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 1ytn_1_A DATA FIRST_RESID 186 DATA SEQUENCE VSPYGPEARA ELSSRLTTLR NTLAPATNDP RYLQACGGEK LNRFRDIQCR DATA SEQUENCE RQTAVRADLN ANYIQVGNTR TIACQYPLQS QLESHFRMLA ENRTPVLAVL DATA SEQUENCE ASSSEIANQR FGMPDYFRQS GTYGSITVES KMTQQVGLGD GIMADMYTLT DATA SEQUENCE IREAGQKTIS VPVVHVGNWP DQTAVSSEVT KALASLVDQT AETKRNMYES DATA SEQUENCE KGSSAVADDS KLRPVIHCRA GVGRTAQLIG AMCMNDSRNS QLSVEDMVSQ DATA SEQUENCE MRVQRNGIMV QKDEQLDVLI KLAEGQGRPL LNS 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 186 V HA 0.000 nan 4.120 nan 0.000 0.244 186 V C 0.000 176.076 176.094 -0.030 0.000 1.182 186 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 186 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 187 S N 5.617 121.297 115.700 -0.033 0.000 2.474 187 S HA 0.616 5.086 4.470 0.000 0.000 0.321 187 S C -1.528 172.997 174.600 -0.125 0.000 1.080 187 S CA -1.449 56.730 58.200 -0.036 0.000 1.106 187 S CB 1.896 65.111 63.200 0.025 0.000 0.984 187 S HN 0.595 nan 8.310 nan 0.000 0.464 188 P HA -0.034 nan 4.420 nan 0.000 0.226 188 P C -0.471 176.396 177.300 -0.722 0.000 1.146 188 P CA 1.070 63.835 63.100 -0.558 0.000 0.773 188 P CB -0.051 31.153 31.700 -0.826 0.000 0.772 189 Y N -2.023 118.281 120.300 0.006 0.000 2.706 189 Y HA 0.447 4.997 4.550 -0.000 0.000 0.255 189 Y C 1.599 177.502 175.900 0.006 0.000 1.163 189 Y CA -0.816 57.288 58.100 0.006 0.000 1.174 189 Y CB -0.235 38.229 38.460 0.006 0.000 1.200 189 Y HN -0.172 nan 8.280 nan 0.000 0.544 190 G N 1.646 110.486 108.800 0.067 0.000 2.553 190 G HA2 0.156 4.117 3.960 0.000 0.000 0.278 190 G HA3 0.156 4.117 3.960 0.000 0.000 0.278 190 G C -1.224 173.701 174.900 0.042 0.000 1.349 190 G CA -0.977 44.155 45.100 0.054 0.000 1.037 190 G HN -0.015 nan 8.290 nan 0.000 0.508 191 P HA -0.070 nan 4.420 nan 0.000 0.216 191 P C 1.093 178.403 177.300 0.017 0.000 1.153 191 P CA 1.265 64.380 63.100 0.024 0.000 0.848 191 P CB 0.334 32.045 31.700 0.019 0.000 0.787 192 E N 0.571 120.776 120.200 0.009 0.000 2.017 192 E HA -0.119 4.231 4.350 0.000 0.000 0.193 192 E C 2.407 179.006 176.600 -0.002 0.000 0.997 192 E CA 1.714 58.115 56.400 0.002 0.000 0.804 192 E CB -1.267 28.430 29.700 -0.004 0.000 0.757 192 E HN 0.130 nan 8.360 nan 0.000 0.448 193 A N 1.063 123.876 122.820 -0.011 0.000 1.892 193 A HA -0.280 4.040 4.320 0.000 0.000 0.218 193 A C 2.086 179.669 177.584 -0.002 0.000 1.188 193 A CA 2.109 54.132 52.037 -0.023 0.000 0.631 193 A CB -0.606 18.358 19.000 -0.060 0.000 0.822 193 A HN 0.119 nan 8.150 nan 0.000 0.447 194 R N -0.636 119.875 120.500 0.018 0.000 2.148 194 R HA 0.003 4.343 4.340 0.000 0.000 0.227 194 R C 2.379 178.693 176.300 0.022 0.000 1.103 194 R CA 0.956 57.075 56.100 0.032 0.000 0.983 194 R CB -0.425 29.904 30.300 0.048 0.000 0.874 194 R HN 0.536 nan 8.270 nan 0.000 0.451 195 A N 1.148 123.977 122.820 0.015 0.000 1.898 195 A HA -0.202 4.118 4.320 0.000 0.000 0.216 195 A C 2.043 179.632 177.584 0.009 0.000 1.181 195 A CA 1.497 53.541 52.037 0.012 0.000 0.620 195 A CB -0.266 18.739 19.000 0.009 0.000 0.819 195 A HN 0.192 nan 8.150 nan 0.000 0.442 196 E N -0.166 120.037 120.200 0.005 0.000 2.077 196 E HA -0.156 4.194 4.350 0.000 0.000 0.193 196 E C 1.776 178.379 176.600 0.006 0.000 0.989 196 E CA 1.196 57.597 56.400 0.002 0.000 0.800 196 E CB -0.442 29.254 29.700 -0.005 0.000 0.746 196 E HN 0.400 nan 8.360 nan 0.000 0.452 197 L N 0.048 121.277 121.223 0.010 0.000 2.046 197 L HA -0.095 4.245 4.340 0.000 0.000 0.208 197 L C 2.274 179.155 176.870 0.018 0.000 1.077 197 L CA 1.926 56.776 54.840 0.016 0.000 0.747 197 L CB -0.862 41.212 42.059 0.025 0.000 0.896 197 L HN 0.045 nan 8.230 nan 0.000 0.432 198 S N -1.452 114.259 115.700 0.018 0.000 2.402 198 S HA -0.168 4.302 4.470 0.000 0.000 0.229 198 S C 2.113 176.722 174.600 0.014 0.000 1.021 198 S CA 1.193 59.403 58.200 0.017 0.000 0.974 198 S CB -0.302 62.908 63.200 0.017 0.000 0.800 198 S HN 0.652 nan 8.310 nan 0.000 0.484 199 S N 1.467 117.174 115.700 0.011 0.000 2.351 199 S HA -0.136 4.334 4.470 0.000 0.000 0.220 199 S C 2.017 176.624 174.600 0.010 0.000 1.035 199 S CA 1.133 59.338 58.200 0.009 0.000 1.031 199 S CB -0.232 62.973 63.200 0.007 0.000 0.928 199 S HN 0.487 nan 8.310 nan 0.000 0.433 200 R N 0.569 121.075 120.500 0.010 0.000 2.094 200 R HA -0.085 4.255 4.340 0.000 0.000 0.239 200 R C 2.464 178.772 176.300 0.014 0.000 1.137 200 R CA 1.762 57.869 56.100 0.011 0.000 0.943 200 R CB -0.975 29.331 30.300 0.011 0.000 0.850 200 R HN 0.418 nan 8.270 nan 0.000 0.433 201 L N 0.390 121.623 121.223 0.017 0.000 2.079 201 L HA -0.173 4.167 4.340 0.000 0.000 0.210 201 L C 2.461 179.342 176.870 0.019 0.000 1.081 201 L CA 1.385 56.237 54.840 0.020 0.000 0.752 201 L CB -0.662 41.411 42.059 0.022 0.000 0.896 201 L HN 0.298 nan 8.230 nan 0.000 0.433 202 T N -1.323 113.241 114.554 0.016 0.000 2.737 202 T HA -0.169 4.181 4.350 0.000 0.000 0.265 202 T C 1.879 176.588 174.700 0.014 0.000 1.038 202 T CA 1.882 63.990 62.100 0.014 0.000 1.144 202 T CB -0.274 68.601 68.868 0.011 0.000 0.866 202 T HN 0.334 nan 8.240 nan 0.000 0.434 203 T N 2.485 117.048 114.554 0.014 0.000 2.737 203 T HA -0.089 4.261 4.350 0.000 0.000 0.269 203 T C 1.850 176.560 174.700 0.018 0.000 1.040 203 T CA 0.885 62.993 62.100 0.014 0.000 1.142 203 T CB -0.448 68.427 68.868 0.012 0.000 0.861 203 T HN 0.094 nan 8.240 nan 0.000 0.456 204 L N 1.431 122.666 121.223 0.020 0.000 2.027 204 L HA 0.046 4.386 4.340 0.000 0.000 0.206 204 L C 2.511 179.400 176.870 0.032 0.000 1.074 204 L CA 1.800 56.656 54.840 0.026 0.000 0.745 204 L CB -0.657 41.417 42.059 0.025 0.000 0.898 204 L HN 0.085 nan 8.230 nan 0.000 0.433 205 R N -0.258 120.259 120.500 0.028 0.000 2.083 205 R HA -0.189 4.151 4.340 0.000 0.000 0.237 205 R C 2.014 178.330 176.300 0.026 0.000 1.137 205 R CA 1.984 58.101 56.100 0.028 0.000 0.951 205 R CB -0.480 29.831 30.300 0.018 0.000 0.851 205 R HN 0.442 nan 8.270 nan 0.000 0.434 206 N N -0.322 118.390 118.700 0.020 0.000 2.104 206 N HA -0.143 4.597 4.740 0.000 0.000 0.190 206 N C 1.653 177.178 175.510 0.026 0.000 1.024 206 N CA 2.121 55.181 53.050 0.017 0.000 0.853 206 N CB -0.837 37.658 38.487 0.013 0.000 1.008 206 N HN 0.286 nan 8.380 nan 0.000 0.424 207 T N 1.264 115.836 114.554 0.031 0.000 2.788 207 T HA 0.045 4.396 4.350 0.000 0.000 0.268 207 T C 1.789 176.526 174.700 0.062 0.000 1.044 207 T CA 0.662 62.785 62.100 0.038 0.000 1.139 207 T CB -0.085 68.801 68.868 0.031 0.000 0.867 207 T HN 0.155 nan 8.240 nan 0.000 0.454 208 L N 0.633 121.903 121.223 0.078 0.000 2.558 208 L HA 0.349 4.689 4.340 0.000 0.000 0.225 208 L C 1.269 178.242 176.870 0.171 0.000 1.128 208 L CA -0.580 54.347 54.840 0.144 0.000 0.868 208 L CB -0.474 41.673 42.059 0.147 0.000 1.006 208 L HN 0.084 nan 8.230 nan 0.000 0.454 209 A N 2.214 125.077 122.820 0.072 0.000 2.584 209 A HA 0.165 4.485 4.320 0.000 0.000 0.239 209 A C -2.005 175.579 177.584 -0.000 0.000 1.043 209 A CA -0.615 51.424 52.037 0.003 0.000 0.756 209 A CB -0.660 18.340 19.000 0.001 0.000 0.963 209 A HN 0.023 nan 8.150 nan 0.000 0.511 210 P HA 0.419 nan 4.420 nan 0.000 0.281 210 P C -0.199 177.084 177.300 -0.028 0.000 1.252 210 P CA 0.037 63.063 63.100 -0.124 0.000 0.778 210 P CB 1.364 32.806 31.700 -0.431 0.000 0.895 211 A N 3.410 126.256 122.820 0.042 0.000 2.246 211 A HA 0.531 4.851 4.320 0.000 0.000 0.291 211 A C 0.231 177.831 177.584 0.027 0.000 1.103 211 A CA -0.355 51.701 52.037 0.032 0.000 0.844 211 A CB -0.363 18.666 19.000 0.048 0.000 1.136 211 A HN 0.523 nan 8.150 nan 0.000 0.500 212 T N 1.339 115.904 114.554 0.019 0.000 2.870 212 T HA 0.220 4.570 4.350 0.000 0.000 0.300 212 T C 0.632 175.348 174.700 0.027 0.000 0.989 212 T CA 0.808 62.917 62.100 0.015 0.000 1.139 212 T CB -0.049 68.825 68.868 0.010 0.000 0.920 212 T HN 0.749 nan 8.240 nan 0.000 0.537 213 N N 1.111 119.829 118.700 0.029 0.000 2.693 213 N HA -0.182 4.558 4.740 0.000 0.000 0.249 213 N C -0.381 175.161 175.510 0.054 0.000 1.119 213 N CA 0.554 53.625 53.050 0.035 0.000 0.717 213 N CB -0.620 37.881 38.487 0.023 0.000 1.071 213 N HN 0.704 nan 8.380 nan 0.000 0.555 214 D N -0.282 120.169 120.400 0.085 0.000 2.583 214 D HA -0.051 4.589 4.640 0.000 0.000 0.232 214 D C -1.004 175.354 176.300 0.097 0.000 1.128 214 D CA -1.015 53.057 54.000 0.120 0.000 0.859 214 D CB 0.857 41.807 40.800 0.251 0.000 1.169 214 D HN 0.217 nan 8.370 nan 0.000 0.481 215 P HA -0.035 nan 4.420 nan 0.000 0.229 215 P C 0.959 178.233 177.300 -0.044 0.000 1.160 215 P CA 0.504 63.609 63.100 0.008 0.000 0.777 215 P CB 0.371 32.069 31.700 -0.003 0.000 0.814 216 R N -1.604 118.834 120.500 -0.102 0.000 2.235 216 R HA 0.035 4.376 4.340 0.000 0.000 0.213 216 R C 0.243 176.227 176.300 -0.526 0.000 1.059 216 R CA 0.699 56.598 56.100 -0.335 0.000 0.997 216 R CB -0.229 29.773 30.300 -0.498 0.000 0.884 216 R HN 0.291 nan 8.270 nan 0.000 0.462 217 Y N -0.419 119.880 120.300 -0.003 0.000 2.485 217 Y HA 0.238 4.788 4.550 0.000 0.000 0.345 217 Y C -0.186 175.708 175.900 -0.010 0.000 0.998 217 Y CA -1.654 56.442 58.100 -0.007 0.000 1.059 217 Y CB 1.155 39.611 38.460 -0.006 0.000 1.234 217 Y HN -0.176 nan 8.280 nan 0.000 0.461 218 L N 3.861 125.172 121.223 0.147 0.000 2.499 218 L HA 0.157 4.497 4.340 0.000 0.000 0.273 218 L C -0.554 176.355 176.870 0.065 0.000 1.195 218 L CA 0.102 54.984 54.840 0.070 0.000 0.882 218 L CB 0.185 42.268 42.059 0.039 0.000 1.133 218 L HN 0.515 nan 8.230 nan 0.000 0.483 219 Q N 4.173 123.996 119.800 0.038 0.000 2.266 219 Q HA 0.556 4.896 4.340 0.000 0.000 0.261 219 Q C -0.441 175.563 176.000 0.007 0.000 0.985 219 Q CA -0.602 55.216 55.803 0.025 0.000 0.873 219 Q CB 1.660 30.413 28.738 0.025 0.000 1.306 219 Q HN 0.837 nan 8.270 nan 0.000 0.447 220 A N 1.214 124.033 122.820 -0.002 0.000 2.492 220 A HA 0.206 4.526 4.320 0.000 0.000 0.254 220 A C -0.011 177.567 177.584 -0.008 0.000 1.091 220 A CA -0.252 51.777 52.037 -0.012 0.000 0.768 220 A CB 0.022 19.011 19.000 -0.018 0.000 1.028 220 A HN 0.764 nan 8.150 nan 0.000 0.498 221 C N 2.062 121.356 119.300 -0.010 0.000 2.364 221 C HA 0.662 5.122 4.460 0.000 0.000 0.356 221 C C 1.705 176.690 174.990 -0.008 0.000 1.201 221 C CA 0.969 59.982 59.018 -0.007 0.000 2.227 221 C CB 0.235 27.971 27.740 -0.007 0.000 2.387 221 C HN 1.996 nan 8.230 nan 0.000 0.546 222 G N 2.026 110.822 108.800 -0.006 0.000 2.220 222 G HA2 -0.049 3.911 3.960 0.000 0.000 0.269 222 G HA3 -0.049 3.911 3.960 0.000 0.000 0.269 222 G C 1.229 176.125 174.900 -0.006 0.000 0.977 222 G CA 1.324 46.421 45.100 -0.005 0.000 0.634 222 G HN 2.524 nan 8.290 nan 0.000 0.539 223 G N -0.660 108.136 108.800 -0.008 0.000 2.195 223 G HA2 -0.188 3.772 3.960 0.000 0.000 0.224 223 G HA3 -0.188 3.772 3.960 0.000 0.000 0.224 223 G C 0.146 175.039 174.900 -0.012 0.000 0.990 223 G CA 1.198 46.293 45.100 -0.008 0.000 0.639 223 G HN 1.336 nan 8.290 nan 0.000 0.514 224 E N 0.811 121.003 120.200 -0.014 0.000 2.418 224 E HA 0.413 4.763 4.350 0.000 0.000 0.261 224 E C 0.490 177.075 176.600 -0.025 0.000 1.070 224 E CA -0.239 56.150 56.400 -0.018 0.000 0.931 224 E CB 0.340 30.029 29.700 -0.018 0.000 0.954 224 E HN 0.289 nan 8.360 nan 0.000 0.439 225 K N 3.486 123.867 120.400 -0.032 0.000 2.234 225 K HA 0.095 4.415 4.320 0.000 0.000 0.282 225 K C 0.326 176.892 176.600 -0.056 0.000 1.039 225 K CA -0.320 55.942 56.287 -0.042 0.000 0.928 225 K CB 0.758 33.230 32.500 -0.046 0.000 1.039 225 K HN 0.445 nan 8.250 nan 0.000 0.470 226 L N 4.046 125.234 121.223 -0.058 0.000 2.347 226 L HA 0.220 4.561 4.340 0.000 0.000 0.196 226 L C -0.299 176.513 176.870 -0.097 0.000 1.072 226 L CA 0.904 55.702 54.840 -0.069 0.000 0.817 226 L CB 0.079 42.108 42.059 -0.050 0.000 1.029 226 L HN 0.547 nan 8.230 nan 0.000 0.478 227 N N 0.687 119.330 118.700 -0.095 0.000 2.422 227 N HA 0.133 4.873 4.740 0.000 0.000 0.264 227 N C 0.650 176.042 175.510 -0.195 0.000 1.063 227 N CA 0.036 53.009 53.050 -0.128 0.000 0.959 227 N CB 1.398 39.833 38.487 -0.087 0.000 1.087 227 N HN 0.151 nan 8.380 nan 0.000 0.483 228 R N 1.784 122.083 120.500 -0.334 0.000 2.105 228 R HA -0.018 4.322 4.340 0.000 0.000 0.239 228 R C -0.420 175.432 176.300 -0.747 0.000 1.135 228 R CA 1.513 57.257 56.100 -0.594 0.000 0.967 228 R CB 0.100 29.904 30.300 -0.826 0.000 0.861 228 R HN 0.382 nan 8.270 nan 0.000 0.442 229 F N -0.250 119.662 119.950 -0.064 0.000 2.553 229 F HA 0.438 4.966 4.527 0.000 0.000 0.335 229 F C 0.771 176.531 175.800 -0.067 0.000 1.148 229 F CA -1.387 56.574 58.000 -0.065 0.000 0.963 229 F CB 1.483 40.439 39.000 -0.073 0.000 1.217 229 F HN -0.183 nan 8.300 nan 0.000 0.441 230 R N 0.520 121.078 120.500 0.097 0.000 2.234 230 R HA -0.265 4.075 4.340 0.000 0.000 0.262 230 R C 0.489 176.788 176.300 -0.001 0.000 1.150 230 R CA 2.376 58.492 56.100 0.026 0.000 0.981 230 R CB -0.043 30.272 30.300 0.024 0.000 0.899 230 R HN 0.607 nan 8.270 nan 0.000 0.458 231 D N -1.028 119.385 120.400 0.022 0.000 2.360 231 D HA 0.079 4.719 4.640 0.000 0.000 0.210 231 D C -0.157 176.109 176.300 -0.056 0.000 1.047 231 D CA 0.361 54.342 54.000 -0.033 0.000 0.854 231 D CB 0.385 41.165 40.800 -0.033 0.000 0.936 231 D HN 0.043 nan 8.370 nan 0.000 0.514 232 I N 2.603 123.177 120.570 0.006 0.000 2.282 232 I HA 0.156 4.326 4.170 0.000 0.000 0.290 232 I C 0.511 176.590 176.117 -0.064 0.000 1.090 232 I CA -0.250 61.047 61.300 -0.005 0.000 1.231 232 I CB -0.007 38.056 38.000 0.106 0.000 1.434 232 I HN -0.150 nan 8.210 nan 0.000 0.487 233 Q N 3.272 122.979 119.800 -0.155 0.000 2.169 233 Q HA 0.412 4.752 4.340 0.000 0.000 0.234 233 Q C -0.582 175.436 176.000 0.031 0.000 0.980 233 Q CA -0.501 55.205 55.803 -0.161 0.000 0.941 233 Q CB 2.634 31.079 28.738 -0.488 0.000 1.199 233 Q HN 0.566 nan 8.270 nan 0.000 0.496 234 C N 1.214 120.612 119.300 0.164 0.000 2.319 234 C HA 0.395 4.855 4.460 0.000 0.000 0.323 234 C C -0.049 175.113 174.990 0.286 0.000 1.277 234 C CA -0.492 58.638 59.018 0.187 0.000 1.517 234 C CB 0.348 28.126 27.740 0.064 0.000 2.206 234 C HN 0.727 nan 8.230 nan 0.000 0.486 235 R N 3.402 124.008 120.500 0.176 0.000 2.504 235 R HA 0.075 4.415 4.340 0.000 0.000 0.291 235 R C 1.578 177.852 176.300 -0.044 0.000 0.974 235 R CA 0.437 56.493 56.100 -0.072 0.000 1.077 235 R CB 0.260 30.516 30.300 -0.073 0.000 0.926 235 R HN 0.761 nan 8.270 nan 0.000 0.407 236 R N 3.299 123.748 120.500 -0.085 0.000 2.081 236 R HA -0.168 4.172 4.340 0.000 0.000 0.235 236 R C 1.365 177.650 176.300 -0.024 0.000 1.131 236 R CA 2.359 58.438 56.100 -0.036 0.000 0.960 236 R CB -0.365 29.912 30.300 -0.039 0.000 0.856 236 R HN 0.889 nan 8.270 nan 0.000 0.436 237 Q N -0.699 119.076 119.800 -0.041 0.000 2.226 237 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 237 Q C 0.761 176.778 176.000 0.029 0.000 0.975 237 Q CA 1.907 57.703 55.803 -0.012 0.000 0.866 237 Q CB -0.349 28.373 28.738 -0.027 0.000 0.915 237 Q HN 0.424 nan 8.270 nan 0.000 0.440 238 T N -2.431 112.146 114.554 0.039 0.000 3.092 238 T HA 0.599 4.949 4.350 0.000 0.000 0.258 238 T C 0.649 175.401 174.700 0.087 0.000 1.031 238 T CA -0.014 62.152 62.100 0.109 0.000 0.925 238 T CB 0.400 69.323 68.868 0.093 0.000 1.036 238 T HN 0.424 nan 8.240 nan 0.000 0.544 239 A N 1.181 124.016 122.820 0.024 0.000 2.540 239 A HA 0.442 4.763 4.320 0.000 0.000 0.239 239 A C 1.481 179.010 177.584 -0.092 0.000 1.061 239 A CA -0.296 51.717 52.037 -0.041 0.000 0.758 239 A CB 0.133 19.120 19.000 -0.021 0.000 0.991 239 A HN 0.227 nan 8.150 nan 0.000 0.502 240 V N 3.469 123.222 119.914 -0.268 0.000 2.300 240 V HA 0.006 4.126 4.120 0.000 0.000 0.241 240 V C 1.430 177.429 176.094 -0.158 0.000 1.034 240 V CA 1.579 63.625 62.300 -0.423 0.000 1.021 240 V CB -0.615 30.860 31.823 -0.581 0.000 0.662 240 V HN 0.863 nan 8.190 nan 0.000 0.458 241 R N -1.659 118.763 120.500 -0.131 0.000 2.919 241 R HA 0.667 5.007 4.340 0.000 0.000 0.260 241 R C 0.737 177.003 176.300 -0.057 0.000 1.067 241 R CA 0.046 56.101 56.100 -0.074 0.000 1.003 241 R CB 1.432 31.685 30.300 -0.079 0.000 1.192 241 R HN 0.188 nan 8.270 nan 0.000 0.488 242 A N 0.500 123.297 122.820 -0.038 0.000 2.123 242 A HA -0.070 4.250 4.320 0.000 0.000 0.214 242 A C 0.493 178.057 177.584 -0.034 0.000 1.152 242 A CA 1.169 53.189 52.037 -0.028 0.000 0.728 242 A CB -0.085 18.905 19.000 -0.017 0.000 0.814 242 A HN 0.740 nan 8.150 nan 0.000 0.464 243 D N -1.063 119.310 120.400 -0.045 0.000 2.571 243 D HA 0.344 4.984 4.640 0.000 0.000 0.239 243 D C -0.102 176.157 176.300 -0.069 0.000 1.267 243 D CA -0.108 53.862 54.000 -0.049 0.000 0.823 243 D CB -0.386 40.389 40.800 -0.042 0.000 1.056 243 D HN 0.330 nan 8.370 nan 0.000 0.494 244 L N -0.420 120.756 121.223 -0.078 0.000 2.309 244 L HA 0.431 4.771 4.340 0.000 0.000 0.261 244 L C -0.089 176.725 176.870 -0.095 0.000 1.021 244 L CA -1.078 53.703 54.840 -0.099 0.000 0.823 244 L CB 2.115 44.109 42.059 -0.108 0.000 1.366 244 L HN -0.113 nan 8.230 nan 0.000 0.423 245 N N 1.491 120.126 118.700 -0.109 0.000 2.817 245 N HA 0.587 5.327 4.740 0.000 0.000 0.234 245 N C -1.482 173.969 175.510 -0.099 0.000 1.066 245 N CA 0.046 53.041 53.050 -0.092 0.000 0.926 245 N CB 1.076 39.498 38.487 -0.108 0.000 1.176 245 N HN 0.730 nan 8.380 nan 0.000 0.506 246 A N 2.925 125.685 122.820 -0.099 0.000 2.594 246 A HA 0.651 4.971 4.320 0.000 0.000 0.295 246 A C -1.329 176.172 177.584 -0.139 0.000 1.071 246 A CA -0.838 51.126 52.037 -0.121 0.000 0.685 246 A CB 1.182 20.088 19.000 -0.157 0.000 1.285 246 A HN 0.636 nan 8.150 nan 0.000 0.405 247 N N -0.248 118.373 118.700 -0.132 0.000 2.260 247 N HA 0.537 5.277 4.740 0.000 0.000 0.293 247 N C -1.797 173.650 175.510 -0.106 0.000 1.058 247 N CA -0.426 52.555 53.050 -0.115 0.000 0.824 247 N CB 1.362 39.837 38.487 -0.021 0.000 1.551 247 N HN 0.541 nan 8.380 nan 0.000 0.475 248 Y N 1.394 121.687 120.300 -0.011 0.000 2.402 248 Y HA 0.380 4.930 4.550 0.000 0.000 0.333 248 Y C 0.214 176.111 175.900 -0.006 0.000 1.076 248 Y CA 0.017 58.110 58.100 -0.012 0.000 1.299 248 Y CB 0.324 38.774 38.460 -0.016 0.000 1.197 248 Y HN 0.283 nan 8.280 nan 0.000 0.517 249 I N 3.024 123.689 120.570 0.159 0.000 2.689 249 I HA 0.402 4.573 4.170 0.000 0.000 0.299 249 I C -0.796 175.364 176.117 0.073 0.000 1.059 249 I CA -0.952 60.403 61.300 0.091 0.000 1.055 249 I CB 2.395 40.432 38.000 0.062 0.000 1.243 249 I HN 0.420 nan 8.210 nan 0.000 0.425 250 Q N 4.652 124.481 119.800 0.048 0.000 2.275 250 Q HA 0.490 4.830 4.340 0.000 0.000 0.258 250 Q C -2.129 173.886 176.000 0.026 0.000 0.960 250 Q CA -0.484 55.338 55.803 0.032 0.000 0.801 250 Q CB 2.624 31.372 28.738 0.017 0.000 1.302 250 Q HN 0.498 nan 8.270 nan 0.000 0.433 251 V N 3.477 123.407 119.914 0.026 0.000 2.378 251 V HA 0.703 4.823 4.120 0.000 0.000 0.288 251 V C 0.939 177.045 176.094 0.021 0.000 1.016 251 V CA 0.343 62.657 62.300 0.024 0.000 0.840 251 V CB 0.582 32.422 31.823 0.029 0.000 0.994 251 V HN 1.085 nan 8.190 nan 0.000 0.431 252 G N 5.107 113.917 108.800 0.017 0.000 2.574 252 G HA2 -0.312 3.648 3.960 0.000 0.000 0.301 252 G HA3 -0.312 3.648 3.960 0.000 0.000 0.301 252 G C 0.608 175.514 174.900 0.010 0.000 1.166 252 G CA 0.781 45.889 45.100 0.014 0.000 0.971 252 G HN 0.637 nan 8.290 nan 0.000 0.542 253 N N 0.981 119.688 118.700 0.011 0.000 2.184 253 N HA 0.156 4.896 4.740 0.000 0.000 0.206 253 N C 0.189 175.705 175.510 0.011 0.000 1.151 253 N CA 0.802 53.856 53.050 0.008 0.000 0.878 253 N CB 0.678 39.169 38.487 0.007 0.000 1.014 253 N HN 0.474 nan 8.380 nan 0.000 0.512 254 T N 3.285 117.849 114.554 0.016 0.000 2.729 254 T HA 0.274 4.624 4.350 0.000 0.000 0.296 254 T C 0.327 175.042 174.700 0.025 0.000 0.928 254 T CA -0.461 61.652 62.100 0.021 0.000 1.045 254 T CB 0.755 69.639 68.868 0.025 0.000 0.902 254 T HN 0.006 nan 8.240 nan 0.000 0.500 255 R N 2.723 123.238 120.500 0.025 0.000 2.393 255 R HA 0.704 5.044 4.340 0.000 0.000 0.310 255 R C 0.139 176.468 176.300 0.049 0.000 0.968 255 R CA -0.773 55.348 56.100 0.035 0.000 0.867 255 R CB 0.927 31.238 30.300 0.019 0.000 1.124 255 R HN 0.759 nan 8.270 nan 0.000 0.450 256 T N -1.343 113.252 114.554 0.068 0.000 2.618 256 T HA 0.670 5.020 4.350 0.000 0.000 0.293 256 T C -0.469 174.284 174.700 0.088 0.000 1.093 256 T CA -0.790 61.349 62.100 0.065 0.000 1.061 256 T CB 1.268 70.165 68.868 0.048 0.000 1.498 256 T HN 0.444 nan 8.240 nan 0.000 0.494 257 I N 0.707 121.308 120.570 0.051 0.000 2.548 257 I HA 0.625 4.795 4.170 0.000 0.000 0.287 257 I C -0.450 175.664 176.117 -0.004 0.000 1.103 257 I CA -1.040 60.264 61.300 0.007 0.000 1.049 257 I CB 1.874 39.841 38.000 -0.056 0.000 1.232 257 I HN 1.050 nan 8.210 nan 0.000 0.429 258 A N 5.608 128.423 122.820 -0.008 0.000 2.312 258 A HA 0.894 5.214 4.320 0.000 0.000 0.326 258 A C -0.362 177.210 177.584 -0.019 0.000 1.172 258 A CA -0.389 51.650 52.037 0.004 0.000 0.821 258 A CB 1.004 20.012 19.000 0.013 0.000 1.166 258 A HN 0.941 nan 8.150 nan 0.000 0.493 259 C N 0.649 119.949 119.300 -0.000 0.000 3.335 259 C HA 0.845 5.305 4.460 0.000 0.000 0.356 259 C C -0.571 174.379 174.990 -0.067 0.000 1.570 259 C CA -0.734 58.253 59.018 -0.052 0.000 1.271 259 C CB 0.897 28.586 27.740 -0.085 0.000 1.873 259 C HN 1.121 nan 8.230 nan 0.000 0.439 260 Q N 0.280 119.990 119.800 -0.151 0.000 2.193 260 Q HA 0.497 4.837 4.340 0.000 0.000 0.246 260 Q C -1.249 174.538 176.000 -0.355 0.000 0.959 260 Q CA -0.373 55.330 55.803 -0.165 0.000 0.904 260 Q CB 0.896 29.524 28.738 -0.183 0.000 1.238 260 Q HN 0.747 nan 8.270 nan 0.000 0.469 261 Y N 2.936 123.017 120.300 -0.365 0.000 2.544 261 Y HA 0.134 4.684 4.550 0.000 0.000 0.330 261 Y C -2.054 173.549 175.900 -0.495 0.000 1.136 261 Y CA -1.815 56.005 58.100 -0.465 0.000 1.417 261 Y CB 0.601 39.000 38.460 -0.101 0.000 1.229 261 Y HN 0.533 nan 8.280 nan 0.000 0.532 262 P HA 0.016 nan 4.420 nan 0.000 0.268 262 P C -0.531 176.655 177.300 -0.191 0.000 1.204 262 P CA 0.245 63.063 63.100 -0.470 0.000 0.768 262 P CB 0.840 32.027 31.700 -0.854 0.000 0.842 263 L N 2.466 123.584 121.223 -0.176 0.000 2.464 263 L HA 0.053 4.393 4.340 0.000 0.000 0.264 263 L C 2.503 179.314 176.870 -0.099 0.000 1.199 263 L CA -0.251 54.522 54.840 -0.112 0.000 0.818 263 L CB 0.017 42.008 42.059 -0.113 0.000 1.102 263 L HN 0.499 nan 8.230 nan 0.000 0.473 264 Q N 1.443 121.217 119.800 -0.043 0.000 2.077 264 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 264 Q C 1.795 177.789 176.000 -0.008 0.000 0.989 264 Q CA 2.623 58.424 55.803 -0.003 0.000 0.853 264 Q CB -0.169 28.586 28.738 0.028 0.000 0.907 264 Q HN 0.872 nan 8.270 nan 0.000 0.418 265 S N -0.537 115.150 115.700 -0.022 0.000 2.507 265 S HA -0.100 4.370 4.470 0.000 0.000 0.235 265 S C 1.453 176.029 174.600 -0.039 0.000 0.988 265 S CA 0.959 59.150 58.200 -0.015 0.000 0.944 265 S CB -0.025 63.163 63.200 -0.019 0.000 0.762 265 S HN 0.493 nan 8.310 nan 0.000 0.526 266 Q N 0.077 119.822 119.800 -0.091 0.000 2.319 266 Q HA 0.389 4.730 4.340 0.000 0.000 0.202 266 Q C 1.493 177.388 176.000 -0.176 0.000 0.896 266 Q CA -0.159 55.568 55.803 -0.126 0.000 0.942 266 Q CB -0.051 28.587 28.738 -0.167 0.000 1.083 266 Q HN 0.538 nan 8.270 nan 0.000 0.510 267 L N 0.342 121.453 121.223 -0.186 0.000 2.017 267 L HA -0.193 4.147 4.340 0.000 0.000 0.208 267 L C 2.284 179.053 176.870 -0.167 0.000 1.073 267 L CA 1.367 56.019 54.840 -0.313 0.000 0.745 267 L CB -0.352 41.494 42.059 -0.356 0.000 0.894 267 L HN 0.325 nan 8.230 nan 0.000 0.432 268 E N -0.070 120.142 120.200 0.019 0.000 2.219 268 E HA -0.208 4.142 4.350 0.000 0.000 0.198 268 E C 2.114 178.743 176.600 0.049 0.000 0.998 268 E CA 1.479 57.947 56.400 0.114 0.000 0.818 268 E CB 0.173 29.947 29.700 0.122 0.000 0.741 268 E HN 0.420 nan 8.360 nan 0.000 0.477 269 S N -0.999 114.686 115.700 -0.025 0.000 2.388 269 S HA -0.091 4.380 4.470 0.000 0.000 0.223 269 S C 1.571 176.111 174.600 -0.099 0.000 1.034 269 S CA 0.755 58.927 58.200 -0.047 0.000 0.963 269 S CB -0.301 62.863 63.200 -0.060 0.000 0.827 269 S HN 0.411 nan 8.310 nan 0.000 0.481 270 H N 1.149 120.039 119.070 -0.299 0.000 2.290 270 H HA -0.086 4.470 4.556 0.000 0.000 0.298 270 H C 1.619 176.696 175.328 -0.419 0.000 1.087 270 H CA 1.929 57.708 56.048 -0.449 0.000 1.291 270 H CB -0.401 28.927 29.762 -0.723 0.000 1.369 270 H HN 0.301 nan 8.280 nan 0.000 0.492 271 F N 0.579 120.443 119.950 -0.144 0.000 2.161 271 F HA -0.137 4.390 4.527 0.000 0.000 0.300 271 F C 2.641 178.376 175.800 -0.108 0.000 1.089 271 F CA 1.237 59.161 58.000 -0.127 0.000 1.282 271 F CB -0.387 38.564 39.000 -0.082 0.000 1.010 271 F HN 0.132 nan 8.300 nan 0.000 0.485 272 R N -0.272 120.262 120.500 0.058 0.000 2.083 272 R HA -0.215 4.125 4.340 0.000 0.000 0.237 272 R C 2.326 178.609 176.300 -0.030 0.000 1.137 272 R CA 1.689 57.804 56.100 0.024 0.000 0.951 272 R CB -0.868 29.437 30.300 0.007 0.000 0.851 272 R HN 0.352 nan 8.270 nan 0.000 0.434 273 M N 0.935 120.473 119.600 -0.104 0.000 2.117 273 M HA -0.166 4.314 4.480 0.000 0.000 0.262 273 M C 2.082 178.308 176.300 -0.124 0.000 1.065 273 M CA 1.633 56.853 55.300 -0.134 0.000 1.114 273 M CB -0.127 32.344 32.600 -0.216 0.000 1.361 273 M HN 0.115 nan 8.290 nan 0.000 0.408 274 L N 0.256 121.382 121.223 -0.162 0.000 2.012 274 L HA -0.207 4.133 4.340 0.000 0.000 0.210 274 L C 2.794 179.667 176.870 0.005 0.000 1.073 274 L CA 1.498 56.287 54.840 -0.086 0.000 0.748 274 L CB -1.115 40.922 42.059 -0.037 0.000 0.891 274 L HN 0.421 nan 8.230 nan 0.000 0.431 275 A N -0.039 122.801 122.820 0.033 0.000 1.854 275 A HA -0.183 4.137 4.320 0.000 0.000 0.214 275 A C 2.122 179.714 177.584 0.012 0.000 1.192 275 A CA 1.398 53.464 52.037 0.047 0.000 0.611 275 A CB -0.465 18.573 19.000 0.063 0.000 0.832 275 A HN 0.431 nan 8.150 nan 0.000 0.442 276 E N -0.497 119.701 120.200 -0.002 0.000 2.265 276 E HA -0.193 4.157 4.350 0.000 0.000 0.196 276 E C 1.493 178.076 176.600 -0.028 0.000 0.996 276 E CA 1.144 57.536 56.400 -0.014 0.000 0.832 276 E CB -0.211 29.485 29.700 -0.007 0.000 0.756 276 E HN 0.723 nan 8.360 nan 0.000 0.491 277 N N 0.698 119.383 118.700 -0.025 0.000 2.412 277 N HA -0.063 4.677 4.740 0.000 0.000 0.184 277 N C -0.297 175.176 175.510 -0.061 0.000 1.101 277 N CA 0.056 53.092 53.050 -0.023 0.000 0.881 277 N CB 0.217 38.700 38.487 -0.007 0.000 0.969 277 N HN -0.197 nan 8.380 nan 0.000 0.459 278 R N 0.101 120.559 120.500 -0.069 0.000 3.322 278 R HA -0.132 4.208 4.340 0.000 0.000 0.253 278 R C -0.958 175.343 176.300 0.002 0.000 0.987 278 R CA 0.897 56.928 56.100 -0.115 0.000 0.666 278 R CB -3.077 26.932 30.300 -0.485 0.000 1.072 278 R HN 0.221 nan 8.270 nan 0.000 0.447 279 T N 1.490 116.074 114.554 0.051 0.000 2.656 279 T HA -0.011 4.340 4.350 0.000 0.000 0.263 279 T C -0.778 173.998 174.700 0.126 0.000 1.017 279 T CA -0.348 61.792 62.100 0.068 0.000 1.216 279 T CB 0.642 69.535 68.868 0.042 0.000 0.989 279 T HN 0.222 nan 8.240 nan 0.000 0.507 280 P HA 0.112 nan 4.420 nan 0.000 0.226 280 P C 0.321 177.675 177.300 0.090 0.000 1.153 280 P CA 0.615 63.797 63.100 0.137 0.000 0.777 280 P CB 0.445 32.213 31.700 0.114 0.000 0.794 281 V N -0.570 119.384 119.914 0.066 0.000 2.971 281 V HA 0.346 4.466 4.120 0.000 0.000 0.281 281 V C -2.168 173.939 176.094 0.022 0.000 1.470 281 V CA -1.067 61.261 62.300 0.046 0.000 0.966 281 V CB 2.104 33.950 31.823 0.039 0.000 1.156 281 V HN -0.135 nan 8.190 nan 0.000 0.441 282 L N 6.593 127.817 121.223 0.002 0.000 2.280 282 L HA 0.980 5.320 4.340 0.000 0.000 0.287 282 L C 0.122 176.933 176.870 -0.098 0.000 1.023 282 L CA 0.282 55.097 54.840 -0.040 0.000 0.819 282 L CB 1.143 43.175 42.059 -0.045 0.000 1.212 282 L HN 1.014 nan 8.230 nan 0.000 0.420 283 A N 5.197 127.957 122.820 -0.101 0.000 2.290 283 A HA 0.763 5.083 4.320 0.000 0.000 0.310 283 A C -1.000 176.424 177.584 -0.268 0.000 1.202 283 A CA -0.500 51.468 52.037 -0.115 0.000 0.837 283 A CB 1.008 19.987 19.000 -0.035 0.000 1.139 283 A HN 0.571 nan 8.150 nan 0.000 0.509 284 V N 3.933 123.649 119.914 -0.330 0.000 2.444 284 V HA 0.295 4.415 4.120 0.000 0.000 0.294 284 V C 0.302 176.332 176.094 -0.106 0.000 1.022 284 V CA -0.190 61.792 62.300 -0.530 0.000 0.850 284 V CB 1.350 32.578 31.823 -0.993 0.000 0.992 284 V HN 0.855 nan 8.190 nan 0.000 0.426 285 L N 3.242 124.413 121.223 -0.087 0.000 2.857 285 L HA 0.517 4.857 4.340 0.000 0.000 0.249 285 L C 1.094 178.021 176.870 0.095 0.000 1.172 285 L CA -0.038 54.834 54.840 0.052 0.000 0.980 285 L CB 0.428 42.434 42.059 -0.089 0.000 1.299 285 L HN 0.680 nan 8.230 nan 0.000 0.535 286 A N 1.040 123.965 122.820 0.176 0.000 2.409 286 A HA 0.444 4.764 4.320 0.000 0.000 0.262 286 A C 0.840 178.645 177.584 0.369 0.000 1.113 286 A CA -0.164 52.028 52.037 0.259 0.000 0.790 286 A CB 0.346 19.607 19.000 0.434 0.000 1.046 286 A HN 0.366 nan 8.150 nan 0.000 0.496 287 S N 2.450 118.317 115.700 0.279 0.000 2.589 287 S HA 0.137 4.607 4.470 0.000 0.000 0.265 287 S C 1.091 175.878 174.600 0.311 0.000 1.342 287 S CA 0.238 58.612 58.200 0.289 0.000 1.005 287 S CB 0.780 64.104 63.200 0.206 0.000 0.909 287 S HN 0.667 nan 8.310 nan 0.000 0.555 288 S N 1.319 117.180 115.700 0.268 0.000 2.428 288 S HA -0.058 4.412 4.470 0.000 0.000 0.230 288 S C 2.097 176.789 174.600 0.153 0.000 1.014 288 S CA 1.104 59.441 58.200 0.228 0.000 0.957 288 S CB -0.584 62.726 63.200 0.183 0.000 0.784 288 S HN 0.762 nan 8.310 nan 0.000 0.499 289 S N 1.808 117.594 115.700 0.143 0.000 2.383 289 S HA -0.101 4.370 4.470 0.000 0.000 0.227 289 S C 1.761 176.448 174.600 0.145 0.000 1.026 289 S CA 0.906 59.176 58.200 0.116 0.000 0.981 289 S CB -0.236 63.033 63.200 0.115 0.000 0.818 289 S HN 0.558 nan 8.310 nan 0.000 0.472 290 E N 1.175 121.503 120.200 0.214 0.000 2.017 290 E HA -0.068 4.282 4.350 0.000 0.000 0.193 290 E C 2.037 178.770 176.600 0.222 0.000 0.997 290 E CA 1.199 57.796 56.400 0.329 0.000 0.804 290 E CB -0.322 29.514 29.700 0.226 0.000 0.757 290 E HN 0.422 nan 8.360 nan 0.000 0.448 291 I N 1.229 121.870 120.570 0.118 0.000 2.264 291 I HA -0.309 3.861 4.170 0.000 0.000 0.248 291 I C 2.534 178.660 176.117 0.016 0.000 1.111 291 I CA 0.983 62.298 61.300 0.025 0.000 1.382 291 I CB -0.413 37.621 38.000 0.056 0.000 1.060 291 I HN 0.119 nan 8.210 nan 0.000 0.418 292 A N 0.412 123.252 122.820 0.032 0.000 1.940 292 A HA -0.201 4.119 4.320 0.000 0.000 0.219 292 A C 1.452 179.005 177.584 -0.051 0.000 1.176 292 A CA 1.266 53.301 52.037 -0.002 0.000 0.631 292 A CB -0.647 18.360 19.000 0.012 0.000 0.814 292 A HN 0.435 nan 8.150 nan 0.000 0.446 293 N N 0.923 119.566 118.700 -0.096 0.000 2.406 293 N HA 0.039 4.779 4.740 0.000 0.000 0.269 293 N C 0.626 175.982 175.510 -0.256 0.000 1.210 293 N CA -0.065 52.830 53.050 -0.257 0.000 0.966 293 N CB 0.510 38.664 38.487 -0.556 0.000 1.293 293 N HN 0.251 nan 8.380 nan 0.000 0.491 294 Q N 2.902 122.604 119.800 -0.164 0.000 2.308 294 Q HA -0.138 4.202 4.340 0.000 0.000 0.209 294 Q C 1.253 177.185 176.000 -0.114 0.000 0.985 294 Q CA 1.118 56.858 55.803 -0.105 0.000 0.881 294 Q CB -0.031 28.666 28.738 -0.068 0.000 0.917 294 Q HN 0.616 nan 8.270 nan 0.000 0.443 295 R N -0.609 119.757 120.500 -0.223 0.000 2.120 295 R HA -0.083 4.257 4.340 0.000 0.000 0.234 295 R C 1.702 178.020 176.300 0.030 0.000 1.123 295 R CA 0.896 56.904 56.100 -0.155 0.000 0.975 295 R CB -0.211 29.934 30.300 -0.258 0.000 0.866 295 R HN 0.201 nan 8.270 nan 0.000 0.446 296 F N 0.268 120.206 119.950 -0.021 0.000 2.661 296 F HA 0.188 4.715 4.527 0.000 0.000 0.298 296 F C 1.621 177.381 175.800 -0.066 0.000 1.137 296 F CA 0.377 58.361 58.000 -0.028 0.000 1.454 296 F CB -0.854 38.121 39.000 -0.042 0.000 1.103 296 F HN 0.169 nan 8.300 nan 0.000 0.577 297 G N 1.455 110.311 108.800 0.093 0.000 2.366 297 G HA2 -0.341 3.619 3.960 0.000 0.000 0.299 297 G HA3 -0.341 3.619 3.960 0.000 0.000 0.299 297 G C 0.141 175.017 174.900 -0.040 0.000 1.020 297 G CA 0.100 45.211 45.100 0.019 0.000 1.026 297 G HN 0.321 nan 8.290 nan 0.000 0.512 298 M N 1.698 121.237 119.600 -0.103 0.000 2.131 298 M HA 0.266 4.746 4.480 0.000 0.000 0.345 298 M C -1.947 174.259 176.300 -0.156 0.000 1.060 298 M CA -1.838 53.240 55.300 -0.369 0.000 1.011 298 M CB 1.734 33.899 32.600 -0.725 0.000 1.328 298 M HN 0.024 nan 8.290 nan 0.000 0.396 299 P HA -0.043 nan 4.420 nan 0.000 0.267 299 P C -0.742 176.760 177.300 0.336 0.000 1.200 299 P CA 0.074 63.298 63.100 0.206 0.000 0.772 299 P CB 0.682 32.523 31.700 0.235 0.000 0.855 300 D N 1.645 122.139 120.400 0.157 0.000 2.563 300 D HA 0.039 4.679 4.640 0.000 0.000 0.222 300 D C 0.927 177.210 176.300 -0.028 0.000 1.145 300 D CA -0.493 53.481 54.000 -0.044 0.000 1.001 300 D CB -0.638 40.089 40.800 -0.122 0.000 1.049 300 D HN 0.321 nan 8.370 nan 0.000 0.515 301 Y N 1.335 121.657 120.300 0.035 0.000 2.420 301 Y HA 0.051 4.601 4.550 0.000 0.000 0.292 301 Y C 1.225 177.259 175.900 0.223 0.000 1.119 301 Y CA 0.338 58.545 58.100 0.178 0.000 1.229 301 Y CB -0.654 37.909 38.460 0.172 0.000 1.026 301 Y HN 0.130 nan 8.280 nan 0.000 0.554 302 F N -0.299 119.339 119.950 -0.520 0.000 2.746 302 F HA 0.449 4.976 4.527 0.000 0.000 0.297 302 F C 1.516 177.062 175.800 -0.423 0.000 1.113 302 F CA -0.528 57.215 58.000 -0.430 0.000 1.367 302 F CB -0.375 38.222 39.000 -0.672 0.000 1.111 302 F HN -0.246 nan 8.300 nan 0.000 0.590 303 R N 0.561 120.559 120.500 -0.837 0.000 2.310 303 R HA 0.207 4.547 4.340 0.000 0.000 0.202 303 R C -0.492 175.715 176.300 -0.156 0.000 0.933 303 R CA 0.335 56.101 56.100 -0.555 0.000 1.054 303 R CB -0.036 29.931 30.300 -0.556 0.000 0.985 303 R HN 0.491 nan 8.270 nan 0.000 0.489 304 Q N -2.400 117.350 119.800 -0.083 0.000 2.630 304 Q HA 0.413 4.753 4.340 0.000 0.000 0.295 304 Q C -0.982 175.057 176.000 0.065 0.000 0.944 304 Q CA -0.865 54.947 55.803 0.015 0.000 0.766 304 Q CB 0.929 29.671 28.738 0.007 0.000 1.471 304 Q HN -0.212 nan 8.270 nan 0.000 0.416 305 S N -0.546 115.186 115.700 0.052 0.000 2.584 305 S HA 0.769 5.240 4.470 0.000 0.000 0.270 305 S C 0.095 174.721 174.600 0.043 0.000 1.346 305 S CA 0.370 58.597 58.200 0.046 0.000 1.018 305 S CB 0.451 63.663 63.200 0.020 0.000 0.899 305 S HN 0.843 nan 8.310 nan 0.000 0.542 306 G N 0.314 109.122 108.800 0.013 0.000 2.547 306 G HA2 0.528 4.488 3.960 0.000 0.000 0.291 306 G HA3 0.528 4.488 3.960 0.000 0.000 0.291 306 G C -1.640 173.063 174.900 -0.328 0.000 1.471 306 G CA -0.685 44.321 45.100 -0.156 0.000 0.798 306 G HN 0.595 nan 8.290 nan 0.000 0.504 307 T N 0.581 114.759 114.554 -0.626 0.000 2.841 307 T HA 0.581 4.932 4.350 0.000 0.000 0.285 307 T C -1.587 172.690 174.700 -0.705 0.000 0.991 307 T CA -0.195 61.641 62.100 -0.440 0.000 0.966 307 T CB 1.059 69.796 68.868 -0.218 0.000 0.962 307 T HN 0.395 nan 8.240 nan 0.000 0.438 308 Y N 1.787 122.105 120.300 0.030 0.000 2.426 308 Y HA 0.551 5.101 4.550 0.000 0.000 0.325 308 Y C 1.100 177.033 175.900 0.055 0.000 0.989 308 Y CA -0.425 57.718 58.100 0.071 0.000 1.284 308 Y CB 1.228 39.782 38.460 0.157 0.000 1.104 308 Y HN 1.065 nan 8.280 nan 0.000 0.481 309 G N 1.680 110.556 108.800 0.127 0.000 2.561 309 G HA2 -0.382 3.578 3.960 0.000 0.000 0.289 309 G HA3 -0.382 3.578 3.960 0.000 0.000 0.289 309 G C 1.245 176.183 174.900 0.062 0.000 1.169 309 G CA 0.634 45.787 45.100 0.089 0.000 0.980 309 G HN 0.979 nan 8.290 nan 0.000 0.550 310 S N -0.120 115.619 115.700 0.065 0.000 2.501 310 S HA 0.393 4.863 4.470 0.000 0.000 0.220 310 S C 1.246 175.875 174.600 0.049 0.000 0.997 310 S CA 0.717 58.944 58.200 0.044 0.000 0.919 310 S CB 0.073 63.296 63.200 0.038 0.000 0.778 310 S HN 0.720 nan 8.310 nan 0.000 0.523 311 I N 3.855 124.477 120.570 0.086 0.000 2.379 311 I HA 0.199 4.369 4.170 0.000 0.000 0.290 311 I C 0.483 176.641 176.117 0.068 0.000 1.063 311 I CA -0.184 61.163 61.300 0.079 0.000 1.351 311 I CB 0.781 38.852 38.000 0.118 0.000 1.410 311 I HN 0.227 nan 8.210 nan 0.000 0.505 312 T N 3.877 118.434 114.554 0.005 0.000 2.859 312 T HA 0.737 5.087 4.350 0.000 0.000 0.281 312 T C -0.475 174.189 174.700 -0.061 0.000 1.005 312 T CA -0.639 61.448 62.100 -0.021 0.000 1.025 312 T CB 1.970 70.820 68.868 -0.029 0.000 0.977 312 T HN 0.231 nan 8.240 nan 0.000 0.458 313 V N 2.332 122.210 119.914 -0.061 0.000 2.914 313 V HA 0.699 4.819 4.120 0.000 0.000 0.314 313 V C -0.537 175.544 176.094 -0.021 0.000 1.084 313 V CA -0.916 61.315 62.300 -0.115 0.000 0.963 313 V CB 1.928 33.553 31.823 -0.331 0.000 1.025 313 V HN 1.092 nan 8.190 nan 0.000 0.432 314 E N 1.827 122.027 120.200 0.000 0.000 2.265 314 E HA 0.525 4.875 4.350 0.000 0.000 0.262 314 E C -1.356 175.285 176.600 0.067 0.000 0.889 314 E CA -0.230 56.190 56.400 0.033 0.000 0.789 314 E CB 2.027 31.743 29.700 0.027 0.000 1.221 314 E HN 0.643 nan 8.360 nan 0.000 0.414 315 S N 3.882 119.636 115.700 0.090 0.000 2.651 315 S HA 0.578 5.048 4.470 0.000 0.000 0.291 315 S C -0.987 173.709 174.600 0.159 0.000 1.141 315 S CA -0.648 57.637 58.200 0.142 0.000 1.027 315 S CB 0.893 64.169 63.200 0.127 0.000 1.043 315 S HN 0.560 nan 8.310 nan 0.000 0.530 316 K N 3.611 124.144 120.400 0.221 0.000 2.616 316 K HA 0.326 4.646 4.320 0.000 0.000 0.255 316 K C -0.993 175.703 176.600 0.159 0.000 0.995 316 K CA -0.475 55.909 56.287 0.161 0.000 0.860 316 K CB 1.107 33.663 32.500 0.093 0.000 1.264 316 K HN 0.773 nan 8.250 nan 0.000 0.451 317 M N 4.498 124.137 119.600 0.064 0.000 2.217 317 M HA 0.163 4.643 4.480 0.000 0.000 0.354 317 M C 0.218 176.419 176.300 -0.165 0.000 1.225 317 M CA 0.726 55.880 55.300 -0.243 0.000 1.137 317 M CB 1.236 33.663 32.600 -0.290 0.000 1.576 317 M HN 0.974 nan 8.290 nan 0.000 0.461 318 T N 1.785 116.213 114.554 -0.210 0.000 2.995 318 T HA 0.391 4.741 4.350 0.000 0.000 0.170 318 T C 0.234 174.871 174.700 -0.105 0.000 0.844 318 T CA -0.283 61.753 62.100 -0.107 0.000 1.137 318 T CB -0.013 68.825 68.868 -0.051 0.000 2.193 318 T HN 0.729 nan 8.240 nan 0.000 0.384 319 Q N 0.676 120.425 119.800 -0.086 0.000 2.162 319 Q HA 0.700 5.040 4.340 0.000 0.000 0.197 319 Q C -0.685 175.267 176.000 -0.080 0.000 1.013 319 Q CA -0.644 55.119 55.803 -0.065 0.000 1.040 319 Q CB 0.615 29.330 28.738 -0.037 0.000 1.114 319 Q HN 0.698 nan 8.270 nan 0.000 0.547 320 Q N -0.045 119.724 119.800 -0.051 0.000 2.280 320 Q HA 0.499 4.839 4.340 0.000 0.000 0.259 320 Q C -2.054 173.931 176.000 -0.025 0.000 0.964 320 Q CA -0.376 55.401 55.803 -0.042 0.000 0.844 320 Q CB 1.780 30.492 28.738 -0.043 0.000 1.334 320 Q HN 0.470 nan 8.270 nan 0.000 0.423 321 V N 1.995 121.899 119.914 -0.017 0.000 2.555 321 V HA 0.777 4.897 4.120 0.000 0.000 0.302 321 V C 0.408 176.492 176.094 -0.016 0.000 1.038 321 V CA -0.579 61.712 62.300 -0.014 0.000 0.887 321 V CB 1.849 33.667 31.823 -0.009 0.000 0.991 321 V HN 0.817 nan 8.190 nan 0.000 0.434 322 G N 2.560 111.349 108.800 -0.018 0.000 2.325 322 G HA2 0.537 4.497 3.960 0.000 0.000 0.298 322 G HA3 0.537 4.497 3.960 0.000 0.000 0.298 322 G C 0.291 175.176 174.900 -0.026 0.000 1.134 322 G CA -0.404 44.682 45.100 -0.022 0.000 0.876 322 G HN 0.730 nan 8.290 nan 0.000 0.452 323 L N 1.976 123.179 121.223 -0.034 0.000 2.513 323 L HA 0.391 4.731 4.340 0.000 0.000 0.222 323 L C 1.326 178.164 176.870 -0.053 0.000 1.096 323 L CA 0.623 55.437 54.840 -0.043 0.000 0.857 323 L CB -0.303 41.725 42.059 -0.052 0.000 1.026 323 L HN 0.843 nan 8.230 nan 0.000 0.469 324 G N -0.246 108.522 108.800 -0.052 0.000 2.484 324 G HA2 -0.058 3.902 3.960 0.000 0.000 0.685 324 G HA3 -0.058 3.902 3.960 0.000 0.000 0.685 324 G C -0.240 174.620 174.900 -0.067 0.000 1.294 324 G CA -0.386 44.681 45.100 -0.055 0.000 0.879 324 G HN 0.083 nan 8.290 nan 0.000 0.646 325 D N -0.948 119.418 120.400 -0.057 0.000 2.945 325 D HA 0.030 4.670 4.640 0.000 0.000 0.225 325 D C 1.875 178.141 176.300 -0.056 0.000 1.158 325 D CA 3.743 57.707 54.000 -0.060 0.000 0.805 325 D CB -1.177 39.574 40.800 -0.082 0.000 1.098 325 D HN 2.604 nan 8.370 nan 0.000 0.426 326 G N -1.451 107.322 108.800 -0.045 0.000 2.225 326 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 326 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 326 G C 0.513 175.389 174.900 -0.040 0.000 0.988 326 G CA 0.291 45.369 45.100 -0.036 0.000 0.625 326 G HN 0.508 nan 8.290 nan 0.000 0.527 327 I N 0.618 121.151 120.570 -0.062 0.000 2.696 327 I HA 0.611 4.781 4.170 0.000 0.000 0.284 327 I C 0.568 176.659 176.117 -0.044 0.000 1.129 327 I CA 0.286 61.547 61.300 -0.065 0.000 1.410 327 I CB 1.202 39.130 38.000 -0.120 0.000 1.399 327 I HN 0.266 nan 8.210 nan 0.000 0.579 328 M N 4.597 124.178 119.600 -0.032 0.000 2.371 328 M HA 0.602 5.082 4.480 0.000 0.000 0.287 328 M C -1.196 175.090 176.300 -0.024 0.000 1.149 328 M CA -0.206 55.079 55.300 -0.025 0.000 0.929 328 M CB 2.103 34.690 32.600 -0.021 0.000 1.683 328 M HN 0.627 nan 8.290 nan 0.000 0.470 329 A N 2.859 125.672 122.820 -0.012 0.000 2.318 329 A HA 0.717 5.038 4.320 0.000 0.000 0.324 329 A C -1.250 176.343 177.584 0.016 0.000 1.170 329 A CA -0.613 51.427 52.037 0.005 0.000 0.810 329 A CB 0.640 19.654 19.000 0.023 0.000 1.198 329 A HN 0.781 nan 8.150 nan 0.000 0.484 330 D N 2.499 122.935 120.400 0.060 0.000 2.217 330 D HA 0.473 5.113 4.640 0.000 0.000 0.243 330 D C -0.610 175.764 176.300 0.123 0.000 1.054 330 D CA 0.121 54.166 54.000 0.076 0.000 0.838 330 D CB 1.552 42.490 40.800 0.230 0.000 1.162 330 D HN 0.509 nan 8.370 nan 0.000 0.472 331 M N 2.251 121.809 119.600 -0.069 0.000 2.364 331 M HA 0.390 4.871 4.480 0.000 0.000 0.334 331 M C -1.182 174.991 176.300 -0.212 0.000 1.107 331 M CA -0.641 54.657 55.300 -0.003 0.000 0.988 331 M CB 1.537 34.138 32.600 0.002 0.000 1.673 331 M HN 0.326 nan 8.290 nan 0.000 0.441 332 Y N -0.577 119.784 120.300 0.101 0.000 2.698 332 Y HA 0.636 5.186 4.550 0.000 0.000 0.332 332 Y C -0.150 175.801 175.900 0.084 0.000 1.119 332 Y CA -1.031 57.133 58.100 0.108 0.000 1.109 332 Y CB 2.062 40.623 38.460 0.168 0.000 1.308 332 Y HN 0.442 nan 8.280 nan 0.000 0.499 333 T N 2.856 117.582 114.554 0.286 0.000 3.050 333 T HA 0.424 4.775 4.350 0.000 0.000 0.310 333 T C -1.138 173.666 174.700 0.174 0.000 0.978 333 T CA -0.588 61.620 62.100 0.180 0.000 1.013 333 T CB 0.303 69.237 68.868 0.110 0.000 1.000 333 T HN 0.287 nan 8.240 nan 0.000 0.447 334 L N 3.324 124.647 121.223 0.167 0.000 2.276 334 L HA 0.435 4.775 4.340 0.000 0.000 0.286 334 L C 0.368 177.300 176.870 0.104 0.000 1.061 334 L CA -0.326 54.604 54.840 0.150 0.000 0.807 334 L CB 1.141 43.325 42.059 0.207 0.000 1.177 334 L HN 0.585 nan 8.230 nan 0.000 0.429 335 T N 5.119 119.713 114.554 0.066 0.000 2.758 335 T HA 0.529 4.879 4.350 0.000 0.000 0.285 335 T C 0.085 174.789 174.700 0.006 0.000 0.981 335 T CA -0.256 61.870 62.100 0.043 0.000 0.965 335 T CB 0.933 69.822 68.868 0.036 0.000 0.927 335 T HN 0.281 nan 8.240 nan 0.000 0.448 336 I N 4.320 124.898 120.570 0.013 0.000 2.339 336 I HA 0.474 4.644 4.170 0.000 0.000 0.290 336 I C 0.363 176.479 176.117 -0.002 0.000 0.994 336 I CA -0.707 60.578 61.300 -0.025 0.000 1.191 336 I CB 1.137 39.154 38.000 0.028 0.000 1.343 336 I HN 0.323 nan 8.210 nan 0.000 0.458 337 R N 5.056 125.546 120.500 -0.018 0.000 2.621 337 R HA 0.591 4.932 4.340 0.000 0.000 0.292 337 R C -0.951 175.353 176.300 0.008 0.000 0.969 337 R CA -0.782 55.319 56.100 0.003 0.000 0.887 337 R CB 2.812 33.112 30.300 0.000 0.000 1.180 337 R HN 0.559 nan 8.270 nan 0.000 0.450 338 E N 1.496 121.707 120.200 0.019 0.000 2.290 338 E HA 0.403 4.754 4.350 0.000 0.000 0.274 338 E C -1.164 175.448 176.600 0.020 0.000 0.889 338 E CA -0.708 55.706 56.400 0.024 0.000 0.760 338 E CB 2.022 31.742 29.700 0.033 0.000 1.206 338 E HN 0.734 nan 8.360 nan 0.000 0.419 339 A N 2.042 124.873 122.820 0.018 0.000 2.561 339 A HA 0.401 4.721 4.320 0.000 0.000 0.234 339 A C 1.257 178.851 177.584 0.016 0.000 1.055 339 A CA 1.150 53.196 52.037 0.015 0.000 0.756 339 A CB -0.361 18.647 19.000 0.013 0.000 0.986 339 A HN 1.088 nan 8.150 nan 0.000 0.505 340 G N 0.598 109.407 108.800 0.015 0.000 2.245 340 G HA2 -0.222 3.738 3.960 0.000 0.000 0.264 340 G HA3 -0.222 3.738 3.960 0.000 0.000 0.264 340 G C 0.273 175.184 174.900 0.017 0.000 0.985 340 G CA 0.755 45.864 45.100 0.015 0.000 0.625 340 G HN 0.913 nan 8.290 nan 0.000 0.536 341 Q N 0.032 119.844 119.800 0.020 0.000 2.215 341 Q HA 0.499 4.839 4.340 0.000 0.000 0.256 341 Q C 0.236 176.252 176.000 0.027 0.000 0.972 341 Q CA -0.696 55.121 55.803 0.023 0.000 0.889 341 Q CB 1.569 30.323 28.738 0.027 0.000 1.281 341 Q HN 0.512 nan 8.270 nan 0.000 0.456 342 K N 0.673 121.092 120.400 0.031 0.000 2.322 342 K HA 0.177 4.497 4.320 0.000 0.000 0.283 342 K C -0.684 175.944 176.600 0.047 0.000 1.042 342 K CA -0.059 56.252 56.287 0.040 0.000 0.958 342 K CB 0.539 33.067 32.500 0.047 0.000 0.984 342 K HN 0.366 nan 8.250 nan 0.000 0.473 343 T N 5.217 119.798 114.554 0.045 0.000 2.888 343 T HA 0.200 4.550 4.350 0.000 0.000 0.301 343 T C -0.075 174.665 174.700 0.067 0.000 1.001 343 T CA -0.236 61.891 62.100 0.046 0.000 1.147 343 T CB 0.249 69.138 68.868 0.035 0.000 0.931 343 T HN 0.369 nan 8.240 nan 0.000 0.541 344 I N 3.195 123.809 120.570 0.074 0.000 2.498 344 I HA 0.373 4.543 4.170 0.000 0.000 0.290 344 I C 0.289 176.464 176.117 0.097 0.000 1.032 344 I CA -0.871 60.495 61.300 0.109 0.000 1.073 344 I CB 1.918 39.990 38.000 0.120 0.000 1.251 344 I HN 0.732 nan 8.210 nan 0.000 0.426 345 S N 5.455 121.213 115.700 0.097 0.000 2.503 345 S HA 0.861 5.331 4.470 0.000 0.000 0.301 345 S C -0.719 173.943 174.600 0.103 0.000 1.087 345 S CA -0.675 57.576 58.200 0.084 0.000 1.042 345 S CB 2.325 65.557 63.200 0.053 0.000 1.043 345 S HN 0.247 nan 8.310 nan 0.000 0.489 346 V N 3.551 123.533 119.914 0.113 0.000 2.540 346 V HA 0.566 4.686 4.120 0.000 0.000 0.302 346 V C -2.415 173.743 176.094 0.107 0.000 1.035 346 V CA -2.044 60.326 62.300 0.116 0.000 0.873 346 V CB 1.934 33.835 31.823 0.131 0.000 0.992 346 V HN 0.837 nan 8.190 nan 0.000 0.428 347 P HA 0.305 nan 4.420 nan 0.000 0.287 347 P C -0.821 176.529 177.300 0.084 0.000 1.281 347 P CA -0.131 63.021 63.100 0.087 0.000 0.781 347 P CB 1.610 33.347 31.700 0.062 0.000 0.903 348 V N 4.537 124.522 119.914 0.119 0.000 2.532 348 V HA 0.310 4.430 4.120 0.000 0.000 0.295 348 V C 0.430 176.597 176.094 0.123 0.000 1.041 348 V CA -0.668 61.676 62.300 0.073 0.000 0.926 348 V CB 2.127 33.993 31.823 0.072 0.000 0.992 348 V HN 0.267 nan 8.190 nan 0.000 0.457 349 V N 4.181 124.126 119.914 0.052 0.000 2.376 349 V HA 0.352 4.473 4.120 0.000 0.000 0.287 349 V C -0.337 175.817 176.094 0.100 0.000 1.015 349 V CA -0.494 61.860 62.300 0.090 0.000 0.834 349 V CB 1.152 33.005 31.823 0.051 0.000 1.001 349 V HN 0.948 nan 8.190 nan 0.000 0.428 350 H N 4.829 123.949 119.070 0.083 0.000 2.638 350 H HA 0.442 4.998 4.556 0.000 0.000 0.303 350 H C -0.956 174.454 175.328 0.137 0.000 1.034 350 H CA -0.750 55.342 56.048 0.073 0.000 1.225 350 H CB 1.828 31.720 29.762 0.216 0.000 1.394 350 H HN 0.445 nan 8.280 nan 0.000 0.477 351 V N 6.373 126.319 119.914 0.053 0.000 2.229 351 V HA 0.011 4.131 4.120 0.000 0.000 0.245 351 V C 1.645 177.679 176.094 -0.100 0.000 1.243 351 V CA 0.730 63.036 62.300 0.011 0.000 1.176 351 V CB 0.207 32.147 31.823 0.194 0.000 1.323 351 V HN 1.042 nan 8.190 nan 0.000 0.499 352 G N 3.792 112.334 108.800 -0.431 0.000 2.527 352 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 352 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 352 G C 0.768 175.690 174.900 0.037 0.000 1.117 352 G CA 0.594 45.522 45.100 -0.287 0.000 0.759 352 G HN 0.763 nan 8.290 nan 0.000 0.556 353 N N -1.206 117.537 118.700 0.071 0.000 2.644 353 N HA 0.073 4.813 4.740 0.000 0.000 0.313 353 N C -1.303 174.322 175.510 0.192 0.000 1.863 353 N CA -1.032 52.089 53.050 0.118 0.000 0.918 353 N CB 0.014 38.538 38.487 0.062 0.000 1.320 353 N HN 0.161 nan 8.380 nan 0.000 0.490 354 W N 2.625 123.946 121.300 0.035 0.000 2.299 354 W HA 0.542 5.203 4.660 0.001 0.000 0.319 354 W C -2.829 173.721 176.519 0.051 0.000 1.008 354 W CA -2.659 54.708 57.345 0.037 0.000 1.384 354 W CB 0.962 30.444 29.460 0.037 0.000 1.220 354 W HN 0.048 nan 8.180 nan 0.000 0.402 355 P HA -0.060 nan 4.420 nan 0.000 0.267 355 P C -0.057 177.337 177.300 0.157 0.000 1.200 355 P CA 0.413 63.657 63.100 0.239 0.000 0.772 355 P CB 0.785 32.606 31.700 0.201 0.000 0.855 356 D N 2.262 122.690 120.400 0.047 0.000 2.399 356 D HA -0.039 4.601 4.640 0.000 0.000 0.241 356 D C 0.645 176.940 176.300 -0.009 0.000 1.133 356 D CA 0.655 54.630 54.000 -0.043 0.000 0.890 356 D CB 0.252 41.016 40.800 -0.061 0.000 1.201 356 D HN 0.364 nan 8.370 nan 0.000 0.432 357 Q N -0.366 119.410 119.800 -0.040 0.000 2.416 357 Q HA -0.178 4.162 4.340 0.000 0.000 0.235 357 Q C -0.037 176.004 176.000 0.069 0.000 0.773 357 Q CA 1.350 57.152 55.803 -0.001 0.000 1.286 357 Q CB -2.773 25.958 28.738 -0.012 0.000 1.556 357 Q HN 0.745 nan 8.270 nan 0.000 0.650 358 T N -2.847 111.799 114.554 0.154 0.000 2.926 358 T HA 0.854 5.205 4.350 0.000 0.000 0.289 358 T C -0.328 174.664 174.700 0.487 0.000 1.054 358 T CA -0.351 61.907 62.100 0.263 0.000 1.015 358 T CB 2.623 71.651 68.868 0.267 0.000 1.167 358 T HN 0.369 nan 8.240 nan 0.000 0.526 359 A N 1.366 124.395 122.820 0.348 0.000 2.318 359 A HA 0.725 5.046 4.320 0.000 0.000 0.317 359 A C 0.289 177.873 177.584 0.000 0.000 1.159 359 A CA -0.872 51.367 52.037 0.337 0.000 0.799 359 A CB 0.725 19.836 19.000 0.185 0.000 1.194 359 A HN 1.420 nan 8.150 nan 0.000 0.479 360 V N 1.698 121.356 119.914 -0.427 0.000 2.881 360 V HA 0.609 4.729 4.120 0.000 0.000 0.303 360 V C 0.835 176.757 176.094 -0.288 0.000 1.070 360 V CA -0.132 61.813 62.300 -0.591 0.000 1.074 360 V CB 0.725 31.907 31.823 -1.070 0.000 1.012 360 V HN 1.276 nan 8.190 nan 0.000 0.482 361 S N 2.671 118.245 115.700 -0.209 0.000 2.587 361 S HA 0.093 4.564 4.470 0.000 0.000 0.260 361 S C 1.258 175.789 174.600 -0.115 0.000 1.353 361 S CA 0.348 58.474 58.200 -0.124 0.000 0.995 361 S CB 0.580 63.721 63.200 -0.099 0.000 0.912 361 S HN 0.971 nan 8.310 nan 0.000 0.568 362 S N 1.291 116.949 115.700 -0.071 0.000 2.377 362 S HA -0.163 4.308 4.470 0.000 0.000 0.224 362 S C 1.938 176.501 174.600 -0.062 0.000 1.042 362 S CA 1.462 59.630 58.200 -0.054 0.000 1.086 362 S CB -0.815 62.358 63.200 -0.044 0.000 0.995 362 S HN 0.795 nan 8.310 nan 0.000 0.428 363 E N 0.743 120.906 120.200 -0.063 0.000 2.070 363 E HA -0.128 4.222 4.350 0.000 0.000 0.197 363 E C 2.252 178.809 176.600 -0.073 0.000 1.004 363 E CA 1.052 57.416 56.400 -0.059 0.000 0.805 363 E CB -0.618 29.050 29.700 -0.054 0.000 0.744 363 E HN 0.399 nan 8.360 nan 0.000 0.451 364 V N 0.735 120.586 119.914 -0.105 0.000 2.515 364 V HA -0.193 3.927 4.120 0.000 0.000 0.250 364 V C 2.300 178.314 176.094 -0.132 0.000 1.058 364 V CA 1.948 64.169 62.300 -0.133 0.000 1.064 364 V CB -0.839 30.859 31.823 -0.208 0.000 0.675 364 V HN 0.238 nan 8.190 nan 0.000 0.461 365 T N 1.204 115.680 114.554 -0.130 0.000 2.777 365 T HA -0.191 4.159 4.350 0.000 0.000 0.266 365 T C 1.862 176.545 174.700 -0.028 0.000 1.040 365 T CA 1.874 63.925 62.100 -0.082 0.000 1.141 365 T CB -0.228 68.611 68.868 -0.049 0.000 0.868 365 T HN 0.748 nan 8.240 nan 0.000 0.444 366 K N 1.908 122.290 120.400 -0.030 0.000 2.103 366 K HA 0.269 4.589 4.320 0.000 0.000 0.204 366 K C 2.491 179.083 176.600 -0.014 0.000 1.052 366 K CA 1.066 57.345 56.287 -0.014 0.000 0.945 366 K CB -0.445 32.044 32.500 -0.018 0.000 0.722 366 K HN 0.219 nan 8.250 nan 0.000 0.443 367 A N 1.653 124.456 122.820 -0.027 0.000 1.908 367 A HA -0.121 4.199 4.320 0.000 0.000 0.218 367 A C 2.202 179.777 177.584 -0.014 0.000 1.181 367 A CA 1.541 53.563 52.037 -0.025 0.000 0.627 367 A CB -0.674 18.303 19.000 -0.039 0.000 0.818 367 A HN 0.345 nan 8.150 nan 0.000 0.445 368 L N -0.302 120.912 121.223 -0.015 0.000 2.027 368 L HA 0.008 4.348 4.340 0.000 0.000 0.206 368 L C 2.717 179.605 176.870 0.030 0.000 1.074 368 L CA 2.167 57.014 54.840 0.011 0.000 0.745 368 L CB -1.094 40.980 42.059 0.024 0.000 0.898 368 L HN 0.359 nan 8.230 nan 0.000 0.433 369 A N -0.944 121.895 122.820 0.032 0.000 1.884 369 A HA -0.283 4.037 4.320 0.000 0.000 0.219 369 A C 2.362 179.962 177.584 0.027 0.000 1.197 369 A CA 2.586 54.645 52.037 0.036 0.000 0.637 369 A CB -1.223 17.797 19.000 0.033 0.000 0.827 369 A HN 0.591 nan 8.150 nan 0.000 0.450 370 S N -0.492 115.218 115.700 0.017 0.000 2.368 370 S HA -0.146 4.324 4.470 0.000 0.000 0.225 370 S C 1.814 176.423 174.600 0.015 0.000 1.030 370 S CA 1.399 59.607 58.200 0.013 0.000 0.999 370 S CB -0.487 62.716 63.200 0.006 0.000 0.844 370 S HN 0.513 nan 8.310 nan 0.000 0.459 371 L N 1.933 123.164 121.223 0.015 0.000 2.131 371 L HA 0.028 4.368 4.340 0.000 0.000 0.210 371 L C 2.052 178.936 176.870 0.023 0.000 1.092 371 L CA 1.364 56.213 54.840 0.016 0.000 0.759 371 L CB -0.516 41.552 42.059 0.015 0.000 0.903 371 L HN 0.128 nan 8.230 nan 0.000 0.435 372 V N -0.446 119.484 119.914 0.028 0.000 2.407 372 V HA -0.178 3.942 4.120 0.000 0.000 0.245 372 V C 2.213 178.325 176.094 0.029 0.000 1.041 372 V CA 1.632 63.950 62.300 0.031 0.000 1.040 372 V CB -0.665 31.180 31.823 0.036 0.000 0.671 372 V HN 0.402 nan 8.190 nan 0.000 0.455 373 D N -0.216 120.200 120.400 0.027 0.000 2.084 373 D HA -0.225 4.415 4.640 0.000 0.000 0.194 373 D C 2.135 178.450 176.300 0.024 0.000 0.990 373 D CA 1.605 55.620 54.000 0.026 0.000 0.826 373 D CB -0.281 40.533 40.800 0.023 0.000 0.971 373 D HN 0.487 nan 8.370 nan 0.000 0.453 374 Q N 0.149 119.961 119.800 0.020 0.000 2.112 374 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 374 Q C 1.792 177.804 176.000 0.019 0.000 0.987 374 Q CA 1.938 57.751 55.803 0.017 0.000 0.858 374 Q CB 0.008 28.754 28.738 0.013 0.000 0.905 374 Q HN 0.177 nan 8.270 nan 0.000 0.420 375 T N 0.281 114.849 114.554 0.023 0.000 2.857 375 T HA -0.050 4.300 4.350 0.000 0.000 0.266 375 T C 1.720 176.439 174.700 0.032 0.000 1.048 375 T CA 0.900 63.015 62.100 0.025 0.000 1.139 375 T CB -0.328 68.557 68.868 0.029 0.000 0.874 375 T HN 0.469 nan 8.240 nan 0.000 0.455 376 A N 1.950 124.791 122.820 0.036 0.000 1.851 376 A HA -0.189 4.131 4.320 0.000 0.000 0.216 376 A C 2.214 179.827 177.584 0.049 0.000 1.195 376 A CA 1.825 53.889 52.037 0.046 0.000 0.622 376 A CB -0.695 18.330 19.000 0.042 0.000 0.831 376 A HN 0.539 nan 8.150 nan 0.000 0.444 377 E N -1.039 119.183 120.200 0.038 0.000 2.077 377 E HA -0.138 4.212 4.350 0.000 0.000 0.193 377 E C 2.110 178.726 176.600 0.027 0.000 0.989 377 E CA 1.621 58.042 56.400 0.034 0.000 0.800 377 E CB -0.310 29.406 29.700 0.025 0.000 0.746 377 E HN 0.628 nan 8.360 nan 0.000 0.452 378 T N 0.831 115.395 114.554 0.018 0.000 2.759 378 T HA -0.186 4.165 4.350 0.000 0.000 0.269 378 T C 1.832 176.527 174.700 -0.007 0.000 1.042 378 T CA 1.604 63.707 62.100 0.004 0.000 1.140 378 T CB -0.076 68.792 68.868 0.001 0.000 0.864 378 T HN -0.003 nan 8.240 nan 0.000 0.455 379 K N 0.808 121.212 120.400 0.007 0.000 2.098 379 K HA 0.168 4.488 4.320 0.000 0.000 0.203 379 K C 2.398 179.024 176.600 0.043 0.000 1.051 379 K CA 0.756 57.034 56.287 -0.014 0.000 0.957 379 K CB -0.048 32.467 32.500 0.024 0.000 0.738 379 K HN 0.051 nan 8.250 nan 0.000 0.447 380 R N 0.392 120.961 120.500 0.114 0.000 2.083 380 R HA -0.146 4.194 4.340 0.000 0.000 0.237 380 R C 2.067 178.440 176.300 0.121 0.000 1.137 380 R CA 1.999 58.200 56.100 0.169 0.000 0.951 380 R CB -0.516 29.846 30.300 0.104 0.000 0.851 380 R HN 0.285 nan 8.270 nan 0.000 0.434 381 N N -0.127 118.608 118.700 0.057 0.000 2.205 381 N HA -0.207 4.533 4.740 0.000 0.000 0.186 381 N C 1.667 177.183 175.510 0.010 0.000 1.015 381 N CA 1.373 54.442 53.050 0.032 0.000 0.862 381 N CB -0.065 38.430 38.487 0.014 0.000 0.986 381 N HN 0.131 nan 8.380 nan 0.000 0.429 382 M N -0.697 118.878 119.600 -0.042 0.000 2.132 382 M HA -0.138 4.342 4.480 0.000 0.000 0.263 382 M C 0.995 177.227 176.300 -0.113 0.000 1.065 382 M CA 1.541 56.770 55.300 -0.118 0.000 1.122 382 M CB -0.708 31.755 32.600 -0.228 0.000 1.365 382 M HN 0.223 nan 8.290 nan 0.000 0.411 383 Y N 0.647 120.954 120.300 0.012 0.000 2.314 383 Y HA -0.105 4.445 4.550 0.000 0.000 0.293 383 Y C 2.523 178.429 175.900 0.009 0.000 1.129 383 Y CA 1.575 59.682 58.100 0.011 0.000 1.201 383 Y CB -0.645 37.822 38.460 0.012 0.000 0.999 383 Y HN 0.385 nan 8.280 nan 0.000 0.541 384 E N 0.108 120.405 120.200 0.161 0.000 2.031 384 E HA -0.203 4.147 4.350 0.000 0.000 0.193 384 E C 2.176 178.814 176.600 0.062 0.000 0.994 384 E CA 1.688 58.145 56.400 0.094 0.000 0.800 384 E CB -0.136 29.605 29.700 0.068 0.000 0.752 384 E HN 0.456 nan 8.360 nan 0.000 0.447 385 S N -0.169 115.555 115.700 0.041 0.000 2.595 385 S HA -0.012 4.459 4.470 0.000 0.000 0.235 385 S C 1.516 176.133 174.600 0.027 0.000 0.974 385 S CA 0.500 58.715 58.200 0.025 0.000 0.942 385 S CB 0.105 63.310 63.200 0.009 0.000 0.766 385 S HN 0.051 nan 8.310 nan 0.000 0.536 386 K N 0.430 120.857 120.400 0.046 0.000 2.367 386 K HA 0.257 4.577 4.320 0.000 0.000 0.194 386 K C 1.369 178.006 176.600 0.061 0.000 1.027 386 K CA 0.611 56.929 56.287 0.052 0.000 1.075 386 K CB 0.012 32.553 32.500 0.068 0.000 0.845 386 K HN 0.560 nan 8.250 nan 0.000 0.529 387 G N 1.843 110.681 108.800 0.062 0.000 2.148 387 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 387 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 387 G C 0.162 175.094 174.900 0.054 0.000 0.981 387 G CA 0.668 45.797 45.100 0.049 0.000 0.670 387 G HN 0.297 nan 8.290 nan 0.000 0.528 388 S N 0.335 116.086 115.700 0.086 0.000 2.546 388 S HA 0.411 4.881 4.470 0.000 0.000 0.290 388 S C 1.906 176.513 174.600 0.012 0.000 1.290 388 S CA 0.878 59.114 58.200 0.060 0.000 1.069 388 S CB 0.589 63.846 63.200 0.095 0.000 0.846 388 S HN 1.411 nan 8.310 nan 0.000 0.495 389 S N 4.435 120.130 115.700 -0.009 0.000 2.515 389 S HA 0.018 4.488 4.470 0.000 0.000 0.231 389 S C 1.848 176.422 174.600 -0.044 0.000 0.987 389 S CA 0.438 58.626 58.200 -0.020 0.000 0.936 389 S CB -0.463 62.727 63.200 -0.017 0.000 0.766 389 S HN 0.932 nan 8.310 nan 0.000 0.528 390 A N 1.486 124.258 122.820 -0.081 0.000 2.178 390 A HA 0.087 4.407 4.320 0.000 0.000 0.218 390 A C 2.126 179.656 177.584 -0.091 0.000 1.157 390 A CA 1.266 53.233 52.037 -0.117 0.000 0.689 390 A CB -0.856 18.009 19.000 -0.226 0.000 0.787 390 A HN 0.481 nan 8.150 nan 0.000 0.465 391 V N -0.624 119.257 119.914 -0.055 0.000 2.548 391 V HA -0.164 3.956 4.120 0.000 0.000 0.249 391 V C 2.889 178.971 176.094 -0.021 0.000 1.055 391 V CA 1.561 63.847 62.300 -0.023 0.000 1.065 391 V CB -1.345 30.484 31.823 0.010 0.000 0.681 391 V HN 0.576 nan 8.190 nan 0.000 0.462 392 A N -0.072 122.733 122.820 -0.024 0.000 1.835 392 A HA -0.168 4.152 4.320 0.000 0.000 0.215 392 A C 1.342 178.906 177.584 -0.033 0.000 1.199 392 A CA 1.251 53.274 52.037 -0.023 0.000 0.615 392 A CB -0.598 18.388 19.000 -0.022 0.000 0.838 392 A HN 0.497 nan 8.150 nan 0.000 0.444 393 D N 0.232 120.607 120.400 -0.043 0.000 2.533 393 D HA 0.021 4.661 4.640 0.000 0.000 0.236 393 D C -0.224 176.040 176.300 -0.060 0.000 1.137 393 D CA 0.284 54.251 54.000 -0.054 0.000 0.867 393 D CB 0.519 41.284 40.800 -0.058 0.000 1.170 393 D HN 0.183 nan 8.370 nan 0.000 0.474 394 D N 0.884 121.239 120.400 -0.074 0.000 2.340 394 D HA -0.051 4.589 4.640 0.000 0.000 0.220 394 D C 1.429 177.647 176.300 -0.137 0.000 1.039 394 D CA 0.405 54.352 54.000 -0.088 0.000 0.866 394 D CB 0.225 40.970 40.800 -0.092 0.000 0.913 394 D HN 0.376 nan 8.370 nan 0.000 0.523 395 S N -1.387 114.221 115.700 -0.153 0.000 2.524 395 S HA 0.186 4.656 4.470 0.000 0.000 0.215 395 S C 0.879 175.458 174.600 -0.034 0.000 0.986 395 S CA -0.252 57.813 58.200 -0.224 0.000 0.911 395 S CB 0.860 63.914 63.200 -0.244 0.000 0.805 395 S HN -0.068 nan 8.310 nan 0.000 0.501 396 K N 0.589 120.967 120.400 -0.037 0.000 2.303 396 K HA 0.593 4.913 4.320 0.000 0.000 0.233 396 K C -0.305 176.280 176.600 -0.025 0.000 1.046 396 K CA -1.093 55.180 56.287 -0.024 0.000 0.895 396 K CB 0.709 33.169 32.500 -0.067 0.000 1.220 396 K HN 0.047 nan 8.250 nan 0.000 0.470 397 L N 0.912 122.111 121.223 -0.040 0.000 3.678 397 L HA -0.307 4.033 4.340 0.000 0.000 0.425 397 L C -0.515 176.367 176.870 0.021 0.000 1.240 397 L CA 0.604 55.434 54.840 -0.016 0.000 0.876 397 L CB -1.621 40.424 42.059 -0.024 0.000 1.766 397 L HN 0.532 nan 8.230 nan 0.000 0.917 398 R N -0.169 120.352 120.500 0.034 0.000 2.589 398 R HA 0.546 4.886 4.340 0.000 0.000 0.293 398 R C -2.425 173.901 176.300 0.043 0.000 0.963 398 R CA -2.006 54.123 56.100 0.048 0.000 0.905 398 R CB 0.925 31.272 30.300 0.079 0.000 1.144 398 R HN -0.188 nan 8.270 nan 0.000 0.459 399 P HA 0.015 nan 4.420 nan 0.000 0.271 399 P C -0.702 176.613 177.300 0.026 0.000 1.226 399 P CA -0.036 63.084 63.100 0.033 0.000 0.765 399 P CB 0.667 32.387 31.700 0.034 0.000 0.835 400 V N 6.381 126.303 119.914 0.013 0.000 2.407 400 V HA 0.319 4.439 4.120 0.000 0.000 0.278 400 V C 0.467 176.571 176.094 0.016 0.000 1.037 400 V CA -0.079 62.225 62.300 0.007 0.000 0.900 400 V CB 0.687 32.500 31.823 -0.017 0.000 0.983 400 V HN 0.376 nan 8.190 nan 0.000 0.459 401 I N 5.195 125.783 120.570 0.029 0.000 2.608 401 I HA 0.693 4.863 4.170 0.000 0.000 0.295 401 I C -0.534 175.628 176.117 0.075 0.000 1.049 401 I CA -0.288 61.018 61.300 0.010 0.000 1.063 401 I CB 2.131 40.136 38.000 0.008 0.000 1.248 401 I HN 0.966 nan 8.210 nan 0.000 0.424 402 H N 3.374 122.405 119.070 -0.064 0.000 3.068 402 H HA 0.714 5.270 4.556 0.000 0.000 0.342 402 H C -0.821 174.469 175.328 -0.064 0.000 1.284 402 H CA -1.071 54.935 56.048 -0.069 0.000 1.181 402 H CB 0.894 30.605 29.762 -0.084 0.000 1.898 402 H HN 0.699 nan 8.280 nan 0.000 0.540 403 C N 1.268 120.678 119.300 0.183 0.000 3.070 403 C HA 0.584 5.045 4.460 0.000 0.000 0.076 403 C C 1.799 176.978 174.990 0.315 0.000 2.295 403 C CA -0.150 58.943 59.018 0.124 0.000 1.731 403 C CB 0.359 28.058 27.740 -0.067 0.000 2.780 403 C HN 0.939 nan 8.230 nan 0.000 0.381 404 R N 0.694 121.291 120.500 0.163 0.000 2.024 404 R HA 0.281 4.621 4.340 0.000 0.000 0.216 404 R C 2.085 178.471 176.300 0.142 0.000 1.259 404 R CA 1.286 57.487 56.100 0.168 0.000 1.001 404 R CB -0.601 29.747 30.300 0.081 0.000 0.881 404 R HN 0.740 nan 8.270 nan 0.000 0.459 405 A N -0.535 122.380 122.820 0.158 0.000 2.195 405 A HA 0.227 4.547 4.320 0.000 0.000 0.210 405 A C 1.166 178.787 177.584 0.062 0.000 1.165 405 A CA 0.827 52.964 52.037 0.167 0.000 0.806 405 A CB 0.213 19.400 19.000 0.312 0.000 0.847 405 A HN 0.659 nan 8.150 nan 0.000 0.482 406 G N -1.073 107.753 108.800 0.044 0.000 2.143 406 G HA2 -0.232 3.728 3.960 0.000 0.000 0.248 406 G HA3 -0.232 3.728 3.960 0.000 0.000 0.248 406 G C 0.898 175.802 174.900 0.008 0.000 0.991 406 G CA 0.968 46.083 45.100 0.024 0.000 0.689 406 G HN 1.691 nan 8.290 nan 0.000 0.522 407 V N -3.907 116.007 119.914 0.001 0.000 3.548 407 V HA 0.689 4.809 4.120 0.000 0.000 0.279 407 V C 1.700 177.780 176.094 -0.024 0.000 1.446 407 V CA 1.440 63.739 62.300 -0.001 0.000 1.023 407 V CB 0.122 31.951 31.823 0.010 0.000 0.820 407 V HN 0.837 nan 8.190 nan 0.000 0.438 408 G N 0.871 109.635 108.800 -0.060 0.000 2.680 408 G HA2 0.112 4.072 3.960 0.000 0.000 0.224 408 G HA3 0.112 4.072 3.960 0.000 0.000 0.224 408 G C 1.451 176.246 174.900 -0.174 0.000 1.454 408 G CA 0.352 45.393 45.100 -0.098 0.000 0.900 408 G HN 0.325 nan 8.290 nan 0.000 0.570 409 R N -0.053 120.229 120.500 -0.363 0.000 2.092 409 R HA 0.013 4.353 4.340 0.000 0.000 0.231 409 R C 2.808 178.871 176.300 -0.394 0.000 1.119 409 R CA 1.616 57.272 56.100 -0.740 0.000 0.970 409 R CB -0.504 29.020 30.300 -1.294 0.000 0.864 409 R HN 0.298 nan 8.270 nan 0.000 0.440 410 T N 0.843 115.274 114.554 -0.205 0.000 2.684 410 T HA -0.172 4.178 4.350 0.000 0.000 0.267 410 T C 1.903 176.594 174.700 -0.016 0.000 1.036 410 T CA 1.477 63.532 62.100 -0.075 0.000 1.148 410 T CB -0.269 68.580 68.868 -0.032 0.000 0.863 410 T HN 0.395 nan 8.240 nan 0.000 0.436 411 A N 1.384 124.195 122.820 -0.014 0.000 1.841 411 A HA -0.237 4.083 4.320 0.000 0.000 0.216 411 A C 2.271 179.886 177.584 0.051 0.000 1.199 411 A CA 2.271 54.320 52.037 0.021 0.000 0.621 411 A CB -1.114 17.898 19.000 0.019 0.000 0.835 411 A HN 0.594 nan 8.150 nan 0.000 0.445 412 Q N -1.009 118.835 119.800 0.074 0.000 2.118 412 Q HA -0.261 4.079 4.340 0.000 0.000 0.211 412 Q C 1.944 178.041 176.000 0.162 0.000 0.998 412 Q CA 2.236 58.126 55.803 0.146 0.000 0.872 412 Q CB -0.349 28.545 28.738 0.261 0.000 0.925 412 Q HN 0.519 nan 8.270 nan 0.000 0.414 413 L N 0.450 121.778 121.223 0.175 0.000 2.017 413 L HA -0.127 4.214 4.340 0.000 0.000 0.208 413 L C 2.145 179.072 176.870 0.094 0.000 1.073 413 L CA 1.669 56.604 54.840 0.157 0.000 0.745 413 L CB -0.492 41.660 42.059 0.154 0.000 0.894 413 L HN 0.397 nan 8.230 nan 0.000 0.432 414 I N -0.556 120.056 120.570 0.070 0.000 2.264 414 I HA -0.239 3.932 4.170 0.000 0.000 0.248 414 I C 2.339 178.488 176.117 0.053 0.000 1.111 414 I CA 1.314 62.647 61.300 0.054 0.000 1.382 414 I CB -0.950 37.076 38.000 0.044 0.000 1.060 414 I HN 0.446 nan 8.210 nan 0.000 0.418 415 G N 0.123 108.958 108.800 0.059 0.000 2.471 415 G HA2 -0.109 3.852 3.960 0.000 0.000 0.219 415 G HA3 -0.109 3.852 3.960 0.000 0.000 0.219 415 G C 1.709 176.639 174.900 0.051 0.000 1.125 415 G CA 0.721 45.853 45.100 0.054 0.000 0.775 415 G HN 0.495 nan 8.290 nan 0.000 0.548 416 A N 0.034 122.889 122.820 0.058 0.000 2.081 416 A HA 0.384 4.705 4.320 0.000 0.000 0.214 416 A C 2.286 179.894 177.584 0.040 0.000 1.158 416 A CA 0.655 52.720 52.037 0.047 0.000 0.724 416 A CB -0.111 18.920 19.000 0.051 0.000 0.826 416 A HN 0.346 nan 8.150 nan 0.000 0.463 417 M N -1.052 118.574 119.600 0.044 0.000 2.236 417 M HA -0.089 4.391 4.480 0.000 0.000 0.266 417 M C 2.399 178.718 176.300 0.032 0.000 1.070 417 M CA 1.254 56.576 55.300 0.037 0.000 1.137 417 M CB -0.495 32.129 32.600 0.040 0.000 1.378 417 M HN 0.669 nan 8.290 nan 0.000 0.426 418 C N 1.272 120.593 119.300 0.034 0.000 2.425 418 C HA -0.114 4.346 4.460 0.000 0.000 0.277 418 C C 2.500 177.507 174.990 0.028 0.000 1.280 418 C CA 0.817 59.854 59.018 0.031 0.000 1.744 418 C CB -0.646 27.114 27.740 0.033 0.000 1.989 418 C HN 0.539 nan 8.230 nan 0.000 0.491 419 M N 0.946 120.563 119.600 0.028 0.000 2.619 419 M HA 0.023 4.503 4.480 0.000 0.000 0.251 419 M C 1.177 177.489 176.300 0.019 0.000 1.106 419 M CA 0.698 56.013 55.300 0.024 0.000 1.086 419 M CB -0.591 32.024 32.600 0.024 0.000 1.465 419 M HN 0.420 nan 8.290 nan 0.000 0.506 420 N N 0.538 119.250 118.700 0.020 0.000 2.422 420 N HA -0.008 4.732 4.740 0.000 0.000 0.181 420 N C -0.073 175.447 175.510 0.016 0.000 1.080 420 N CA 0.487 53.547 53.050 0.016 0.000 0.893 420 N CB 0.209 38.707 38.487 0.018 0.000 0.973 420 N HN 0.172 nan 8.380 nan 0.000 0.456 421 D N -0.383 120.027 120.400 0.017 0.000 2.313 421 D HA 0.060 4.701 4.640 0.000 0.000 0.239 421 D C 0.856 177.165 176.300 0.015 0.000 1.142 421 D CA -0.006 54.004 54.000 0.016 0.000 0.847 421 D CB 1.055 41.865 40.800 0.018 0.000 1.082 421 D HN 0.174 nan 8.370 nan 0.000 0.480 422 S N 4.072 119.780 115.700 0.013 0.000 2.399 422 S HA -0.173 4.297 4.470 0.000 0.000 0.231 422 S C 1.694 176.301 174.600 0.012 0.000 1.022 422 S CA 0.597 58.804 58.200 0.012 0.000 0.983 422 S CB 0.009 63.215 63.200 0.010 0.000 0.803 422 S HN 0.502 nan 8.310 nan 0.000 0.480 423 R N 1.745 122.252 120.500 0.012 0.000 2.120 423 R HA 0.107 4.447 4.340 0.000 0.000 0.234 423 R C 0.442 176.750 176.300 0.012 0.000 1.123 423 R CA 1.122 57.228 56.100 0.010 0.000 0.975 423 R CB -0.404 29.902 30.300 0.009 0.000 0.866 423 R HN 0.388 nan 8.270 nan 0.000 0.446 424 N N 0.908 119.616 118.700 0.014 0.000 2.652 424 N HA 0.021 4.761 4.740 0.000 0.000 0.259 424 N C -0.657 174.863 175.510 0.018 0.000 1.240 424 N CA 0.273 53.333 53.050 0.016 0.000 0.951 424 N CB 0.556 39.054 38.487 0.019 0.000 1.281 424 N HN -0.019 nan 8.380 nan 0.000 0.507 425 S N 0.546 116.256 115.700 0.016 0.000 2.576 425 S HA 0.087 4.557 4.470 0.000 0.000 0.276 425 S C 0.795 175.406 174.600 0.018 0.000 1.339 425 S CA -0.037 58.173 58.200 0.018 0.000 1.039 425 S CB 0.676 63.885 63.200 0.015 0.000 0.902 425 S HN 0.316 nan 8.310 nan 0.000 0.516 426 Q N -0.659 119.154 119.800 0.023 0.000 2.411 426 Q HA -0.237 4.104 4.340 0.000 0.000 0.149 426 Q C -0.012 176.002 176.000 0.024 0.000 0.722 426 Q CA 0.912 56.728 55.803 0.023 0.000 1.279 426 Q CB -1.775 26.973 28.738 0.017 0.000 1.189 426 Q HN 0.710 nan 8.270 nan 0.000 1.014 427 L N 3.159 124.397 121.223 0.024 0.000 2.660 427 L HA 0.119 4.459 4.340 0.000 0.000 0.272 427 L C 0.830 177.719 176.870 0.032 0.000 1.194 427 L CA 0.847 55.702 54.840 0.024 0.000 0.945 427 L CB 0.445 42.518 42.059 0.024 0.000 1.212 427 L HN 0.319 nan 8.230 nan 0.000 0.490 428 S N 3.333 119.051 115.700 0.031 0.000 2.655 428 S HA 0.274 4.744 4.470 0.000 0.000 0.265 428 S C 1.302 175.928 174.600 0.043 0.000 1.240 428 S CA -0.335 57.889 58.200 0.040 0.000 0.986 428 S CB 1.174 64.392 63.200 0.029 0.000 0.985 428 S HN 0.448 nan 8.310 nan 0.000 0.562 429 V N 0.960 120.907 119.914 0.053 0.000 2.343 429 V HA -0.146 3.974 4.120 0.000 0.000 0.247 429 V C 2.771 178.889 176.094 0.040 0.000 1.051 429 V CA 2.230 64.561 62.300 0.052 0.000 1.036 429 V CB -1.388 30.475 31.823 0.067 0.000 0.654 429 V HN 1.022 nan 8.190 nan 0.000 0.451 430 E N 0.204 120.424 120.200 0.034 0.000 2.070 430 E HA -0.308 4.042 4.350 0.000 0.000 0.197 430 E C 1.959 178.573 176.600 0.024 0.000 1.004 430 E CA 1.909 58.325 56.400 0.026 0.000 0.805 430 E CB -0.138 29.573 29.700 0.019 0.000 0.744 430 E HN 0.617 nan 8.360 nan 0.000 0.451 431 D N 0.125 120.539 120.400 0.023 0.000 2.097 431 D HA -0.173 4.467 4.640 0.000 0.000 0.197 431 D C 2.048 178.363 176.300 0.025 0.000 0.984 431 D CA 1.028 55.041 54.000 0.021 0.000 0.826 431 D CB -0.221 40.590 40.800 0.019 0.000 0.973 431 D HN 0.290 nan 8.370 nan 0.000 0.460 432 M N 0.714 120.331 119.600 0.029 0.000 2.073 432 M HA -0.207 4.274 4.480 0.000 0.000 0.258 432 M C 2.167 178.486 176.300 0.032 0.000 1.070 432 M CA 1.511 56.830 55.300 0.032 0.000 1.103 432 M CB -0.021 32.601 32.600 0.036 0.000 1.321 432 M HN -0.142 nan 8.290 nan 0.000 0.405 433 V N -0.454 119.480 119.914 0.033 0.000 2.427 433 V HA -0.218 3.902 4.120 0.000 0.000 0.248 433 V C 2.279 178.391 176.094 0.031 0.000 1.051 433 V CA 2.007 64.327 62.300 0.033 0.000 1.048 433 V CB -0.655 31.189 31.823 0.034 0.000 0.666 433 V HN 0.510 nan 8.190 nan 0.000 0.456 434 S N -0.588 115.128 115.700 0.028 0.000 2.402 434 S HA -0.205 4.265 4.470 0.000 0.000 0.229 434 S C 1.978 176.592 174.600 0.025 0.000 1.021 434 S CA 1.278 59.493 58.200 0.025 0.000 0.974 434 S CB -0.197 63.015 63.200 0.020 0.000 0.800 434 S HN 0.684 nan 8.310 nan 0.000 0.484 435 Q N 0.386 120.201 119.800 0.025 0.000 2.137 435 Q HA 0.122 4.463 4.340 0.000 0.000 0.198 435 Q C 2.192 178.210 176.000 0.029 0.000 0.960 435 Q CA 0.858 56.675 55.803 0.024 0.000 0.847 435 Q CB -0.231 28.520 28.738 0.022 0.000 0.915 435 Q HN 0.522 nan 8.270 nan 0.000 0.448 436 M N 0.167 119.787 119.600 0.033 0.000 2.086 436 M HA -0.181 4.300 4.480 0.000 0.000 0.261 436 M C 2.171 178.495 176.300 0.041 0.000 1.067 436 M CA 1.601 56.923 55.300 0.037 0.000 1.116 436 M CB -0.337 32.285 32.600 0.036 0.000 1.348 436 M HN 0.100 nan 8.290 nan 0.000 0.407 437 R N -0.253 120.272 120.500 0.041 0.000 2.096 437 R HA -0.085 4.255 4.340 0.000 0.000 0.235 437 R C 2.116 178.449 176.300 0.055 0.000 1.127 437 R CA 1.136 57.267 56.100 0.050 0.000 0.968 437 R CB -0.333 29.994 30.300 0.045 0.000 0.861 437 R HN 0.215 nan 8.270 nan 0.000 0.440 438 V N 0.733 120.669 119.914 0.036 0.000 2.719 438 V HA -0.162 3.959 4.120 0.000 0.000 0.252 438 V C 1.621 177.721 176.094 0.011 0.000 1.065 438 V CA 1.547 63.858 62.300 0.020 0.000 1.086 438 V CB -0.148 31.681 31.823 0.009 0.000 0.700 438 V HN 0.373 nan 8.190 nan 0.000 0.467 439 Q N -1.152 118.663 119.800 0.026 0.000 2.356 439 Q HA 0.143 4.484 4.340 0.000 0.000 0.205 439 Q C 2.036 178.060 176.000 0.040 0.000 0.901 439 Q CA 0.266 56.085 55.803 0.027 0.000 0.938 439 Q CB 0.542 29.302 28.738 0.036 0.000 1.081 439 Q HN 0.515 nan 8.270 nan 0.000 0.517 440 R N 0.118 120.654 120.500 0.059 0.000 3.007 440 R HA 0.094 4.434 4.340 0.000 0.000 0.162 440 R C -0.701 175.699 176.300 0.166 0.000 1.083 440 R CA 1.086 57.236 56.100 0.083 0.000 1.093 440 R CB 0.803 31.137 30.300 0.057 0.000 1.305 440 R HN 0.305 nan 8.270 nan 0.000 0.511 441 N N -3.096 115.696 118.700 0.154 0.000 3.533 441 N HA 0.097 4.837 4.740 0.000 0.000 0.229 441 N C -0.124 175.452 175.510 0.110 0.000 1.418 441 N CA -0.224 52.943 53.050 0.196 0.000 0.880 441 N CB 0.428 38.977 38.487 0.103 0.000 1.415 441 N HN 0.046 nan 8.380 nan 0.000 0.491 442 G N -0.686 108.171 108.800 0.095 0.000 2.848 442 G HA2 0.079 4.039 3.960 0.000 0.000 0.208 442 G HA3 0.079 4.039 3.960 0.000 0.000 0.208 442 G C 0.379 175.298 174.900 0.032 0.000 1.152 442 G CA 0.351 45.487 45.100 0.059 0.000 0.789 442 G HN 0.579 nan 8.290 nan 0.000 0.531 443 I N 0.521 121.104 120.570 0.023 0.000 3.793 443 I HA 0.207 4.377 4.170 0.000 0.000 0.315 443 I C 0.751 176.877 176.117 0.014 0.000 1.275 443 I CA -0.186 61.120 61.300 0.010 0.000 1.214 443 I CB -0.840 37.158 38.000 -0.002 0.000 1.018 443 I HN 0.094 nan 8.210 nan 0.000 0.439 444 M N 2.010 121.625 119.600 0.025 0.000 2.284 444 M HA 0.031 4.511 4.480 0.000 0.000 0.351 444 M C 0.558 176.871 176.300 0.023 0.000 1.443 444 M CA 0.524 55.838 55.300 0.024 0.000 1.031 444 M CB 0.129 32.748 32.600 0.033 0.000 1.893 444 M HN -0.011 nan 8.290 nan 0.000 0.456 445 V N 3.466 123.391 119.914 0.018 0.000 5.357 445 V HA -0.254 3.866 4.120 0.000 0.000 0.346 445 V C 1.234 177.339 176.094 0.018 0.000 0.613 445 V CA 1.012 63.327 62.300 0.025 0.000 1.319 445 V CB -1.902 29.942 31.823 0.035 0.000 1.571 445 V HN 1.044 nan 8.190 nan 0.000 0.485 446 Q N 2.530 122.334 119.800 0.007 0.000 2.016 446 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 446 Q C 1.111 177.113 176.000 0.003 0.000 0.978 446 Q CA 1.352 57.153 55.803 -0.002 0.000 0.833 446 Q CB 0.331 29.056 28.738 -0.021 0.000 0.895 446 Q HN 0.753 nan 8.270 nan 0.000 0.427 447 K N 0.924 121.332 120.400 0.014 0.000 2.118 447 K HA 0.126 4.446 4.320 0.000 0.000 0.254 447 K C 0.001 176.620 176.600 0.032 0.000 0.961 447 K CA -0.180 56.120 56.287 0.021 0.000 0.876 447 K CB 1.357 33.876 32.500 0.031 0.000 1.077 447 K HN 0.074 nan 8.250 nan 0.000 0.440 448 D N 1.031 121.448 120.400 0.029 0.000 2.264 448 D HA -0.159 4.481 4.640 0.000 0.000 0.208 448 D C 1.478 177.802 176.300 0.040 0.000 0.966 448 D CA 1.038 55.057 54.000 0.031 0.000 0.864 448 D CB 0.336 41.150 40.800 0.024 0.000 0.933 448 D HN 0.575 nan 8.370 nan 0.000 0.499 449 E N 1.013 121.241 120.200 0.047 0.000 2.076 449 E HA -0.176 4.174 4.350 0.000 0.000 0.190 449 E C 1.754 178.397 176.600 0.072 0.000 0.979 449 E CA 0.605 57.037 56.400 0.054 0.000 0.807 449 E CB -0.547 29.188 29.700 0.057 0.000 0.761 449 E HN 0.295 nan 8.360 nan 0.000 0.454 450 Q N 0.542 120.396 119.800 0.091 0.000 2.096 450 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 450 Q C 2.288 178.341 176.000 0.088 0.000 0.982 450 Q CA 1.544 57.418 55.803 0.117 0.000 0.850 450 Q CB -0.220 28.588 28.738 0.117 0.000 0.901 450 Q HN 0.198 nan 8.270 nan 0.000 0.422 451 L N 0.854 122.116 121.223 0.065 0.000 2.141 451 L HA -0.165 4.176 4.340 0.000 0.000 0.209 451 L C 1.175 178.076 176.870 0.051 0.000 1.094 451 L CA 1.879 56.752 54.840 0.055 0.000 0.763 451 L CB -0.339 41.747 42.059 0.046 0.000 0.908 451 L HN 0.078 nan 8.230 nan 0.000 0.437 452 D N -1.114 119.315 120.400 0.047 0.000 2.182 452 D HA -0.170 4.471 4.640 0.000 0.000 0.201 452 D C 2.297 178.615 176.300 0.031 0.000 0.986 452 D CA 1.347 55.370 54.000 0.038 0.000 0.847 452 D CB -0.046 40.774 40.800 0.033 0.000 0.942 452 D HN 0.239 nan 8.370 nan 0.000 0.467 453 V N 0.390 120.328 119.914 0.040 0.000 2.307 453 V HA -0.192 3.929 4.120 0.000 0.000 0.245 453 V C 2.366 178.477 176.094 0.029 0.000 1.045 453 V CA 1.178 63.497 62.300 0.031 0.000 1.024 453 V CB -0.382 31.470 31.823 0.048 0.000 0.651 453 V HN 0.257 nan 8.190 nan 0.000 0.449 454 L N -0.757 120.493 121.223 0.045 0.000 2.201 454 L HA -0.102 4.238 4.340 0.000 0.000 0.212 454 L C 2.241 179.131 176.870 0.033 0.000 1.105 454 L CA 1.308 56.173 54.840 0.042 0.000 0.775 454 L CB -0.483 41.607 42.059 0.053 0.000 0.913 454 L HN 0.275 nan 8.230 nan 0.000 0.440 455 I N -0.353 120.238 120.570 0.036 0.000 2.676 455 I HA -0.190 3.980 4.170 0.000 0.000 0.259 455 I C 2.465 178.570 176.117 -0.019 0.000 1.194 455 I CA 0.688 62.013 61.300 0.040 0.000 1.473 455 I CB -0.039 37.998 38.000 0.061 0.000 1.096 455 I HN 0.148 nan 8.210 nan 0.000 0.443 456 K N 1.211 121.594 120.400 -0.028 0.000 2.076 456 K HA 0.014 4.334 4.320 0.000 0.000 0.204 456 K C 1.934 178.486 176.600 -0.080 0.000 1.051 456 K CA 1.256 57.504 56.287 -0.065 0.000 0.949 456 K CB -0.335 32.140 32.500 -0.041 0.000 0.726 456 K HN 0.178 nan 8.250 nan 0.000 0.443 457 L N -0.121 121.076 121.223 -0.044 0.000 2.046 457 L HA -0.130 4.211 4.340 0.000 0.000 0.208 457 L C 2.372 179.211 176.870 -0.053 0.000 1.077 457 L CA 1.317 56.134 54.840 -0.039 0.000 0.747 457 L CB -0.722 41.331 42.059 -0.010 0.000 0.896 457 L HN 0.142 nan 8.230 nan 0.000 0.432 458 A N 0.337 123.134 122.820 -0.038 0.000 1.859 458 A HA -0.313 4.008 4.320 0.000 0.000 0.217 458 A C 2.277 179.777 177.584 -0.139 0.000 1.198 458 A CA 2.180 54.207 52.037 -0.017 0.000 0.629 458 A CB -0.757 18.283 19.000 0.066 0.000 0.830 458 A HN 0.500 nan 8.150 nan 0.000 0.446 459 E N -0.608 119.366 120.200 -0.377 0.000 2.130 459 E HA -0.155 4.195 4.350 0.000 0.000 0.196 459 E C 1.905 178.278 176.600 -0.377 0.000 0.998 459 E CA 1.166 57.075 56.400 -0.819 0.000 0.806 459 E CB -0.489 28.714 29.700 -0.829 0.000 0.738 459 E HN 0.528 nan 8.360 nan 0.000 0.459 460 G N -0.130 108.544 108.800 -0.210 0.000 2.509 460 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 460 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 460 G C 1.093 175.950 174.900 -0.071 0.000 1.124 460 G CA 0.546 45.574 45.100 -0.119 0.000 0.776 460 G HN 0.345 nan 8.290 nan 0.000 0.547 461 Q N -0.784 118.983 119.800 -0.056 0.000 2.194 461 Q HA 0.331 4.671 4.340 0.000 0.000 0.214 461 Q C 1.332 177.343 176.000 0.018 0.000 0.838 461 Q CA 0.104 55.899 55.803 -0.012 0.000 0.972 461 Q CB 0.947 29.686 28.738 0.002 0.000 1.131 461 Q HN 0.315 nan 8.270 nan 0.000 0.498 462 G N 2.452 111.263 108.800 0.019 0.000 2.249 462 G HA2 -0.340 3.620 3.960 0.000 0.000 0.273 462 G HA3 -0.340 3.620 3.960 0.000 0.000 0.273 462 G C -0.075 174.925 174.900 0.167 0.000 1.036 462 G CA 0.366 45.538 45.100 0.120 0.000 0.824 462 G HN 0.283 nan 8.290 nan 0.000 0.504 463 R N 0.757 121.353 120.500 0.161 0.000 2.357 463 R HA 0.449 4.789 4.340 0.000 0.000 0.296 463 R C -1.955 174.481 176.300 0.226 0.000 1.052 463 R CA -1.768 54.419 56.100 0.146 0.000 0.988 463 R CB 1.077 31.433 30.300 0.093 0.000 1.025 463 R HN 0.120 nan 8.270 nan 0.000 0.469 464 P HA -0.000 nan 4.420 nan 0.000 0.271 464 P C 0.339 177.687 177.300 0.080 0.000 1.218 464 P CA 0.009 63.147 63.100 0.063 0.000 0.780 464 P CB 0.888 32.596 31.700 0.013 0.000 0.901 465 L N 1.297 122.541 121.223 0.035 0.000 2.071 465 L HA 0.055 4.395 4.340 0.000 0.000 0.201 465 L C 1.308 178.189 176.870 0.019 0.000 1.076 465 L CA 1.057 55.928 54.840 0.052 0.000 0.755 465 L CB -0.494 41.586 42.059 0.035 0.000 0.915 465 L HN 0.285 nan 8.230 nan 0.000 0.445 466 L N -0.646 120.568 121.223 -0.014 0.000 2.400 466 L HA 0.253 4.594 4.340 0.000 0.000 0.264 466 L C -0.223 176.641 176.870 -0.010 0.000 1.061 466 L CA -0.452 54.381 54.840 -0.011 0.000 0.799 466 L CB 0.842 42.888 42.059 -0.023 0.000 1.240 466 L HN 0.100 nan 8.230 nan 0.000 0.461 467 N N -0.552 118.145 118.700 -0.005 0.000 2.495 467 N HA 0.471 5.212 4.740 0.000 0.000 0.280 467 N C -0.495 175.009 175.510 -0.009 0.000 1.168 467 N CA -0.138 52.910 53.050 -0.004 0.000 0.978 467 N CB 1.411 39.898 38.487 0.000 0.000 1.191 467 N HN 0.623 nan 8.380 nan 0.000 0.497 468 S N 0.000 115.695 115.700 -0.008 0.000 2.498 468 S HA 0.000 4.470 4.470 0.000 0.000 0.327 468 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 468 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517