.200 0.020 0.000 2.070 430 E HA -0.303 4.074 4.350 0.044 0.000 0.197 430 E C 1.907 178.516 176.600 0.014 0.000 1.004 430 E CA 1.835 58.244 56.400 0.014 0.000 0.805 430 E CB -0.130 29.574 29.700 0.007 0.000 0.744 430 E HN 0.600 nan 8.360 nan 0.000 0.451 431 D N 0.102 120.511 120.400 0.014 0.000 2.092 431 D HA -0.196 4.470 4.640 0.044 0.000 0.193 431 D C 2.132 178.442 176.300 0.017 0.000 0.994 431 D CA 1.422 55.430 54.000 0.014 0.000 0.828 431 D CB -0.272 40.536 40.800 0.013 0.000 0.963 431 D HN 0.331 nan 8.370 nan 0.000 0.450 432 M N 0.182 119.794 119.600 0.021 0.000 2.065 432 M HA -0.159 4.347 4.480 0.044 0.000 0.259 432 M C 2.410 178.724 176.300 0.023 0.000 1.069 432 M CA 1.133 56.447 55.300 0.023 0.000 1.110 432 M CB -0.245 32.371 32.600 0.026 0.000 1.328 432 M HN -0.102 nan 8.290 nan 0.000 0.405 433 V N 0.083 120.011 119.914 0.023 0.000 2.453 433 V HA -0.194 3.953 4.120 0.044 0.000 0.247 433 V C 2.517 178.625 176.094 0.022 0.000 1.048 433 V CA 1.930 64.243 62.300 0.023 0.000 1.049 433 V CB -0.975 30.861 31.823 0.022 0.000 0.672 433 V HN 0.597 nan 8.190 nan 0.000 0.457 434 S N 0.146 115.858 115.700 0.020 0.000 2.382 434 S HA -0.309 4.188 4.470 0.044 0.000 0.228 434 S C 1.915 176.527 174.600 0.020 0.000 1.027 434 S CA 1.644 59.855 58.200 0.019 0.000 0.991 434 S CB -0.491 62.718 63.200 0.014 0.000 0.823 434 S HN 0.679 nan 8.310 nan 0.000 0.469 435 Q N 0.558 120.369 119.800 0.019 0.000 2.046 435 Q HA 0.067 4.433 4.340 0.044 0.000 0.200 435 Q C 2.413 178.429 176.000 0.026 0.000 0.975 435 Q CA 1.590 57.405 55.803 0.020 0.000 0.836 435 Q CB -0.348 28.401 28.738 0.019 0.000 0.896 435 Q HN 0.587 nan 8.270 nan 0.000 0.428 436 M N -0.080 119.536 119.600 0.028 0.000 2.159 436 M HA -0.188 4.318 4.480 0.044 0.000 0.263 436 M C 2.113 178.436 176.300 0.038 0.000 1.063 436 M CA 1.541 56.861 55.300 0.033 0.000 1.110 436 M CB -0.193 32.425 32.600 0.030 0.000 1.374 436 M HN 0.124 nan 8.290 nan 0.000 0.411 437 R N -0.502 120.020 120.500 0.037 0.000 2.073 437 R HA -0.060 4.306 4.340 0.044 0.000 0.229 437 R C 2.110 178.443 176.300 0.055 0.000 1.120 437 R CA 1.150 57.279 56.100 0.048 0.000 0.967 437 R CB -0.475 29.850 30.300 0.041 0.000 0.862 437 R HN 0.218 nan 8.270 nan 0.000 0.436 438 V N 1.209 121.143 119.914 0.035 0.000 2.626 438 V HA -0.203 3.943 4.120 0.044 0.000 0.252 438 V C 1.799 177.898 176.094 0.009 0.000 1.067 438 V CA 1.656 63.967 62.300 0.017 0.000 1.081 438 V CB -0.334 31.493 31.823 0.006 0.000 0.686 438 V HN 0.375 nan 8.190 nan 0.000 0.468 439 Q N -1.294 118.522 119.800 0.026 0.000 2.356 439 Q HA 0.123 4.489 4.340 0.044 0.000 0.205 439 Q C 2.038 178.066 176.000 0.045 0.000 0.901 439 Q CA 0.301 56.122 55.803 0.030 0.000 0.938 439 Q CB 0.540 29.301 28.738 0.039 0.000 1.081 439 Q HN 0.598 nan 8.270 nan 0.000 0.517 440 R N 0.065 120.604 120.500 0.065 0.000 3.901 440 R HA 0.083 4.449 4.340 0.044 0.000 0.145 440 R C -0.786 175.618 176.300 0.174 0.000 1.166 440 R CA 0.990 57.144 56.100 0.091 0.000 1.031 440 R CB 0.709 31.047 30.300 0.065 0.000 1.380 440 R HN 0.239 nan 8.270 nan 0.000 0.464 441 N N -2.416 116.375 118.700 0.153 0.000 3.185 441 N HA 0.168 4.934 4.740 0.044 0.000 0.238 441 N C 0.015 175.591 175.510 0.110 0.000 1.451 441 N CA -0.280 52.892 53.050 0.203 0.000 0.888 441 N CB 0.558 39.120 38.487 0.125 0.000 1.413 441 N HN 0.124 nan 8.380 nan 0.000 0.511 442 G N -0.660 108.199 108.800 0.099 0.000 2.776 442 G HA2 0.011 3.997 3.960 0.044 0.000 0.209 442 G HA3 0.011 3.997 3.960 0.044 0.000 0.209 442 G C 0.446 175.359 174.900 0.022 0.000 1.145 442 G CA 0.481 45.616 45.100 0.058 0.000 0.791 442 G HN 0.563 nan 8.290 nan 0.000 0.530 443 I N 0.579 121.154 120.570 0.008 0.000 3.603 443 I HA 0.175 4.371 4.170 0.044 0.000 0.297 443 I C 0.935 177.048 176.117 -0.007 0.000 1.269 443 I CA -0.072 61.220 61.300 -0.013 0.000 1.361 443 I CB -0.741 37.236 38.000 -0.040 0.000 1.063 443 I HN 0.108 nan 8.210 nan 0.000 0.448 444 M N 1.910 121.516 119.600 0.010 0.000 2.290 444 M HA -0.031 4.475 4.480 0.044 0.000 0.356 444 M C 0.604 176.910 176.300 0.009 0.000 1.448 444 M CA 0.681 55.988 55.300 0.012 0.000 0.993 444 M CB -0.210 32.405 32.600 0.025 0.000 1.934 444 M HN -0.004 nan 8.290 nan 0.000 0.461 445 V N 3.426 123.344 119.914 0.006 0.000 5.534 445 V HA -0.256 3.891 4.120 0.044 0.000 0.325 445 V C 1.227 177.320 176.094 -0.002 0.000 0.622 445 V CA 1.060 63.364 62.300 0.007 0.000 1.198 445 V CB -1.939 29.893 31.823 0.015 0.000 1.407 445 V HN 1.047 nan 8.190 nan 0.000 0.477 446 Q N 1.968 121.759 119.800 -0.014 0.000 2.123 446 Q HA -0.003 4.364 4.340 0.044 0.000 0.199 446 Q C 0.949 176.935 176.000 -0.022 0.000 0.966 446 Q CA 1.385 57.170 55.803 -0.029 0.000 0.845 446 Q CB 0.360 29.066 28.738 -0.055 0.000 0.907 446 Q HN 0.806 nan 8.270 nan 0.000 0.439 447 K N 0.357 120.751 120.400 -0.011 0.000 2.259 447 K HA 0.155 4.501 4.320 0.044 0.000 0.249 447 K C -0.397 176.207 176.600 0.006 0.000 0.942 447 K CA -0.539 55.745 56.287 -0.004 0.000 0.816 447 K CB 1.570 34.070 32.500 -0.000 0.000 1.155 447 K HN -0.064 nan 8.250 nan 0.000 0.428 448 D N 1.942 122.346 120.400 0.006 0.000 2.182 448 D HA -0.155 4.511 4.640 0.044 0.000 0.201 448 D C 1.105 177.414 176.300 0.016 0.000 0.986 448 D CA 1.558 55.565 54.000 0.011 0.000 0.847 448 D CB 0.303 41.108 40.800 0.009 0.000 0.942 448 D HN 0.520 nan 8.370 nan 0.000 0.467 449 E N 0.682 120.892 120.200 0.017 0.000 2.118 449 E HA -0.173 4.203 4.350 0.044 0.000 0.195 449 E C 2.158 178.774 176.600 0.028 0.000 0.992 449 E CA 0.945 57.358 56.400 0.021 0.000 0.804 449 E CB -0.177 29.538 29.700 0.025 0.000 0.741 449 E HN 0.415 nan 8.360 nan 0.000 0.458 450 Q N -0.307 119.511 119.800 0.030 0.000 2.083 450 Q HA -0.061 4.305 4.340 0.044 0.000 0.198 450 Q C 2.126 178.145 176.000 0.031 0.000 0.969 450 Q CA 0.759 56.584 55.803 0.036 0.000 0.838 450 Q CB -0.128 28.631 28.738 0.035 0.000 0.900 450 Q HN 0.184 nan 8.270 nan 0.000 0.436 451 L N 1.386 122.624 121.223 0.025 0.000 2.083 451 L HA -0.201 4.165 4.340 0.044 0.000 0.209 451 L C 1.342 178.230 176.870 0.029 0.000 1.083 451 L CA 1.828 56.684 54.840 0.026 0.000 0.752 451 L CB -0.423 41.650 42.059 0.024 0.000 0.899 451 L HN 0.127 nan 8.230 nan 0.000 0.433 452 D N -0.860 119.555 120.400 0.025 0.000 2.133 452 D HA -0.189 4.477 4.640 0.044 0.000 0.195 452 D C 2.319 178.630 176.300 0.019 0.000 0.997 452 D CA 1.673 55.687 54.000 0.023 0.000 0.840 452 D CB -0.274 40.536 40.800 0.018 0.000 0.947 452 D HN 0.288 nan 8.370 nan 0.000 0.452 453 V N 0.903 120.829 119.914 0.020 0.000 2.358 453 V HA -0.187 3.959 4.120 0.044 0.000 0.246 453 V C 2.641 178.744 176.094 0.016 0.000 1.047 453 V CA 0.998 63.307 62.300 0.016 0.000 1.035 453 V CB -0.404 31.433 31.823 0.023 0.000 0.658 453 V HN 0.206 nan 8.190 nan 0.000 0.452 454 L N -0.658 120.580 121.223 0.025 0.000 2.046 454 L HA -0.194 4.172 4.340 0.044 0.000 0.208 454 L C 2.375 179.264 176.870 0.033 0.000 1.077 454 L CA 1.694 56.551 54.840 0.029 0.000 0.747 454 L CB -0.537 41.542 42.059 0.033 0.000 0.896 454 L HN 0.275 nan 8.230 nan 0.000 0.432 455 I N -0.074 120.520 120.570 0.039 0.000 2.226 455 I HA -0.324 3.872 4.170 0.044 0.000 0.245 455 I C 2.730 178.853 176.117 0.009 0.000 1.100 455 I CA 1.388 62.723 61.300 0.059 0.000 1.374 455 I CB -0.292 37.752 38.000 0.073 0.000 1.057 455 I HN 0.243 nan 8.210 nan 0.000 0.413 456 K N 1.327 121.719 120.400 -0.015 0.000 2.057 456 K HA -0.170 4.177 4.320 0.044 0.000 0.207 456 K C 2.186 178.744 176.600 -0.069 0.000 1.049 456 K CA 1.368 57.620 56.287 -0.057 0.000 0.931 456 K CB -0.075 32.403 32.500 -0.037 0.000 0.714 456 K HN 0.244 nan 8.250 nan 0.000 0.440 457 L N 0.450 121.653 121.223 -0.033 0.000 2.046 457 L HA -0.178 4.188 4.340 0.044 0.000 0.208 457 L C 2.652 179.504 176.870 -0.030 0.000 1.077 457 L CA 1.305 56.129 54.840 -0.026 0.000 0.747 457 L CB -0.569 41.488 42.059 -0.004 0.000 0.896 457 L HN 0.297 nan 8.230 nan 0.000 0.432 458 A N -0.143 122.672 122.820 -0.008 0.000 1.877 458 A HA -0.273 4.073 4.320 0.044 0.000 0.216 458 A C 2.252 179.809 177.584 -0.046 0.000 1.186 458 A CA 1.909 53.964 52.037 0.030 0.000 0.620 458 A CB -0.568 18.500 19.000 0.112 0.000 0.822 458 A HN 0.476 nan 8.150 nan 0.000 0.443 459 E N -0.506 119.541 120.200 -0.254 0.000 2.085 459 E HA -0.137 4.239 4.350 0.044 0.000 0.194 459 E C 1.979 178.354 176.600 -0.374 0.000 0.994 459 E CA 1.139 57.093 56.400 -0.744 0.000 0.801 459 E CB -0.480 28.688 29.700 -0.886 0.000 0.743 459 E HN 0.509 nan 8.360 nan 0.000 0.453 460 G N -0.024 108.655 108.800 -0.202 0.000 2.470 460 G HA2 -0.264 3.722 3.960 0.044 0.000 0.220 460 G HA3 -0.264 3.722 3.960 0.044 0.000 0.220 460 G C 1.317 176.175 174.900 -0.070 0.000 1.121 460 G CA 0.667 45.697 45.100 -0.116 0.000 0.766 460 G HN 0.312 nan 8.290 nan 0.000 0.553 461 Q N -0.906 118.865 119.800 -0.049 0.000 2.319 461 Q HA 0.268 4.634 4.340 0.044 0.000 0.209 461 Q C 1.598 177.612 176.000 0.023 0.000 0.884 461 Q CA 0.222 56.021 55.803 -0.006 0.000 0.938 461 Q CB 0.668 29.411 28.738 0.009 0.000 1.098 461 Q HN 0.436 nan 8.270 nan 0.000 0.517 462 G N 2.565 111.386 108.800 0.035 0.000 2.198 462 G HA2 -0.337 3.649 3.960 0.044 0.000 0.260 462 G HA3 -0.337 3.649 3.960 0.044 0.000 0.260 462 G C -0.013 174.993 174.900 0.178 0.000 1.025 462 G CA 0.460 45.640 45.100 0.135 0.000 0.769 462 G HN 0.285 nan 8.290 nan 0.000 0.507 463 R N 0.952 121.555 120.500 0.172 0.000 2.390 463 R HA 0.459 4.825 4.340 0.044 0.000 0.291 463 R C -1.886 174.527 176.300 0.189 0.000 1.070 463 R CA -1.551 54.633 56.100 0.139 0.000 1.014 463 R CB 0.900 31.258 30.300 0.096 0.000 1.007 463 R HN 0.136 nan 8.270 nan 0.000 0.466 464 P HA -0.001 nan 4.420 nan 0.000 0.271 464 P C 0.239 177.555 177.300 0.027 0.000 1.218 464 P CA 0.020 63.126 63.100 0.009 0.000 0.780 464 P CB 0.817 32.507 31.700 -0.017 0.000 0.901 465 L N 0.833 122.033 121.223 -0.038 0.000 2.127 465 L HA 0.117 4.483 4.340 0.044 0.000 0.203 465 L C 1.140 178.002 176.870 -0.013 0.000 1.080 465 L CA 0.929 55.771 54.840 0.003 0.000 0.768 465 L CB -0.300 41.752 42.059 -0.013 0.000 0.924 465 L HN 0.289 nan 8.230 nan 0.000 0.444 466 L N -0.391 120.805 121.223 -0.044 0.000 2.319 466 L HA 0.360 4.726 4.340 0.044 0.000 0.267 466 L C -0.593 176.260 176.870 -0.028 0.000 1.011 466 L CA -0.866 53.955 54.840 -0.032 0.000 0.818 466 L CB 1.495 43.529 42.059 -0.043 0.000 1.316 466 L HN -0.010 nan 8.230 nan 0.000 0.432 467 N N 0.886 119.576 118.700 -0.017 0.000 2.499 467 N HA 0.513 5.280 4.740 0.044 0.000 0.281 467 N C -0.583 174.916 175.510 -0.018 0.000 1.098 467 N CA 0.068 53.109 53.050 -0.015 0.000 0.979 467 N CB 1.470 39.952 38.487 -0.008 0.000 1.121 467 N HN 0.714 nan 8.380 nan 0.000 0.466 468 S N 0.000 115.689 115.700 -0.018 0.000 2.498 468 S HA 0.000 4.496 4.470 0.044 0.000 0.327 468 S CA 0.000 58.190 58.200 -0.018 0.000 1.107 468 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517