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 1aih_1_B DATA FIRST_RESID 170 DATA SEQUENCE ELAFLYERDI YRLLAECDNS RNPDLGLIVR ICLATGARWS EAETLTQSQV DATA SEQUENCE MPYKITFTNT KSKKNRTVPI SDELFDMLPK KRGRLFNDAY ESFENAVLRA DATA SEQUENCE EIELPKGQLT HVLRHTFASH FMMNGGNILV LKEILGHSTI EMTMRYAHFA DATA SEQUENCE PSHLESAVKF NPLSNPAQ 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 170 E HA 0.000 nan 4.350 nan 0.000 0.291 170 E C 0.000 176.611 176.600 0.018 0.000 1.382 170 E CA 0.000 56.405 56.400 0.008 0.000 0.976 170 E CB 0.000 29.713 29.700 0.022 0.000 0.812 171 L N 1.516 122.732 121.223 -0.011 0.000 2.287 171 L HA 0.881 5.221 4.340 0.000 0.000 0.287 171 L C 0.737 177.652 176.870 0.075 0.000 1.022 171 L CA -1.164 53.615 54.840 -0.103 0.000 0.814 171 L CB 1.911 43.699 42.059 -0.452 0.000 1.217 171 L HN 0.794 nan 8.230 nan 0.000 0.420 172 A N 3.835 126.769 122.820 0.190 0.000 2.316 172 A HA 0.838 5.158 4.320 0.000 0.000 0.284 172 A C -0.725 177.120 177.584 0.435 0.000 1.115 172 A CA -0.224 51.984 52.037 0.284 0.000 0.812 172 A CB 0.631 19.741 19.000 0.184 0.000 1.064 172 A HN 0.632 nan 8.150 nan 0.000 0.489 173 F N 0.078 120.109 119.950 0.136 0.000 2.685 173 F HA 0.792 5.320 4.527 0.000 0.000 0.315 173 F C -1.746 174.065 175.800 0.019 0.000 1.126 173 F CA -1.691 56.378 58.000 0.115 0.000 0.950 173 F CB 0.569 39.608 39.000 0.065 0.000 1.360 173 F HN 0.356 nan 8.300 nan 0.000 0.469 174 L N 1.878 123.025 121.223 -0.127 0.000 2.352 174 L HA 0.538 4.878 4.340 0.000 0.000 0.269 174 L C -0.827 175.950 176.870 -0.156 0.000 1.034 174 L CA -1.068 53.651 54.840 -0.201 0.000 0.806 174 L CB 1.035 43.090 42.059 -0.006 0.000 1.244 174 L HN 0.677 nan 8.230 nan 0.000 0.447 175 Y N -0.345 119.936 120.300 -0.032 0.000 2.496 175 Y HA 0.211 4.761 4.550 0.000 0.000 0.331 175 Y C 1.415 177.290 175.900 -0.041 0.000 1.140 175 Y CA -0.409 57.741 58.100 0.084 0.000 1.166 175 Y CB 1.017 39.472 38.460 -0.008 0.000 1.249 175 Y HN 0.747 nan 8.280 nan 0.000 0.479 176 E N 1.125 121.395 120.200 0.118 0.000 2.113 176 E HA -0.388 3.962 4.350 0.000 0.000 0.210 176 E C 2.077 178.399 176.600 -0.463 0.000 1.040 176 E CA 2.392 58.622 56.400 -0.284 0.000 0.847 176 E CB -0.007 29.552 29.700 -0.236 0.000 0.755 176 E HN 0.690 nan 8.360 nan 0.000 0.459 177 R N 0.225 120.610 120.500 -0.191 0.000 2.091 177 R HA -0.170 4.171 4.340 0.000 0.000 0.238 177 R C 1.919 178.195 176.300 -0.040 0.000 1.136 177 R CA 2.141 58.177 56.100 -0.107 0.000 0.959 177 R CB -0.052 30.228 30.300 -0.033 0.000 0.856 177 R HN 0.313 nan 8.270 nan 0.000 0.437 178 D N 0.166 120.559 120.400 -0.011 0.000 2.117 178 D HA -0.146 4.494 4.640 0.000 0.000 0.198 178 D C 1.991 178.308 176.300 0.028 0.000 0.982 178 D CA 1.371 55.382 54.000 0.018 0.000 0.828 178 D CB -0.122 40.695 40.800 0.028 0.000 0.967 178 D HN 0.340 nan 8.370 nan 0.000 0.464 179 I N 0.750 121.312 120.570 -0.012 0.000 2.208 179 I HA -0.303 3.867 4.170 0.000 0.000 0.245 179 I C 2.327 178.564 176.117 0.199 0.000 1.097 179 I CA 1.050 62.375 61.300 0.042 0.000 1.363 179 I CB -0.265 37.707 38.000 -0.047 0.000 1.051 179 I HN -0.007 nan 8.210 nan 0.000 0.413 180 Y N 0.429 120.757 120.300 0.046 0.000 2.293 180 Y HA -0.134 4.417 4.550 0.000 0.000 0.291 180 Y C 2.652 178.573 175.900 0.034 0.000 1.137 180 Y CA 0.873 58.996 58.100 0.039 0.000 1.202 180 Y CB -0.918 37.565 38.460 0.038 0.000 0.990 180 Y HN 0.143 nan 8.280 nan 0.000 0.537 181 R N -0.248 120.364 120.500 0.187 0.000 2.119 181 R HA -0.097 4.244 4.340 0.000 0.000 0.222 181 R C 2.074 178.426 176.300 0.086 0.000 1.088 181 R CA 0.531 56.696 56.100 0.109 0.000 0.984 181 R CB -0.299 30.042 30.300 0.068 0.000 0.884 181 R HN 0.249 nan 8.270 nan 0.000 0.447 182 L N 1.052 122.333 121.223 0.097 0.000 2.005 182 L HA -0.090 4.250 4.340 0.000 0.000 0.207 182 L C 1.933 178.868 176.870 0.109 0.000 1.072 182 L CA 1.621 56.516 54.840 0.092 0.000 0.744 182 L CB -0.526 41.600 42.059 0.111 0.000 0.895 182 L HN 0.186 nan 8.230 nan 0.000 0.433 183 L N -0.512 120.787 121.223 0.128 0.000 2.043 183 L HA -0.248 4.092 4.340 0.000 0.000 0.212 183 L C 2.659 179.573 176.870 0.073 0.000 1.075 183 L CA 1.346 56.249 54.840 0.105 0.000 0.752 183 L CB -1.054 41.071 42.059 0.111 0.000 0.891 183 L HN 0.402 nan 8.230 nan 0.000 0.432 184 A N -0.354 122.509 122.820 0.071 0.000 1.902 184 A HA -0.183 4.137 4.320 0.000 0.000 0.217 184 A C 2.166 179.774 177.584 0.040 0.000 1.181 184 A CA 1.465 53.529 52.037 0.046 0.000 0.623 184 A CB -0.332 18.696 19.000 0.047 0.000 0.818 184 A HN 0.376 nan 8.150 nan 0.000 0.443 185 E N -0.670 119.556 120.200 0.044 0.000 2.274 185 E HA -0.110 4.240 4.350 0.000 0.000 0.194 185 E C 1.991 178.615 176.600 0.040 0.000 0.996 185 E CA 0.886 57.305 56.400 0.031 0.000 0.840 185 E CB -0.506 29.205 29.700 0.018 0.000 0.772 185 E HN 0.658 nan 8.360 nan 0.000 0.491 186 C N 0.920 120.255 119.300 0.059 0.000 2.492 186 C HA -0.037 4.423 4.460 0.000 0.000 0.279 186 C C 1.054 176.070 174.990 0.044 0.000 1.335 186 C CA 0.020 59.079 59.018 0.068 0.000 1.734 186 C CB -0.581 27.214 27.740 0.091 0.000 2.027 186 C HN 0.228 nan 8.230 nan 0.000 0.496 187 D N 1.152 121.574 120.400 0.035 0.000 3.032 187 D HA 0.086 4.726 4.640 0.000 0.000 0.241 187 D C 0.863 177.175 176.300 0.020 0.000 1.196 187 D CA 0.434 54.448 54.000 0.023 0.000 0.927 187 D CB -0.708 40.103 40.800 0.018 0.000 1.129 187 D HN 0.658 nan 8.370 nan 0.000 0.458 188 N N -1.135 117.578 118.700 0.023 0.000 1.850 188 N HA -0.101 4.639 4.740 0.000 0.000 0.225 188 N C -0.407 175.115 175.510 0.020 0.000 1.455 188 N CA -0.014 53.047 53.050 0.018 0.000 0.689 188 N CB 0.173 38.670 38.487 0.017 0.000 1.034 188 N HN -0.001 nan 8.380 nan 0.000 0.581 189 S N 0.682 116.398 115.700 0.027 0.000 2.576 189 S HA 0.254 4.724 4.470 0.000 0.000 0.276 189 S C 1.432 176.049 174.600 0.028 0.000 1.339 189 S CA -0.292 57.926 58.200 0.030 0.000 1.039 189 S CB 0.970 64.197 63.200 0.045 0.000 0.902 189 S HN 0.202 nan 8.310 nan 0.000 0.516 190 R N 2.229 122.745 120.500 0.027 0.000 2.115 190 R HA 0.022 4.362 4.340 0.000 0.000 0.230 190 R C 0.581 176.900 176.300 0.033 0.000 1.111 190 R CA 0.528 56.644 56.100 0.026 0.000 0.976 190 R CB -1.031 29.284 30.300 0.024 0.000 0.870 190 R HN 0.584 nan 8.270 nan 0.000 0.445 191 N N 2.169 120.894 118.700 0.041 0.000 2.411 191 N HA 0.021 4.761 4.740 0.000 0.000 0.259 191 N C -1.719 173.815 175.510 0.040 0.000 1.103 191 N CA -1.506 51.573 53.050 0.049 0.000 0.954 191 N CB 1.497 40.023 38.487 0.066 0.000 1.085 191 N HN -0.032 nan 8.380 nan 0.000 0.485 192 P HA -0.006 nan 4.420 nan 0.000 0.229 192 P C 0.039 177.351 177.300 0.020 0.000 1.160 192 P CA 0.758 63.876 63.100 0.032 0.000 0.777 192 P CB 0.659 32.382 31.700 0.038 0.000 0.814 193 D N -0.291 120.118 120.400 0.015 0.000 2.249 193 D HA -0.049 4.592 4.640 0.000 0.000 0.205 193 D C 1.997 178.167 176.300 -0.217 0.000 0.962 193 D CA 0.271 54.222 54.000 -0.081 0.000 0.860 193 D CB -0.714 40.088 40.800 0.003 0.000 0.955 193 D HN 0.035 nan 8.370 nan 0.000 0.505 194 L N 1.641 122.822 121.223 -0.070 0.000 2.010 194 L HA -0.156 4.184 4.340 0.000 0.000 0.219 194 L C 2.214 179.060 176.870 -0.040 0.000 1.077 194 L CA 2.368 57.208 54.840 0.000 0.000 0.773 194 L CB -1.126 40.996 42.059 0.106 0.000 0.892 194 L HN 0.102 nan 8.230 nan 0.000 0.436 195 G N -0.979 107.805 108.800 -0.026 0.000 2.450 195 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 195 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 195 G C 1.611 176.459 174.900 -0.086 0.000 1.130 195 G CA 1.175 46.263 45.100 -0.021 0.000 0.760 195 G HN 0.465 nan 8.290 nan 0.000 0.557 196 L N -0.070 121.046 121.223 -0.178 0.000 2.044 196 L HA 0.084 4.425 4.340 0.000 0.000 0.205 196 L C 2.847 179.487 176.870 -0.384 0.000 1.075 196 L CA 0.567 55.265 54.840 -0.236 0.000 0.747 196 L CB -0.320 41.603 42.059 -0.227 0.000 0.903 196 L HN 0.166 nan 8.230 nan 0.000 0.435 197 I N -0.844 119.328 120.570 -0.663 0.000 2.208 197 I HA -0.284 3.887 4.170 0.000 0.000 0.245 197 I C 2.489 178.324 176.117 -0.470 0.000 1.097 197 I CA 1.081 61.932 61.300 -0.749 0.000 1.363 197 I CB -0.355 37.025 38.000 -1.032 0.000 1.051 197 I HN 0.037 nan 8.210 nan 0.000 0.413 198 V N 0.941 120.696 119.914 -0.264 0.000 2.287 198 V HA -0.297 3.824 4.120 0.000 0.000 0.248 198 V C 2.562 178.623 176.094 -0.053 0.000 1.053 198 V CA 1.968 64.224 62.300 -0.074 0.000 1.027 198 V CB -0.722 31.136 31.823 0.058 0.000 0.646 198 V HN 0.377 nan 8.190 nan 0.000 0.447 199 R N -0.478 119.989 120.500 -0.055 0.000 2.127 199 R HA -0.102 4.238 4.340 0.000 0.000 0.238 199 R C 2.124 178.408 176.300 -0.026 0.000 1.134 199 R CA 1.497 57.588 56.100 -0.015 0.000 0.975 199 R CB -0.412 29.885 30.300 -0.005 0.000 0.865 199 R HN 0.489 nan 8.270 nan 0.000 0.447 200 I N -0.334 120.191 120.570 -0.075 0.000 2.163 200 I HA -0.317 3.853 4.170 0.000 0.000 0.240 200 I C 2.223 178.282 176.117 -0.096 0.000 1.081 200 I CA 1.012 62.282 61.300 -0.050 0.000 1.353 200 I CB -0.354 37.621 38.000 -0.042 0.000 1.054 200 I HN 0.230 nan 8.210 nan 0.000 0.407 201 C N 0.813 120.029 119.300 -0.139 0.000 2.413 201 C HA -0.140 4.320 4.460 0.000 0.000 0.277 201 C C 2.569 177.495 174.990 -0.106 0.000 1.265 201 C CA 0.575 59.499 59.018 -0.156 0.000 1.752 201 C CB -1.113 26.572 27.740 -0.091 0.000 1.998 201 C HN 0.456 nan 8.230 nan 0.000 0.489 202 L N 0.411 121.625 121.223 -0.016 0.000 2.622 202 L HA 0.011 4.352 4.340 0.000 0.000 0.233 202 L C 2.215 179.155 176.870 0.118 0.000 1.156 202 L CA 0.879 55.762 54.840 0.072 0.000 0.866 202 L CB -0.373 41.730 42.059 0.075 0.000 0.980 202 L HN 0.377 nan 8.230 nan 0.000 0.448 203 A N -1.289 121.530 122.820 -0.002 0.000 2.419 203 A HA 0.119 4.439 4.320 0.000 0.000 0.233 203 A C 1.668 179.116 177.584 -0.226 0.000 1.217 203 A CA 0.735 52.793 52.037 0.036 0.000 0.944 203 A CB 0.085 19.117 19.000 0.053 0.000 1.025 203 A HN 0.343 nan 8.150 nan 0.000 0.524 204 T N -6.331 107.849 114.554 -0.623 0.000 3.028 204 T HA 0.417 4.768 4.350 0.000 0.000 0.262 204 T C 1.327 175.121 174.700 -1.509 0.000 0.916 204 T CA 1.038 62.572 62.100 -0.944 0.000 0.873 204 T CB 0.236 68.861 68.868 -0.404 0.000 1.232 204 T HN 1.696 nan 8.240 nan 0.000 0.529 205 G N 1.966 110.048 108.800 -1.197 0.000 2.137 205 G HA2 0.054 4.015 3.960 0.000 0.000 0.237 205 G HA3 0.054 4.015 3.960 0.000 0.000 0.237 205 G C 0.315 174.881 174.900 -0.558 0.000 1.002 205 G CA -0.035 44.622 45.100 -0.739 0.000 0.702 205 G HN 1.283 nan 8.290 nan 0.000 0.515 206 A N 0.032 122.461 122.820 -0.652 0.000 2.498 206 A HA 0.627 4.947 4.320 0.000 0.000 0.239 206 A C 1.054 178.414 177.584 -0.373 0.000 1.068 206 A CA 0.330 51.939 52.037 -0.714 0.000 0.766 206 A CB 0.263 18.818 19.000 -0.741 0.000 1.003 206 A HN 0.623 nan 8.150 nan 0.000 0.497 207 R N 0.876 121.190 120.500 -0.310 0.000 2.827 207 R HA -0.034 4.306 4.340 0.000 0.000 0.269 207 R C 1.219 177.435 176.300 -0.140 0.000 1.048 207 R CA -0.151 55.814 56.100 -0.224 0.000 1.173 207 R CB 0.365 30.548 30.300 -0.195 0.000 1.070 207 R HN 0.987 nan 8.270 nan 0.000 0.498 208 W N 1.756 122.896 121.300 -0.267 0.000 2.332 208 W HA -0.271 4.389 4.660 0.000 0.000 0.321 208 W C 1.823 178.270 176.519 -0.119 0.000 1.219 208 W CA 2.427 59.659 57.345 -0.189 0.000 1.277 208 W CB -0.404 28.984 29.460 -0.119 0.000 1.161 208 W HN 0.685 nan 8.180 nan 0.000 0.476 209 S N 0.450 116.134 115.700 -0.025 0.000 2.383 209 S HA -0.260 4.210 4.470 0.000 0.000 0.229 209 S C 1.439 175.982 174.600 -0.095 0.000 1.030 209 S CA 1.669 59.824 58.200 -0.074 0.000 1.002 209 S CB -0.891 62.311 63.200 0.004 0.000 0.829 209 S HN 0.457 nan 8.310 nan 0.000 0.467 210 E N 1.736 121.900 120.200 -0.059 0.000 2.118 210 E HA -0.076 4.274 4.350 0.000 0.000 0.195 210 E C 2.310 178.977 176.600 0.112 0.000 0.992 210 E CA 1.178 57.617 56.400 0.065 0.000 0.804 210 E CB -0.334 29.424 29.700 0.097 0.000 0.741 210 E HN 0.755 nan 8.360 nan 0.000 0.458 211 A N 1.032 123.826 122.820 -0.043 0.000 1.911 211 A HA -0.111 4.209 4.320 0.000 0.000 0.212 211 A C 2.017 179.512 177.584 -0.148 0.000 1.189 211 A CA 0.769 52.775 52.037 -0.052 0.000 0.639 211 A CB -0.208 18.676 19.000 -0.194 0.000 0.839 211 A HN 0.185 nan 8.150 nan 0.000 0.449 212 E N 0.257 120.209 120.200 -0.414 0.000 2.070 212 E HA -0.217 4.134 4.350 0.000 0.000 0.197 212 E C 1.593 178.191 176.600 -0.004 0.000 1.004 212 E CA 1.927 58.116 56.400 -0.352 0.000 0.805 212 E CB -0.139 29.266 29.700 -0.491 0.000 0.744 212 E HN 0.644 nan 8.360 nan 0.000 0.451 213 T N -0.793 113.742 114.554 -0.032 0.000 3.235 213 T HA 0.143 4.493 4.350 0.000 0.000 0.251 213 T C 0.509 175.187 174.700 -0.037 0.000 1.060 213 T CA -0.488 61.605 62.100 -0.012 0.000 0.949 213 T CB -0.081 68.774 68.868 -0.021 0.000 1.020 213 T HN 0.024 nan 8.240 nan 0.000 0.564 214 L N 4.379 125.592 121.223 -0.017 0.000 2.559 214 L HA 0.281 4.622 4.340 0.000 0.000 0.274 214 L C 0.598 177.356 176.870 -0.187 0.000 1.205 214 L CA 0.632 55.413 54.840 -0.098 0.000 0.907 214 L CB 0.246 42.273 42.059 -0.054 0.000 1.153 214 L HN 0.518 nan 8.230 nan 0.000 0.490 215 T N 1.080 115.527 114.554 -0.178 0.000 2.929 215 T HA 0.289 4.639 4.350 0.000 0.000 0.284 215 T C 0.657 175.238 174.700 -0.199 0.000 1.014 215 T CA -0.433 61.557 62.100 -0.183 0.000 1.051 215 T CB 1.484 70.273 68.868 -0.131 0.000 1.028 215 T HN 0.626 nan 8.240 nan 0.000 0.485 216 Q N 2.054 121.734 119.800 -0.200 0.000 2.173 216 Q HA -0.182 4.158 4.340 0.000 0.000 0.208 216 Q C 2.172 178.088 176.000 -0.141 0.000 0.989 216 Q CA 2.680 58.374 55.803 -0.183 0.000 0.872 216 Q CB -0.931 27.707 28.738 -0.167 0.000 0.909 216 Q HN 0.909 nan 8.270 nan 0.000 0.420 217 S N -0.875 114.752 115.700 -0.122 0.000 2.447 217 S HA -0.147 4.323 4.470 0.000 0.000 0.233 217 S C 1.691 176.225 174.600 -0.111 0.000 1.006 217 S CA 0.972 59.112 58.200 -0.101 0.000 0.957 217 S CB -0.284 62.864 63.200 -0.085 0.000 0.773 217 S HN 0.549 nan 8.310 nan 0.000 0.507 218 Q N 0.685 120.399 119.800 -0.143 0.000 2.436 218 Q HA 0.163 4.503 4.340 0.000 0.000 0.209 218 Q C -0.247 175.641 176.000 -0.186 0.000 0.965 218 Q CA 0.325 56.021 55.803 -0.179 0.000 0.910 218 Q CB 0.014 28.609 28.738 -0.237 0.000 0.980 218 Q HN 0.427 nan 8.270 nan 0.000 0.491 219 V N 1.209 121.039 119.914 -0.140 0.000 2.481 219 V HA 0.400 4.521 4.120 0.000 0.000 0.286 219 V C -0.211 175.879 176.094 -0.005 0.000 1.042 219 V CA -0.279 61.977 62.300 -0.074 0.000 0.928 219 V CB 1.499 33.279 31.823 -0.072 0.000 0.986 219 V HN 0.223 nan 8.190 nan 0.000 0.462 220 M N 4.910 124.524 119.600 0.022 0.000 2.575 220 M HA 0.505 4.985 4.480 0.000 0.000 0.284 220 M C -2.865 173.272 176.300 -0.271 0.000 1.253 220 M CA -2.033 53.231 55.300 -0.059 0.000 0.861 220 M CB 3.191 35.725 32.600 -0.110 0.000 1.733 220 M HN 0.326 nan 8.290 nan 0.000 0.462 221 P HA 0.015 nan 4.420 nan 0.000 0.254 221 P C -1.576 174.908 177.300 -1.360 0.000 1.186 221 P CA 0.923 63.028 63.100 -1.657 0.000 0.868 221 P CB -0.502 30.490 31.700 -1.180 0.000 0.856 222 Y N 1.625 121.518 120.300 -0.679 0.000 3.892 222 Y HA -0.254 4.296 4.550 0.000 0.000 0.231 222 Y C 0.504 176.337 175.900 -0.110 0.000 1.266 222 Y CA 0.170 58.113 58.100 -0.262 0.000 1.856 222 Y CB -2.684 35.644 38.460 -0.220 0.000 1.578 222 Y HN 0.416 nan 8.280 nan 0.000 0.669 223 K N -1.090 119.297 120.400 -0.022 0.000 2.622 223 K HA 0.800 5.121 4.320 0.000 0.000 0.273 223 K C -1.355 175.222 176.600 -0.037 0.000 0.957 223 K CA -1.017 55.268 56.287 -0.004 0.000 0.861 223 K CB 1.717 34.203 32.500 -0.024 0.000 1.405 223 K HN 0.117 nan 8.250 nan 0.000 0.406 224 I N 1.462 121.993 120.570 -0.065 0.000 2.608 224 I HA 0.301 4.471 4.170 0.000 0.000 0.295 224 I C -0.774 175.142 176.117 -0.335 0.000 1.049 224 I CA -1.050 60.104 61.300 -0.244 0.000 1.063 224 I CB 2.665 40.441 38.000 -0.374 0.000 1.248 224 I HN 0.623 nan 8.210 nan 0.000 0.424 225 T N 5.593 119.908 114.554 -0.399 0.000 2.821 225 T HA 0.499 4.849 4.350 0.000 0.000 0.307 225 T C -0.358 174.100 174.700 -0.402 0.000 1.034 225 T CA -0.316 61.616 62.100 -0.279 0.000 0.953 225 T CB 0.037 68.816 68.868 -0.148 0.000 0.968 225 T HN 0.099 nan 8.240 nan 0.000 0.462 226 F N 2.263 122.171 119.950 -0.069 0.000 2.380 226 F HA 0.596 5.123 4.527 0.000 0.000 0.325 226 F C 1.528 177.292 175.800 -0.060 0.000 1.136 226 F CA -0.545 57.410 58.000 -0.074 0.000 1.171 226 F CB 0.988 39.932 39.000 -0.093 0.000 1.230 226 F HN 0.531 nan 8.300 nan 0.000 0.554 227 T N -2.895 111.722 114.554 0.105 0.000 2.626 227 T HA 0.479 4.829 4.350 0.000 0.000 0.279 227 T C -0.069 174.655 174.700 0.040 0.000 0.983 227 T CA -0.651 61.476 62.100 0.045 0.000 1.059 227 T CB -0.054 68.814 68.868 0.000 0.000 1.396 227 T HN 0.774 nan 8.240 nan 0.000 0.519 228 N N 0.384 119.096 118.700 0.021 0.000 2.034 228 N HA 0.147 4.887 4.740 0.000 0.000 0.293 228 N C 0.888 176.409 175.510 0.019 0.000 1.336 228 N CA 1.027 54.087 53.050 0.017 0.000 0.819 228 N CB -0.944 37.548 38.487 0.009 0.000 1.071 228 N HN 0.683 nan 8.380 nan 0.000 0.495 229 T N 0.641 115.208 114.554 0.022 0.000 3.082 229 T HA 0.097 4.447 4.350 0.000 0.000 0.235 229 T C 1.377 176.091 174.700 0.023 0.000 0.991 229 T CA 1.266 63.381 62.100 0.024 0.000 1.220 229 T CB 0.124 69.010 68.868 0.029 0.000 0.909 229 T HN 0.656 nan 8.240 nan 0.000 0.424 230 K N 0.921 121.336 120.400 0.025 0.000 2.494 230 K HA 0.245 4.565 4.320 0.000 0.000 0.201 230 K C 0.608 177.221 176.600 0.020 0.000 1.338 230 K CA 0.062 56.363 56.287 0.024 0.000 0.935 230 K CB 0.488 33.005 32.500 0.029 0.000 1.514 230 K HN 0.230 nan 8.250 nan 0.000 0.490 231 S N 1.218 116.932 115.700 0.022 0.000 2.554 231 S HA 0.419 4.890 4.470 0.000 0.000 0.278 231 S C 0.062 174.672 174.600 0.017 0.000 1.242 231 S CA -0.835 57.377 58.200 0.019 0.000 1.051 231 S CB 1.218 64.431 63.200 0.022 0.000 0.986 231 S HN 0.211 nan 8.310 nan 0.000 0.502 232 K N 1.133 121.541 120.400 0.013 0.000 2.021 232 K HA 0.472 4.793 4.320 0.000 0.000 0.238 232 K C 0.643 177.251 176.600 0.012 0.000 1.149 232 K CA 0.146 56.439 56.287 0.010 0.000 1.105 232 K CB -1.802 30.702 32.500 0.006 0.000 1.246 232 K HN 1.072 nan 8.250 nan 0.000 0.307 233 K N 0.769 121.179 120.400 0.017 0.000 2.233 233 K HA 0.604 4.924 4.320 0.000 0.000 0.239 233 K C 0.194 176.806 176.600 0.020 0.000 1.064 233 K CA 0.271 56.569 56.287 0.020 0.000 0.884 233 K CB 0.305 32.819 32.500 0.022 0.000 1.166 233 K HN 1.009 nan 8.250 nan 0.000 0.512 234 N N -0.622 118.094 118.700 0.026 0.000 5.698 234 N HA 0.149 4.889 4.740 0.000 0.000 0.140 234 N C -1.652 173.877 175.510 0.031 0.000 1.032 234 N CA -0.304 52.761 53.050 0.025 0.000 1.114 234 N CB 0.449 38.940 38.487 0.007 0.000 1.506 234 N HN 0.908 nan 8.380 nan 0.000 1.091 235 R N 0.310 120.844 120.500 0.057 0.000 2.774 235 R HA 0.790 5.130 4.340 0.000 0.000 0.272 235 R C -1.499 174.849 176.300 0.081 0.000 1.000 235 R CA -0.876 55.257 56.100 0.055 0.000 0.906 235 R CB 1.672 31.999 30.300 0.044 0.000 1.227 235 R HN 0.214 nan 8.270 nan 0.000 0.468 236 T N 1.556 116.142 114.554 0.054 0.000 2.864 236 T HA 0.307 4.657 4.350 0.000 0.000 0.299 236 T C -0.637 174.098 174.700 0.058 0.000 1.011 236 T CA -0.670 61.458 62.100 0.046 0.000 0.975 236 T CB 1.404 70.272 68.868 0.000 0.000 0.962 236 T HN 0.361 nan 8.240 nan 0.000 0.448 237 V N 6.668 126.647 119.914 0.109 0.000 2.364 237 V HA 0.364 4.484 4.120 0.000 0.000 0.272 237 V C -1.822 174.314 176.094 0.070 0.000 1.036 237 V CA -2.129 60.217 62.300 0.076 0.000 0.880 237 V CB 0.697 32.560 31.823 0.067 0.000 0.991 237 V HN 0.655 nan 8.190 nan 0.000 0.460 238 P HA 0.363 nan 4.420 nan 0.000 0.272 238 P C -0.548 176.805 177.300 0.089 0.000 1.230 238 P CA 0.061 63.202 63.100 0.069 0.000 0.788 238 P CB 1.348 33.088 31.700 0.067 0.000 0.949 239 I N -2.175 118.464 120.570 0.115 0.000 3.279 239 I HA 0.557 4.727 4.170 0.000 0.000 0.315 239 I C -0.284 175.922 176.117 0.148 0.000 1.187 239 I CA -1.327 60.053 61.300 0.134 0.000 0.953 239 I CB 2.129 40.221 38.000 0.154 0.000 1.279 239 I HN 0.298 nan 8.210 nan 0.000 0.465 240 S N 0.536 116.315 115.700 0.131 0.000 2.601 240 S HA 0.099 4.570 4.470 0.000 0.000 0.271 240 S C 0.745 175.435 174.600 0.150 0.000 1.305 240 S CA -0.057 58.191 58.200 0.081 0.000 1.022 240 S CB 1.402 64.640 63.200 0.062 0.000 0.940 240 S HN 0.900 nan 8.310 nan 0.000 0.525 241 D N 1.298 121.685 120.400 -0.022 0.000 2.133 241 D HA -0.218 4.422 4.640 0.000 0.000 0.195 241 D C 1.202 177.650 176.300 0.247 0.000 0.997 241 D CA 1.888 55.934 54.000 0.076 0.000 0.840 241 D CB -0.098 40.571 40.800 -0.220 0.000 0.947 241 D HN 0.779 nan 8.370 nan 0.000 0.452 242 E N 0.581 120.858 120.200 0.128 0.000 2.204 242 E HA -0.076 4.274 4.350 0.000 0.000 0.195 242 E C 1.901 178.579 176.600 0.131 0.000 0.990 242 E CA 0.159 56.627 56.400 0.114 0.000 0.821 242 E CB -0.171 29.569 29.700 0.066 0.000 0.750 242 E HN 0.335 nan 8.360 nan 0.000 0.477 243 L N -0.477 120.845 121.223 0.164 0.000 2.127 243 L HA 0.005 4.346 4.340 0.000 0.000 0.203 243 L C 1.969 178.948 176.870 0.181 0.000 1.080 243 L CA 1.072 56.000 54.840 0.147 0.000 0.768 243 L CB -0.278 41.867 42.059 0.144 0.000 0.924 243 L HN 0.171 nan 8.230 nan 0.000 0.444 244 F N 1.748 121.764 119.950 0.111 0.000 2.051 244 F HA -0.273 4.254 4.527 0.000 0.000 0.296 244 F C 2.024 177.862 175.800 0.064 0.000 1.122 244 F CA 2.027 60.079 58.000 0.087 0.000 1.201 244 F CB -0.396 38.693 39.000 0.149 0.000 0.978 244 F HN 0.155 nan 8.300 nan 0.000 0.472 245 D N 0.398 120.941 120.400 0.239 0.000 2.362 245 D HA -0.203 4.437 4.640 0.000 0.000 0.215 245 D C 1.571 177.857 176.300 -0.022 0.000 0.978 245 D CA 1.633 55.689 54.000 0.094 0.000 0.921 245 D CB -0.502 40.406 40.800 0.179 0.000 0.895 245 D HN 0.543 nan 8.370 nan 0.000 0.494 246 M N -1.496 118.091 119.600 -0.022 0.000 2.673 246 M HA 0.293 4.773 4.480 0.000 0.000 0.334 246 M C -0.567 175.706 176.300 -0.045 0.000 1.211 246 M CA -0.207 55.080 55.300 -0.023 0.000 0.962 246 M CB 0.559 33.168 32.600 0.015 0.000 1.343 246 M HN -0.287 nan 8.290 nan 0.000 0.511 247 L N 1.744 122.882 121.223 -0.141 0.000 2.344 247 L HA 0.645 4.985 4.340 0.000 0.000 0.272 247 L C -2.147 174.618 176.870 -0.176 0.000 1.035 247 L CA -2.026 52.730 54.840 -0.141 0.000 0.807 247 L CB 1.511 43.415 42.059 -0.258 0.000 1.237 247 L HN 0.033 nan 8.230 nan 0.000 0.442 248 P HA 0.023 nan 4.420 nan 0.000 0.263 248 P C -0.337 176.833 177.300 -0.217 0.000 1.195 248 P CA -0.091 62.906 63.100 -0.171 0.000 0.762 248 P CB 0.383 31.938 31.700 -0.241 0.000 0.799 249 K N 2.702 122.998 120.400 -0.173 0.000 2.444 249 K HA -0.007 4.314 4.320 0.000 0.000 0.193 249 K C 0.966 177.481 176.600 -0.141 0.000 1.024 249 K CA 0.409 56.595 56.287 -0.168 0.000 1.077 249 K CB -0.070 32.352 32.500 -0.129 0.000 0.833 249 K HN 0.576 nan 8.250 nan 0.000 0.517 250 K N 0.354 120.667 120.400 -0.145 0.000 2.706 250 K HA 0.135 4.455 4.320 0.000 0.000 0.290 250 K C 0.369 176.888 176.600 -0.135 0.000 1.063 250 K CA -0.288 55.923 56.287 -0.127 0.000 0.967 250 K CB 0.362 32.787 32.500 -0.124 0.000 1.157 250 K HN -0.289 nan 8.250 nan 0.000 0.476 251 R N -0.865 119.561 120.500 -0.124 0.000 2.771 251 R HA 0.421 4.761 4.340 0.000 0.000 0.274 251 R C -0.112 176.115 176.300 -0.121 0.000 0.987 251 R CA 0.203 56.233 56.100 -0.117 0.000 0.908 251 R CB 1.350 31.598 30.300 -0.087 0.000 1.213 251 R HN 1.060 nan 8.270 nan 0.000 0.468 252 G N 1.640 110.368 108.800 -0.120 0.000 2.584 252 G HA2 -0.278 3.682 3.960 0.000 0.000 0.229 252 G HA3 -0.278 3.682 3.960 0.000 0.000 0.229 252 G C -0.732 174.077 174.900 -0.152 0.000 1.320 252 G CA -0.561 44.471 45.100 -0.113 0.000 0.891 252 G HN 0.530 nan 8.290 nan 0.000 0.573 253 R N 0.310 120.728 120.500 -0.137 0.000 2.480 253 R HA 0.202 4.543 4.340 0.000 0.000 0.303 253 R C 1.720 177.858 176.300 -0.270 0.000 0.985 253 R CA 0.041 56.039 56.100 -0.170 0.000 1.051 253 R CB 0.028 30.268 30.300 -0.099 0.000 0.935 253 R HN 0.440 nan 8.270 nan 0.000 0.410 254 L N 3.431 124.362 121.223 -0.488 0.000 2.275 254 L HA -0.038 4.302 4.340 0.000 0.000 0.215 254 L C 0.136 176.474 176.870 -0.887 0.000 1.119 254 L CA 1.145 55.483 54.840 -0.836 0.000 0.790 254 L CB -0.129 41.104 42.059 -1.376 0.000 0.919 254 L HN 0.437 nan 8.230 nan 0.000 0.443 255 F N -2.540 117.360 119.950 -0.084 0.000 2.706 255 F HA 0.403 4.930 4.527 0.000 0.000 0.328 255 F C 0.429 176.201 175.800 -0.046 0.000 1.123 255 F CA -1.242 56.717 58.000 -0.069 0.000 0.978 255 F CB 0.318 39.260 39.000 -0.095 0.000 1.404 255 F HN -0.286 nan 8.300 nan 0.000 0.497 256 N N -0.358 118.465 118.700 0.206 0.000 2.645 256 N HA 0.190 4.930 4.740 0.000 0.000 0.308 256 N C -1.383 174.204 175.510 0.129 0.000 1.335 256 N CA -0.363 52.760 53.050 0.122 0.000 0.909 256 N CB 0.265 38.812 38.487 0.100 0.000 1.109 256 N HN 0.471 nan 8.380 nan 0.000 0.555 257 D N 0.718 121.194 120.400 0.128 0.000 2.468 257 D HA 0.297 4.938 4.640 0.000 0.000 0.218 257 D C -0.180 176.255 176.300 0.225 0.000 1.155 257 D CA -0.143 53.961 54.000 0.174 0.000 0.924 257 D CB 0.489 41.383 40.800 0.157 0.000 1.029 257 D HN 0.435 nan 8.370 nan 0.000 0.515 258 A N 2.409 125.398 122.820 0.282 0.000 2.327 258 A HA -0.050 4.270 4.320 0.000 0.000 0.228 258 A C 1.364 179.268 177.584 0.534 0.000 1.275 258 A CA -0.163 52.081 52.037 0.345 0.000 0.875 258 A CB -0.372 18.783 19.000 0.257 0.000 0.925 258 A HN 0.510 nan 8.150 nan 0.000 0.493 259 Y N 0.901 121.441 120.300 0.400 0.000 2.133 259 Y HA -0.174 4.376 4.550 0.000 0.000 0.287 259 Y C 2.123 178.073 175.900 0.084 0.000 1.134 259 Y CA 2.327 60.544 58.100 0.196 0.000 1.133 259 Y CB -0.088 38.460 38.460 0.146 0.000 0.987 259 Y HN 0.514 nan 8.280 nan 0.000 0.502 260 E N -0.651 119.608 120.200 0.097 0.000 2.110 260 E HA -0.183 4.167 4.350 0.000 0.000 0.193 260 E C 2.184 178.753 176.600 -0.052 0.000 0.988 260 E CA 1.511 57.899 56.400 -0.021 0.000 0.804 260 E CB -0.202 29.536 29.700 0.063 0.000 0.745 260 E HN 0.417 nan 8.360 nan 0.000 0.458 261 S N 0.890 116.614 115.700 0.040 0.000 2.382 261 S HA -0.152 4.319 4.470 0.000 0.000 0.228 261 S C 1.642 176.271 174.600 0.049 0.000 1.027 261 S CA 0.757 58.989 58.200 0.054 0.000 0.991 261 S CB -0.303 62.964 63.200 0.111 0.000 0.823 261 S HN 0.245 nan 8.310 nan 0.000 0.469 262 F N 2.726 122.557 119.950 -0.197 0.000 2.075 262 F HA -0.070 4.457 4.527 0.000 0.000 0.297 262 F C 2.107 177.679 175.800 -0.379 0.000 1.113 262 F CA 1.267 59.063 58.000 -0.339 0.000 1.218 262 F CB -0.856 37.682 39.000 -0.769 0.000 0.984 262 F HN 0.199 nan 8.300 nan 0.000 0.472 263 E N -0.102 119.757 120.200 -0.568 0.000 2.070 263 E HA -0.301 4.049 4.350 0.000 0.000 0.197 263 E C 2.204 178.593 176.600 -0.352 0.000 1.004 263 E CA 1.343 57.408 56.400 -0.557 0.000 0.805 263 E CB -0.618 28.821 29.700 -0.436 0.000 0.744 263 E HN 0.454 nan 8.360 nan 0.000 0.451 264 N N 0.782 119.350 118.700 -0.221 0.000 2.036 264 N HA -0.228 4.512 4.740 0.000 0.000 0.195 264 N C 1.899 177.331 175.510 -0.130 0.000 1.037 264 N CA 1.735 54.705 53.050 -0.133 0.000 0.855 264 N CB -0.086 38.359 38.487 -0.070 0.000 1.033 264 N HN 0.147 nan 8.380 nan 0.000 0.423 265 A N 0.932 123.678 122.820 -0.123 0.000 1.877 265 A HA -0.083 4.238 4.320 0.000 0.000 0.216 265 A C 2.619 180.113 177.584 -0.150 0.000 1.186 265 A CA 1.578 53.564 52.037 -0.085 0.000 0.620 265 A CB -0.965 18.040 19.000 0.007 0.000 0.822 265 A HN 0.208 nan 8.150 nan 0.000 0.443 266 V N 0.156 119.885 119.914 -0.309 0.000 2.255 266 V HA -0.289 3.831 4.120 0.000 0.000 0.247 266 V C 2.602 178.575 176.094 -0.202 0.000 1.051 266 V CA 2.081 64.188 62.300 -0.323 0.000 1.018 266 V CB -0.735 30.752 31.823 -0.560 0.000 0.641 266 V HN 0.580 nan 8.190 nan 0.000 0.445 267 L N -0.669 120.436 121.223 -0.195 0.000 2.012 267 L HA -0.230 4.111 4.340 0.000 0.000 0.210 267 L C 2.781 179.598 176.870 -0.088 0.000 1.073 267 L CA 1.852 56.614 54.840 -0.130 0.000 0.748 267 L CB -0.584 41.403 42.059 -0.119 0.000 0.891 267 L HN 0.255 nan 8.230 nan 0.000 0.431 268 R N -0.418 120.034 120.500 -0.080 0.000 2.193 268 R HA -0.113 4.227 4.340 0.000 0.000 0.229 268 R C 2.007 178.283 176.300 -0.039 0.000 1.110 268 R CA 1.100 57.171 56.100 -0.050 0.000 0.988 268 R CB -0.267 30.010 30.300 -0.038 0.000 0.871 268 R HN 0.342 nan 8.270 nan 0.000 0.458 269 A N 0.628 123.418 122.820 -0.051 0.000 2.251 269 A HA -0.008 4.312 4.320 0.000 0.000 0.209 269 A C 0.124 177.687 177.584 -0.035 0.000 1.187 269 A CA 0.086 52.104 52.037 -0.033 0.000 0.823 269 A CB 0.064 19.044 19.000 -0.033 0.000 0.846 269 A HN 0.366 nan 8.150 nan 0.000 0.486 270 E N -1.153 119.019 120.200 -0.047 0.000 2.513 270 E HA -0.185 4.165 4.350 0.000 0.000 0.257 270 E C -0.752 175.821 176.600 -0.045 0.000 1.098 270 E CA 0.502 56.877 56.400 -0.042 0.000 0.752 270 E CB -1.731 27.953 29.700 -0.027 0.000 1.324 270 E HN 0.703 nan 8.360 nan 0.000 0.403 271 I N 1.739 122.269 120.570 -0.066 0.000 2.312 271 I HA 0.090 4.261 4.170 0.000 0.000 0.291 271 I C 0.797 176.872 176.117 -0.070 0.000 1.031 271 I CA -0.239 61.023 61.300 -0.065 0.000 1.293 271 I CB 0.732 38.684 38.000 -0.080 0.000 1.403 271 I HN -0.053 nan 8.210 nan 0.000 0.484 272 E N 7.856 128.030 120.200 -0.044 0.000 2.197 272 E HA 0.596 4.946 4.350 0.000 0.000 0.281 272 E C -0.771 175.816 176.600 -0.022 0.000 0.995 272 E CA -0.410 55.969 56.400 -0.035 0.000 0.808 272 E CB 2.179 31.867 29.700 -0.020 0.000 1.093 272 E HN 0.459 nan 8.360 nan 0.000 0.394 273 L N 3.209 124.421 121.223 -0.019 0.000 2.434 273 L HA 0.437 4.777 4.340 0.000 0.000 0.260 273 L C -2.247 174.636 176.870 0.022 0.000 0.983 273 L CA -2.071 52.775 54.840 0.010 0.000 0.820 273 L CB 1.950 44.013 42.059 0.006 0.000 1.361 273 L HN 0.252 nan 8.230 nan 0.000 0.410 274 P HA 0.204 nan 4.420 nan 0.000 0.271 274 P C -0.343 176.988 177.300 0.053 0.000 1.233 274 P CA -0.434 62.694 63.100 0.047 0.000 0.789 274 P CB 0.378 32.115 31.700 0.061 0.000 0.951 275 K N 0.839 121.267 120.400 0.046 0.000 2.550 275 K HA 0.318 4.638 4.320 0.000 0.000 0.280 275 K C 1.342 177.987 176.600 0.075 0.000 0.987 275 K CA 0.402 56.719 56.287 0.050 0.000 1.048 275 K CB -1.562 30.963 32.500 0.041 0.000 0.879 275 K HN 1.005 nan 8.250 nan 0.000 0.491 276 G N 0.669 109.520 108.800 0.086 0.000 2.200 276 G HA2 -0.293 3.667 3.960 0.000 0.000 0.267 276 G HA3 -0.293 3.667 3.960 0.000 0.000 0.267 276 G C 1.023 176.021 174.900 0.164 0.000 0.993 276 G CA 0.718 45.890 45.100 0.120 0.000 0.701 276 G HN 0.770 nan 8.290 nan 0.000 0.524 277 Q N -1.022 118.870 119.800 0.153 0.000 2.389 277 Q HA 0.177 4.517 4.340 0.000 0.000 0.204 277 Q C 2.643 178.766 176.000 0.203 0.000 0.944 277 Q CA 0.787 56.715 55.803 0.209 0.000 0.908 277 Q CB -0.091 28.763 28.738 0.193 0.000 1.002 277 Q HN 0.579 nan 8.270 nan 0.000 0.493 278 L N 1.076 122.387 121.223 0.147 0.000 2.042 278 L HA -0.181 4.159 4.340 0.000 0.000 0.210 278 L C 2.195 179.198 176.870 0.221 0.000 1.076 278 L CA 2.252 57.165 54.840 0.122 0.000 0.749 278 L CB -0.939 41.128 42.059 0.013 0.000 0.893 278 L HN 0.274 nan 8.230 nan 0.000 0.432 279 T N -4.389 110.292 114.554 0.212 0.000 2.915 279 T HA -0.162 4.189 4.350 0.000 0.000 0.269 279 T C 1.586 176.227 174.700 -0.099 0.000 1.071 279 T CA 1.538 63.696 62.100 0.096 0.000 1.132 279 T CB -0.497 68.389 68.868 0.030 0.000 0.878 279 T HN 0.511 nan 8.240 nan 0.000 0.479 280 H N -0.792 118.300 119.070 0.036 0.000 2.827 280 H HA 0.379 4.935 4.556 0.000 0.000 0.269 280 H C 2.281 177.435 175.328 -0.290 0.000 1.031 280 H CA 0.068 56.012 56.048 -0.173 0.000 1.202 280 H CB 0.423 29.983 29.762 -0.337 0.000 1.511 280 H HN 0.205 nan 8.280 nan 0.000 0.517 281 V N 1.738 121.706 119.914 0.091 0.000 2.317 281 V HA -0.270 3.850 4.120 0.000 0.000 0.251 281 V C 2.146 178.370 176.094 0.217 0.000 1.065 281 V CA 1.652 64.081 62.300 0.216 0.000 1.049 281 V CB -0.540 31.424 31.823 0.235 0.000 0.651 281 V HN 0.315 nan 8.190 nan 0.000 0.450 282 L N 0.223 121.562 121.223 0.192 0.000 2.141 282 L HA -0.142 4.198 4.340 0.000 0.000 0.209 282 L C 2.782 179.734 176.870 0.136 0.000 1.094 282 L CA 2.097 57.042 54.840 0.175 0.000 0.763 282 L CB -0.697 41.460 42.059 0.163 0.000 0.908 282 L HN 0.484 nan 8.230 nan 0.000 0.437 283 R N -1.028 119.514 120.500 0.071 0.000 2.093 283 R HA -0.136 4.204 4.340 0.000 0.000 0.224 283 R C 2.194 178.598 176.300 0.174 0.000 1.101 283 R CA 1.000 57.138 56.100 0.064 0.000 0.979 283 R CB -0.492 29.793 30.300 -0.025 0.000 0.877 283 R HN 0.284 nan 8.270 nan 0.000 0.441 284 H N 1.132 120.335 119.070 0.222 0.000 2.319 284 H HA -0.059 4.498 4.556 0.000 0.000 0.299 284 H C 1.995 177.390 175.328 0.112 0.000 1.092 284 H CA 2.201 58.390 56.048 0.234 0.000 1.302 284 H CB -0.678 29.297 29.762 0.356 0.000 1.373 284 H HN 0.287 nan 8.280 nan 0.000 0.497 285 T N 1.530 116.291 114.554 0.346 0.000 2.699 285 T HA -0.189 4.162 4.350 0.000 0.000 0.268 285 T C 1.893 176.682 174.700 0.149 0.000 1.036 285 T CA 1.461 63.739 62.100 0.298 0.000 1.147 285 T CB -0.597 68.410 68.868 0.231 0.000 0.862 285 T HN 0.283 nan 8.240 nan 0.000 0.446 286 F N 2.348 122.292 119.950 -0.010 0.000 2.075 286 F HA 0.037 4.564 4.527 0.000 0.000 0.297 286 F C 2.448 178.190 175.800 -0.096 0.000 1.113 286 F CA 1.050 59.016 58.000 -0.056 0.000 1.218 286 F CB -0.902 38.035 39.000 -0.105 0.000 0.984 286 F HN 0.139 nan 8.300 nan 0.000 0.472 287 A N 0.212 122.815 122.820 -0.363 0.000 1.841 287 A HA -0.213 4.107 4.320 0.000 0.000 0.216 287 A C 2.360 179.558 177.584 -0.645 0.000 1.199 287 A CA 2.506 54.131 52.037 -0.686 0.000 0.621 287 A CB -1.518 16.722 19.000 -1.266 0.000 0.835 287 A HN 0.501 nan 8.150 nan 0.000 0.445 288 S N -0.637 114.624 115.700 -0.733 0.000 2.380 288 S HA -0.258 4.212 4.470 0.000 0.000 0.229 288 S C 1.862 175.972 174.600 -0.816 0.000 1.050 288 S CA 1.645 59.089 58.200 -1.259 0.000 1.100 288 S CB -0.817 61.339 63.200 -1.740 0.000 0.984 288 S HN 0.710 nan 8.310 nan 0.000 0.434 289 H N -1.020 117.737 119.070 -0.521 0.000 2.423 289 H HA -0.041 4.516 4.556 0.000 0.000 0.297 289 H C 2.078 177.235 175.328 -0.284 0.000 1.075 289 H CA 1.338 57.203 56.048 -0.304 0.000 1.342 289 H CB -0.304 29.362 29.762 -0.161 0.000 1.395 289 H HN 0.408 nan 8.280 nan 0.000 0.530 290 F N 1.472 121.159 119.950 -0.438 0.000 2.069 290 F HA -0.259 4.268 4.527 0.000 0.000 0.298 290 F C 2.399 178.031 175.800 -0.279 0.000 1.113 290 F CA 1.182 58.905 58.000 -0.462 0.000 1.214 290 F CB -0.156 38.363 39.000 -0.802 0.000 0.978 290 F HN -0.033 nan 8.300 nan 0.000 0.474 291 M N -0.243 119.224 119.600 -0.222 0.000 2.117 291 M HA -0.229 4.252 4.480 0.000 0.000 0.262 291 M C 2.323 178.529 176.300 -0.157 0.000 1.065 291 M CA 1.694 56.894 55.300 -0.165 0.000 1.114 291 M CB -1.328 31.267 32.600 -0.009 0.000 1.361 291 M HN 0.289 nan 8.290 nan 0.000 0.408 292 M N -0.111 119.394 119.600 -0.159 0.000 2.159 292 M HA -0.196 4.284 4.480 0.000 0.000 0.263 292 M C 1.252 177.482 176.300 -0.117 0.000 1.063 292 M CA 1.200 56.443 55.300 -0.095 0.000 1.110 292 M CB -0.570 31.945 32.600 -0.141 0.000 1.374 292 M HN 0.234 nan 8.290 nan 0.000 0.411 293 N N 0.189 118.786 118.700 -0.171 0.000 2.571 293 N HA 0.007 4.747 4.740 0.000 0.000 0.189 293 N C 0.958 176.340 175.510 -0.214 0.000 1.154 293 N CA 1.116 54.069 53.050 -0.161 0.000 0.907 293 N CB 0.123 38.519 38.487 -0.151 0.000 0.977 293 N HN 0.586 nan 8.380 nan 0.000 0.449 294 G N -0.677 107.977 108.800 -0.244 0.000 2.131 294 G HA2 -0.189 3.772 3.960 0.000 0.000 0.223 294 G HA3 -0.189 3.772 3.960 0.000 0.000 0.223 294 G C 0.434 175.131 174.900 -0.338 0.000 0.990 294 G CA -0.141 44.816 45.100 -0.239 0.000 0.671 294 G HN 0.569 nan 8.290 nan 0.000 0.521 295 G N -0.316 108.126 108.800 -0.596 0.000 2.483 295 G HA2 0.402 4.363 3.960 0.000 0.000 0.248 295 G HA3 0.402 4.363 3.960 0.000 0.000 0.248 295 G C 0.174 174.859 174.900 -0.358 0.000 1.248 295 G CA 0.077 44.612 45.100 -0.943 0.000 0.838 295 G HN 0.392 nan 8.290 nan 0.000 0.566 296 N N 1.434 120.071 118.700 -0.105 0.000 2.411 296 N HA -0.005 4.736 4.740 0.000 0.000 0.259 296 N C 1.488 177.119 175.510 0.202 0.000 1.103 296 N CA -0.614 52.472 53.050 0.059 0.000 0.954 296 N CB 0.992 39.518 38.487 0.064 0.000 1.085 296 N HN 0.324 nan 8.380 nan 0.000 0.485 297 I N 5.225 125.880 120.570 0.141 0.000 2.236 297 I HA -0.309 3.861 4.170 0.000 0.000 0.249 297 I C 1.747 177.958 176.117 0.156 0.000 1.102 297 I CA 1.592 62.990 61.300 0.162 0.000 1.365 297 I CB 0.073 38.136 38.000 0.106 0.000 1.051 297 I HN 0.659 nan 8.210 nan 0.000 0.420 298 L N -1.243 120.052 121.223 0.120 0.000 2.056 298 L HA -0.176 4.165 4.340 0.000 0.000 0.207 298 L C 2.495 179.430 176.870 0.108 0.000 1.078 298 L CA 0.958 55.856 54.840 0.097 0.000 0.749 298 L CB -0.817 41.281 42.059 0.066 0.000 0.901 298 L HN 0.103 nan 8.230 nan 0.000 0.433 299 V N 0.082 120.081 119.914 0.143 0.000 2.295 299 V HA -0.304 3.816 4.120 0.000 0.000 0.246 299 V C 2.412 178.550 176.094 0.074 0.000 1.049 299 V CA 1.560 63.943 62.300 0.139 0.000 1.024 299 V CB -0.423 31.547 31.823 0.244 0.000 0.648 299 V HN 0.381 nan 8.190 nan 0.000 0.447 300 L N 0.262 121.556 121.223 0.119 0.000 2.127 300 L HA -0.248 4.093 4.340 0.000 0.000 0.211 300 L C 2.593 179.489 176.870 0.043 0.000 1.089 300 L CA 2.227 57.028 54.840 -0.065 0.000 0.757 300 L CB -0.487 41.640 42.059 0.113 0.000 0.899 300 L HN 0.429 nan 8.230 nan 0.000 0.434 301 K N 0.073 120.547 120.400 0.122 0.000 2.009 301 K HA -0.281 4.039 4.320 0.000 0.000 0.210 301 K C 1.979 178.637 176.600 0.096 0.000 1.049 301 K CA 1.976 58.366 56.287 0.172 0.000 0.929 301 K CB -0.139 32.446 32.500 0.142 0.000 0.714 301 K HN 0.377 nan 8.250 nan 0.000 0.440 302 E N 0.590 120.820 120.200 0.050 0.000 2.047 302 E HA -0.170 4.180 4.350 0.000 0.000 0.191 302 E C 2.099 178.680 176.600 -0.032 0.000 0.987 302 E CA 1.258 57.668 56.400 0.017 0.000 0.799 302 E CB -0.093 29.620 29.700 0.022 0.000 0.752 302 E HN 0.363 nan 8.360 nan 0.000 0.449 303 I N 0.992 121.525 120.570 -0.061 0.000 2.300 303 I HA -0.303 3.867 4.170 0.000 0.000 0.252 303 I C 2.058 178.057 176.117 -0.196 0.000 1.119 303 I CA 1.060 62.284 61.300 -0.127 0.000 1.384 303 I CB -0.160 37.737 38.000 -0.171 0.000 1.062 303 I HN 0.244 nan 8.210 nan 0.000 0.426 304 L N -0.026 121.088 121.223 -0.181 0.000 2.585 304 L HA 0.250 4.590 4.340 0.000 0.000 0.226 304 L C 1.300 177.963 176.870 -0.345 0.000 1.113 304 L CA 0.335 54.990 54.840 -0.308 0.000 0.876 304 L CB -0.056 41.789 42.059 -0.357 0.000 1.072 304 L HN 0.441 nan 8.230 nan 0.000 0.468 305 G N 0.569 109.253 108.800 -0.193 0.000 2.256 305 G HA2 -0.296 3.664 3.960 0.000 0.000 0.272 305 G HA3 -0.296 3.664 3.960 0.000 0.000 0.272 305 G C -0.136 174.715 174.900 -0.081 0.000 1.076 305 G CA -0.117 44.916 45.100 -0.111 0.000 0.882 305 G HN 0.542 nan 8.290 nan 0.000 0.497 306 H N 0.636 119.726 119.070 0.032 0.000 2.864 306 H HA 0.366 4.922 4.556 0.000 0.000 0.281 306 H C 1.980 177.331 175.328 0.039 0.000 1.093 306 H CA 0.149 56.226 56.048 0.048 0.000 1.453 306 H CB 1.009 30.813 29.762 0.071 0.000 1.462 306 H HN 0.368 nan 8.280 nan 0.000 0.480 307 S N 1.786 117.588 115.700 0.170 0.000 2.382 307 S HA -0.133 4.337 4.470 0.000 0.000 0.228 307 S C 1.161 175.812 174.600 0.085 0.000 1.027 307 S CA 1.066 59.326 58.200 0.100 0.000 0.991 307 S CB -0.082 63.164 63.200 0.077 0.000 0.823 307 S HN 0.690 nan 8.310 nan 0.000 0.469 308 T N -1.630 112.975 114.554 0.084 0.000 2.856 308 T HA 0.629 4.979 4.350 0.000 0.000 0.283 308 T C 0.549 175.261 174.700 0.021 0.000 1.008 308 T CA -0.852 61.273 62.100 0.042 0.000 0.997 308 T CB 1.471 70.350 68.868 0.018 0.000 0.992 308 T HN 0.006 nan 8.240 nan 0.000 0.454 309 I N 1.416 121.998 120.570 0.020 0.000 2.700 309 I HA -0.024 4.147 4.170 0.000 0.000 0.261 309 I C 1.852 177.947 176.117 -0.037 0.000 1.219 309 I CA 1.450 62.756 61.300 0.010 0.000 1.463 309 I CB -0.562 37.452 38.000 0.024 0.000 1.092 309 I HN 0.795 nan 8.210 nan 0.000 0.452 310 E N 0.272 120.444 120.200 -0.046 0.000 2.038 310 E HA -0.256 4.095 4.350 0.000 0.000 0.195 310 E C 2.147 178.668 176.600 -0.131 0.000 1.000 310 E CA 2.250 58.610 56.400 -0.066 0.000 0.803 310 E CB -0.444 29.228 29.700 -0.047 0.000 0.750 310 E HN 0.516 nan 8.360 nan 0.000 0.448 311 M N 0.033 119.513 119.600 -0.201 0.000 2.080 311 M HA -0.171 4.309 4.480 0.000 0.000 0.260 311 M C 2.149 178.155 176.300 -0.490 0.000 1.068 311 M CA 1.966 57.044 55.300 -0.370 0.000 1.109 311 M CB -0.714 31.576 32.600 -0.517 0.000 1.342 311 M HN 0.059 nan 8.290 nan 0.000 0.405 312 T N 0.307 114.583 114.554 -0.463 0.000 2.915 312 T HA -0.045 4.305 4.350 0.000 0.000 0.269 312 T C 1.782 176.496 174.700 0.023 0.000 1.071 312 T CA 0.914 62.965 62.100 -0.081 0.000 1.132 312 T CB -0.123 68.799 68.868 0.090 0.000 0.878 312 T HN 0.250 nan 8.240 nan 0.000 0.479 313 M N 1.291 120.853 119.600 -0.064 0.000 2.267 313 M HA 0.005 4.485 4.480 0.000 0.000 0.263 313 M C 1.996 178.233 176.300 -0.105 0.000 1.063 313 M CA 1.147 56.419 55.300 -0.046 0.000 1.090 313 M CB -0.982 31.590 32.600 -0.047 0.000 1.392 313 M HN 0.233 nan 8.290 nan 0.000 0.422 314 R N -1.206 119.152 120.500 -0.236 0.000 2.377 314 R HA -0.156 4.184 4.340 0.000 0.000 0.207 314 R C 0.739 176.712 176.300 -0.544 0.000 1.075 314 R CA 0.839 56.718 56.100 -0.368 0.000 1.035 314 R CB -0.185 29.828 30.300 -0.479 0.000 0.857 314 R HN 0.406 nan 8.270 nan 0.000 0.475 315 Y N -1.863 118.392 120.300 -0.075 0.000 2.453 315 Y HA 0.326 4.876 4.550 0.000 0.000 0.247 315 Y C 1.943 177.756 175.900 -0.146 0.000 1.124 315 Y CA -0.253 57.802 58.100 -0.076 0.000 1.243 315 Y CB 0.102 38.573 38.460 0.018 0.000 1.213 315 Y HN -0.021 nan 8.280 nan 0.000 0.523 316 A N 0.876 123.671 122.820 -0.041 0.000 1.948 316 A HA -0.273 4.047 4.320 0.000 0.000 0.220 316 A C 2.006 179.553 177.584 -0.060 0.000 1.177 316 A CA 2.253 54.281 52.037 -0.015 0.000 0.636 316 A CB -1.169 17.833 19.000 0.003 0.000 0.815 316 A HN 0.719 nan 8.150 nan 0.000 0.449 317 H N -3.120 115.891 119.070 -0.099 0.000 2.518 317 H HA -0.057 4.499 4.556 0.000 0.000 0.289 317 H C 1.465 176.624 175.328 -0.282 0.000 1.051 317 H CA 1.215 57.125 56.048 -0.231 0.000 1.280 317 H CB -0.510 29.038 29.762 -0.357 0.000 1.380 317 H HN 0.524 nan 8.280 nan 0.000 0.566 318 F N 1.994 121.845 119.950 -0.164 0.000 2.615 318 F HA 0.277 4.804 4.527 0.000 0.000 0.297 318 F C 1.851 177.609 175.800 -0.071 0.000 1.124 318 F CA 0.251 58.191 58.000 -0.101 0.000 1.451 318 F CB -0.051 38.820 39.000 -0.215 0.000 1.103 318 F HN 0.170 nan 8.300 nan 0.000 0.569 319 A N 1.484 124.356 122.820 0.087 0.000 2.522 319 A HA 0.279 4.600 4.320 0.000 0.000 0.256 319 A C -2.200 175.407 177.584 0.038 0.000 1.086 319 A CA -1.082 50.978 52.037 0.038 0.000 0.763 319 A CB -0.709 18.308 19.000 0.027 0.000 1.024 319 A HN -0.039 nan 8.150 nan 0.000 0.502 320 P HA 0.151 nan 4.420 nan 0.000 0.276 320 P C -0.163 177.205 177.300 0.114 0.000 1.264 320 P CA 0.184 63.323 63.100 0.065 0.000 0.769 320 P CB 0.982 32.686 31.700 0.006 0.000 0.840 321 S N 3.049 118.846 115.700 0.162 0.000 2.499 321 S HA 0.187 4.657 4.470 0.000 0.000 0.275 321 S C -0.482 174.306 174.600 0.314 0.000 1.257 321 S CA -0.163 58.138 58.200 0.169 0.000 1.050 321 S CB -0.401 62.852 63.200 0.088 0.000 0.937 321 S HN 0.334 nan 8.310 nan 0.000 0.490 322 H N 5.010 124.089 119.070 0.014 0.000 2.569 322 H HA 0.346 4.902 4.556 0.000 0.000 0.247 322 H C 0.180 175.507 175.328 -0.001 0.000 1.346 322 H CA -0.473 55.576 56.048 0.001 0.000 1.502 322 H CB 0.582 30.344 29.762 0.001 0.000 1.512 322 H HN 0.477 nan 8.280 nan 0.000 0.502 323 L N 1.405 122.658 121.223 0.050 0.000 2.465 323 L HA -0.078 4.263 4.340 0.000 0.000 0.224 323 L C 2.343 179.209 176.870 -0.008 0.000 1.145 323 L CA 0.858 55.714 54.840 0.027 0.000 0.834 323 L CB -0.076 41.990 42.059 0.011 0.000 0.944 323 L HN 0.615 nan 8.230 nan 0.000 0.451 324 E N -0.331 119.845 120.200 -0.040 0.000 2.268 324 E HA -0.204 4.146 4.350 0.000 0.000 0.195 324 E C 1.998 178.532 176.600 -0.110 0.000 0.995 324 E CA 1.313 57.669 56.400 -0.072 0.000 0.836 324 E CB -0.506 29.137 29.700 -0.096 0.000 0.763 324 E HN 0.586 nan 8.360 nan 0.000 0.491 325 S N 1.657 117.288 115.700 -0.114 0.000 2.400 325 S HA -0.092 4.378 4.470 0.000 0.000 0.232 325 S C 2.293 176.708 174.600 -0.308 0.000 1.025 325 S CA 1.094 59.095 58.200 -0.331 0.000 0.993 325 S CB -0.473 62.613 63.200 -0.190 0.000 0.808 325 S HN 0.424 nan 8.310 nan 0.000 0.478 326 A N 1.354 124.131 122.820 -0.072 0.000 2.032 326 A HA 0.004 4.324 4.320 0.000 0.000 0.221 326 A C 2.309 179.872 177.584 -0.035 0.000 1.165 326 A CA 1.755 53.795 52.037 0.005 0.000 0.645 326 A CB -1.034 17.980 19.000 0.023 0.000 0.807 326 A HN 0.552 nan 8.150 nan 0.000 0.453 327 V N 0.295 120.156 119.914 -0.088 0.000 2.809 327 V HA -0.191 3.929 4.120 0.000 0.000 0.256 327 V C 2.210 178.245 176.094 -0.097 0.000 1.080 327 V CA 2.099 64.353 62.300 -0.075 0.000 1.102 327 V CB -0.698 31.080 31.823 -0.074 0.000 0.705 327 V HN 0.872 nan 8.190 nan 0.000 0.475 328 K N -1.714 118.558 120.400 -0.213 0.000 2.360 328 K HA 0.187 4.507 4.320 0.000 0.000 0.196 328 K C 1.334 177.892 176.600 -0.069 0.000 1.049 328 K CA 0.302 56.456 56.287 -0.222 0.000 1.049 328 K CB 0.093 32.379 32.500 -0.358 0.000 0.881 328 K HN 0.299 nan 8.250 nan 0.000 0.542 329 F N 2.463 122.421 119.950 0.014 0.000 2.721 329 F HA 0.182 4.709 4.527 0.000 0.000 0.301 329 F C 0.060 175.866 175.800 0.011 0.000 1.096 329 F CA -1.659 56.348 58.000 0.012 0.000 1.308 329 F CB -0.704 38.304 39.000 0.014 0.000 1.086 329 F HN 0.100 nan 8.300 nan 0.000 0.587 330 N N 2.841 121.642 118.700 0.168 0.000 2.518 330 N HA 0.066 4.807 4.740 0.000 0.000 0.266 330 N C -1.894 173.663 175.510 0.079 0.000 1.196 330 N CA -1.199 51.913 53.050 0.103 0.000 0.947 330 N CB 0.352 38.877 38.487 0.062 0.000 1.098 330 N HN -0.139 nan 8.380 nan 0.000 0.450 331 P HA -0.133 nan 4.420 nan 0.000 0.234 331 P C 1.014 178.335 177.300 0.034 0.000 1.167 331 P CA 0.376 63.502 63.100 0.043 0.000 0.763 331 P CB 0.207 31.927 31.700 0.033 0.000 0.835 332 L N 0.834 122.076 121.223 0.032 0.000 2.095 332 L HA -0.048 4.293 4.340 0.000 0.000 0.204 332 L C 2.307 179.191 176.870 0.023 0.000 1.080 332 L CA 2.386 57.240 54.840 0.023 0.000 0.759 332 L CB -1.116 40.954 42.059 0.019 0.000 0.914 332 L HN -0.013 nan 8.230 nan 0.000 0.439 333 S N -1.595 114.122 115.700 0.027 0.000 2.460 333 S HA 0.114 4.584 4.470 0.000 0.000 0.226 333 S C 0.992 175.612 174.600 0.034 0.000 1.057 333 S CA 0.257 58.472 58.200 0.025 0.000 0.948 333 S CB -0.345 62.865 63.200 0.017 0.000 0.822 333 S HN 0.439 nan 8.310 nan 0.000 0.512 334 N N 3.006 121.737 118.700 0.052 0.000 2.844 334 N HA 0.404 5.145 4.740 0.000 0.000 0.268 334 N C -3.167 172.383 175.510 0.066 0.000 1.574 334 N CA -1.961 51.128 53.050 0.065 0.000 0.838 334 N CB 1.164 39.709 38.487 0.096 0.000 1.177 334 N HN 0.205 nan 8.380 nan 0.000 0.495 335 P HA 0.120 nan 4.420 nan 0.000 0.271 335 P C 0.447 177.766 177.300 0.031 0.000 1.226 335 P CA -0.098 63.024 63.100 0.036 0.000 0.765 335 P CB 1.565 33.281 31.700 0.026 0.000 0.835 336 A N 3.649 126.483 122.820 0.024 0.000 1.845 336 A HA -0.134 4.186 4.320 0.000 0.000 0.215 336 A C 0.744 178.332 177.584 0.008 0.000 1.195 336 A CA 1.321 53.365 52.037 0.012 0.000 0.616 336 A CB -0.791 18.205 19.000 -0.007 0.000 0.832 336 A HN 0.621 nan 8.150 nan 0.000 0.443 337 Q N 0.000 119.804 119.800 0.006 0.000 2.315 337 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 337 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 337 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481