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 1oi9_1_D DATA FIRST_RESID 178 DATA SEQUENCE YHEDIHTYLR EMEVKCKPKV GYMKKQPDIT NSMRAILVDW LVEVGEEYKL DATA SEQUENCE QNETLHLAVN YIDRFLSSMS VLRGKLQLVG TAAMLLASKF EEIYPPEVAE DATA SEQUENCE FVYITDDTYT KKQVLRMEHL VLKVLTFDLA APTVNQFLTQ YFLHQQPANC DATA SEQUENCE KVESLAMFLG ELSLIDADPY LKYLPSVIAG AAFHLALYTV TGQSWPESLI DATA SEQUENCE RKTGYTLESL KPCLMDLHQT YLKAPQHAQQ SIREKYKNSK YHGVSLLNPP DATA SEQUENCE ETL 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 178 Y HA 0.000 nan 4.550 nan 0.000 0.201 178 Y C 0.000 176.013 175.900 0.188 0.000 1.272 178 Y CA 0.000 58.195 58.100 0.158 0.000 1.940 178 Y CB 0.000 38.507 38.460 0.079 0.000 1.050 179 H N 0.465 119.631 119.070 0.160 0.000 2.426 179 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 179 H C 1.896 177.316 175.328 0.154 0.000 1.107 179 H CA 2.060 58.191 56.048 0.140 0.000 1.298 179 H CB 0.229 30.050 29.762 0.098 0.000 1.377 179 H HN 0.284 nan 8.280 nan 0.000 0.519 180 E N -0.044 120.310 120.200 0.256 0.000 2.190 180 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 180 E C 1.477 178.217 176.600 0.234 0.000 0.978 180 E CA 0.513 57.041 56.400 0.213 0.000 0.839 180 E CB 0.123 29.903 29.700 0.133 0.000 0.787 180 E HN 0.329 nan 8.360 nan 0.000 0.473 181 D N 0.130 120.656 120.400 0.211 0.000 2.092 181 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 181 D C 1.905 178.334 176.300 0.216 0.000 0.994 181 D CA 1.167 55.286 54.000 0.199 0.000 0.828 181 D CB -0.237 40.690 40.800 0.211 0.000 0.963 181 D HN 0.221 nan 8.370 nan 0.000 0.450 182 I N 0.410 121.108 120.570 0.214 0.000 2.163 182 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 182 I C 2.497 178.737 176.117 0.205 0.000 1.085 182 I CA 1.298 62.712 61.300 0.190 0.000 1.347 182 I CB -0.350 37.714 38.000 0.106 0.000 1.044 182 I HN 0.217 nan 8.210 nan 0.000 0.408 183 H N 0.860 120.018 119.070 0.147 0.000 2.319 183 H HA -0.186 4.370 4.556 -0.000 0.000 0.297 183 H C 2.160 177.615 175.328 0.212 0.000 1.097 183 H CA 2.309 58.469 56.048 0.187 0.000 1.285 183 H CB -0.035 29.842 29.762 0.193 0.000 1.368 183 H HN 0.273 nan 8.280 nan 0.000 0.495 184 T N 0.652 115.324 114.554 0.196 0.000 2.708 184 T HA -0.202 4.148 4.350 -0.000 0.000 0.266 184 T C 1.762 176.531 174.700 0.115 0.000 1.037 184 T CA 1.550 63.729 62.100 0.132 0.000 1.146 184 T CB -0.811 68.162 68.868 0.176 0.000 0.865 184 T HN 0.403 nan 8.240 nan 0.000 0.435 185 Y N 1.996 122.314 120.300 0.030 0.000 2.097 185 Y HA -0.105 4.445 4.550 -0.000 0.000 0.282 185 Y C 2.047 177.951 175.900 0.007 0.000 1.152 185 Y CA 0.968 59.079 58.100 0.018 0.000 1.136 185 Y CB -0.831 37.640 38.460 0.018 0.000 0.975 185 Y HN 0.133 nan 8.280 nan 0.000 0.498 186 L N -0.244 120.897 121.223 -0.138 0.000 2.129 186 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 186 L C 2.640 179.503 176.870 -0.012 0.000 1.087 186 L CA 1.234 55.953 54.840 -0.201 0.000 0.757 186 L CB -0.497 41.411 42.059 -0.251 0.000 0.896 186 L HN 0.146 nan 8.230 nan 0.000 0.434 187 R N -0.101 120.402 120.500 0.005 0.000 2.090 187 R HA -0.147 4.193 4.340 -0.000 0.000 0.228 187 R C 2.052 178.348 176.300 -0.006 0.000 1.110 187 R CA 1.200 57.306 56.100 0.010 0.000 0.973 187 R CB -0.363 29.881 30.300 -0.095 0.000 0.869 187 R HN 0.514 nan 8.270 nan 0.000 0.440 188 E N 0.274 120.456 120.200 -0.030 0.000 2.031 188 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 188 E C 1.727 178.282 176.600 -0.074 0.000 0.994 188 E CA 1.079 57.463 56.400 -0.027 0.000 0.800 188 E CB 0.097 29.808 29.700 0.018 0.000 0.752 188 E HN 0.020 nan 8.360 nan 0.000 0.447 189 M N 1.211 120.694 119.600 -0.195 0.000 2.229 189 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 189 M C 2.199 178.443 176.300 -0.092 0.000 1.063 189 M CA 1.691 56.866 55.300 -0.208 0.000 1.114 189 M CB -1.135 31.215 32.600 -0.417 0.000 1.387 189 M HN 0.325 nan 8.290 nan 0.000 0.420 190 E N 0.345 120.523 120.200 -0.035 0.000 2.209 190 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 190 E C 1.615 178.234 176.600 0.031 0.000 0.993 190 E CA 1.545 57.968 56.400 0.038 0.000 0.819 190 E CB -0.395 29.394 29.700 0.148 0.000 0.745 190 E HN 0.339 nan 8.360 nan 0.000 0.477 191 V N 0.920 120.843 119.914 0.015 0.000 2.535 191 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 191 V C 2.263 178.362 176.094 0.007 0.000 1.045 191 V CA 1.746 64.056 62.300 0.016 0.000 1.058 191 V CB -0.422 31.410 31.823 0.015 0.000 0.689 191 V HN 0.155 nan 8.190 nan 0.000 0.461 192 K N -0.459 119.937 120.400 -0.007 0.000 2.211 192 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 192 K C 1.786 178.381 176.600 -0.007 0.000 1.050 192 K CA 1.465 57.747 56.287 -0.009 0.000 0.945 192 K CB -0.221 32.269 32.500 -0.018 0.000 0.732 192 K HN 0.455 nan 8.250 nan 0.000 0.451 193 C N 1.010 120.306 119.300 -0.007 0.000 2.791 193 C HA 0.162 4.622 4.460 -0.000 0.000 0.270 193 C C 0.735 175.739 174.990 0.023 0.000 1.257 193 C CA -0.755 58.264 59.018 0.002 0.000 1.699 193 C CB -0.810 26.927 27.740 -0.006 0.000 1.904 193 C HN 0.251 nan 8.230 nan 0.000 0.603 194 K N 2.797 123.213 120.400 0.026 0.000 2.379 194 K HA 0.173 4.493 4.320 -0.000 0.000 0.284 194 K C -1.932 174.693 176.600 0.043 0.000 1.044 194 K CA -0.774 55.537 56.287 0.041 0.000 0.974 194 K CB 0.633 33.154 32.500 0.036 0.000 0.962 194 K HN 0.183 nan 8.250 nan 0.000 0.474 195 P HA 0.003 nan 4.420 nan 0.000 0.274 195 P C -1.260 176.100 177.300 0.101 0.000 1.260 195 P CA -0.271 62.875 63.100 0.077 0.000 0.793 195 P CB 0.430 32.207 31.700 0.130 0.000 1.048 196 K N 0.474 120.952 120.400 0.129 0.000 2.349 196 K HA 0.162 4.482 4.320 -0.000 0.000 0.289 196 K C 0.775 177.491 176.600 0.194 0.000 1.064 196 K CA -0.396 55.973 56.287 0.136 0.000 0.947 196 K CB 0.104 32.667 32.500 0.106 0.000 1.007 196 K HN 0.040 nan 8.250 nan 0.000 0.478 197 V N 3.941 123.903 119.914 0.080 0.000 2.332 197 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 197 V C 1.725 177.797 176.094 -0.036 0.000 1.055 197 V CA 2.239 64.549 62.300 0.016 0.000 1.038 197 V CB -0.460 31.343 31.823 -0.032 0.000 0.651 197 V HN 1.030 nan 8.190 nan 0.000 0.450 198 G N -1.423 107.370 108.800 -0.012 0.000 3.448 198 G HA2 0.034 3.994 3.960 -0.000 0.000 0.261 198 G HA3 0.034 3.994 3.960 -0.000 0.000 0.261 198 G C 0.926 175.811 174.900 -0.025 0.000 1.173 198 G CA 0.274 45.345 45.100 -0.049 0.000 0.835 198 G HN 0.671 nan 8.290 nan 0.000 0.534 199 Y N -0.693 119.603 120.300 -0.006 0.000 2.181 199 Y HA -0.071 4.479 4.550 -0.000 0.000 0.288 199 Y C 2.313 178.214 175.900 0.002 0.000 1.146 199 Y CA 1.375 59.472 58.100 -0.004 0.000 1.164 199 Y CB -0.411 38.049 38.460 -0.000 0.000 0.982 199 Y HN 0.180 nan 8.280 nan 0.000 0.515 200 M N 1.398 120.771 119.600 -0.378 0.000 2.202 200 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 200 M C 1.757 178.030 176.300 -0.044 0.000 1.063 200 M CA 1.746 56.935 55.300 -0.185 0.000 1.097 200 M CB -0.443 31.967 32.600 -0.316 0.000 1.382 200 M HN 0.292 nan 8.290 nan 0.000 0.413 201 K N -0.871 119.495 120.400 -0.058 0.000 2.280 201 K HA -0.156 4.164 4.320 -0.000 0.000 0.202 201 K C 1.683 178.289 176.600 0.010 0.000 1.047 201 K CA 1.099 57.373 56.287 -0.022 0.000 0.942 201 K CB -0.091 32.391 32.500 -0.030 0.000 0.739 201 K HN 0.337 nan 8.250 nan 0.000 0.457 202 K N 0.163 120.587 120.400 0.040 0.000 2.379 202 K HA 0.060 4.380 4.320 -0.000 0.000 0.194 202 K C 0.141 176.777 176.600 0.061 0.000 1.031 202 K CA 0.118 56.435 56.287 0.050 0.000 1.037 202 K CB 0.578 33.115 32.500 0.061 0.000 0.824 202 K HN -0.008 nan 8.250 nan 0.000 0.516 203 Q N 0.802 120.654 119.800 0.086 0.000 2.337 203 Q HA 0.095 4.435 4.340 -0.000 0.000 0.255 203 Q C -2.072 173.959 176.000 0.052 0.000 0.997 203 Q CA -1.551 54.304 55.803 0.086 0.000 0.925 203 Q CB 1.257 30.079 28.738 0.139 0.000 1.212 203 Q HN 0.034 nan 8.270 nan 0.000 0.436 204 P HA -0.070 nan 4.420 nan 0.000 0.223 204 P C 0.405 177.721 177.300 0.027 0.000 1.151 204 P CA 0.976 64.092 63.100 0.026 0.000 0.787 204 P CB 0.545 32.257 31.700 0.020 0.000 0.788 205 D N -1.502 118.920 120.400 0.036 0.000 2.479 205 D HA 0.128 4.768 4.640 -0.000 0.000 0.221 205 D C 0.512 176.836 176.300 0.040 0.000 1.104 205 D CA -0.037 53.984 54.000 0.034 0.000 0.849 205 D CB 0.419 41.239 40.800 0.034 0.000 1.072 205 D HN 0.119 nan 8.370 nan 0.000 0.502 206 I N -1.116 119.487 120.570 0.055 0.000 2.797 206 I HA 0.664 4.834 4.170 -0.000 0.000 0.307 206 I C -0.181 175.968 176.117 0.053 0.000 1.033 206 I CA -0.795 60.542 61.300 0.062 0.000 1.071 206 I CB 2.183 40.238 38.000 0.092 0.000 1.255 206 I HN -0.185 nan 8.210 nan 0.000 0.445 207 T N -1.017 113.563 114.554 0.044 0.000 2.887 207 T HA 0.377 4.727 4.350 -0.000 0.000 0.292 207 T C 0.504 175.217 174.700 0.022 0.000 1.087 207 T CA -0.838 61.274 62.100 0.021 0.000 1.009 207 T CB 1.475 70.350 68.868 0.013 0.000 1.203 207 T HN 0.597 nan 8.240 nan 0.000 0.518 208 N N 0.634 119.331 118.700 -0.005 0.000 2.205 208 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 208 N C 1.912 177.444 175.510 0.037 0.000 1.015 208 N CA 1.463 54.515 53.050 0.003 0.000 0.862 208 N CB -0.473 38.004 38.487 -0.016 0.000 0.986 208 N HN 0.645 nan 8.380 nan 0.000 0.429 209 S N 0.390 116.107 115.700 0.030 0.000 2.387 209 S HA 0.059 4.529 4.470 -0.000 0.000 0.226 209 S C 1.967 176.598 174.600 0.052 0.000 1.026 209 S CA 0.503 58.726 58.200 0.037 0.000 0.972 209 S CB 0.030 63.240 63.200 0.016 0.000 0.814 209 S HN 0.182 nan 8.310 nan 0.000 0.477 210 M N 0.798 120.427 119.600 0.048 0.000 2.080 210 M HA -0.108 4.372 4.480 -0.000 0.000 0.260 210 M C 2.509 178.857 176.300 0.080 0.000 1.068 210 M CA 1.625 56.959 55.300 0.057 0.000 1.109 210 M CB -0.456 32.175 32.600 0.052 0.000 1.342 210 M HN 0.304 nan 8.290 nan 0.000 0.405 211 R N 0.618 121.172 120.500 0.089 0.000 2.091 211 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 211 R C 2.165 178.532 176.300 0.112 0.000 1.136 211 R CA 1.696 57.862 56.100 0.111 0.000 0.959 211 R CB -0.292 30.080 30.300 0.120 0.000 0.856 211 R HN 0.375 nan 8.270 nan 0.000 0.437 212 A N 1.258 124.143 122.820 0.109 0.000 1.883 212 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 212 A C 2.185 179.849 177.584 0.134 0.000 1.186 212 A CA 1.602 53.717 52.037 0.129 0.000 0.624 212 A CB -0.577 18.521 19.000 0.164 0.000 0.822 212 A HN 0.374 nan 8.150 nan 0.000 0.444 213 I N -0.910 119.733 120.570 0.122 0.000 2.163 213 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 213 I C 2.464 178.685 176.117 0.173 0.000 1.085 213 I CA 1.522 62.899 61.300 0.127 0.000 1.347 213 I CB -0.280 37.771 38.000 0.084 0.000 1.044 213 I HN 0.445 nan 8.210 nan 0.000 0.408 214 L N 0.363 121.684 121.223 0.163 0.000 2.017 214 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 214 L C 2.353 179.391 176.870 0.280 0.000 1.073 214 L CA 1.849 56.828 54.840 0.232 0.000 0.745 214 L CB -0.517 41.644 42.059 0.171 0.000 0.894 214 L HN -0.005 nan 8.230 nan 0.000 0.432 215 V N -0.223 119.794 119.914 0.172 0.000 2.515 215 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 215 V C 2.257 178.406 176.094 0.090 0.000 1.058 215 V CA 1.845 64.209 62.300 0.107 0.000 1.064 215 V CB -0.772 31.083 31.823 0.052 0.000 0.675 215 V HN 0.563 nan 8.190 nan 0.000 0.461 216 D N -1.113 119.363 120.400 0.127 0.000 2.117 216 D HA -0.252 4.388 4.640 -0.000 0.000 0.198 216 D C 1.884 178.274 176.300 0.151 0.000 0.982 216 D CA 1.387 55.456 54.000 0.116 0.000 0.828 216 D CB -0.204 40.677 40.800 0.135 0.000 0.967 216 D HN 0.537 nan 8.370 nan 0.000 0.464 217 W N 0.991 122.321 121.300 0.050 0.000 2.342 217 W HA -0.126 4.534 4.660 0.000 0.000 0.297 217 W C 1.591 178.152 176.519 0.070 0.000 1.213 217 W CA 1.276 58.657 57.345 0.061 0.000 1.251 217 W CB -0.402 29.096 29.460 0.064 0.000 1.136 217 W HN 0.036 nan 8.180 nan 0.000 0.526 218 L N -0.095 121.076 121.223 -0.085 0.000 2.083 218 L HA -0.249 4.090 4.340 -0.000 0.000 0.209 218 L C 2.339 179.091 176.870 -0.197 0.000 1.083 218 L CA 1.261 55.939 54.840 -0.270 0.000 0.752 218 L CB -1.309 40.709 42.059 -0.068 0.000 0.899 218 L HN -0.123 nan 8.230 nan 0.000 0.433 219 V N -0.002 119.855 119.914 -0.096 0.000 2.255 219 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 219 V C 2.437 178.487 176.094 -0.073 0.000 1.051 219 V CA 2.015 64.277 62.300 -0.064 0.000 1.018 219 V CB -0.637 31.174 31.823 -0.019 0.000 0.641 219 V HN 0.489 nan 8.190 nan 0.000 0.445 220 E N 0.074 120.223 120.200 -0.085 0.000 2.049 220 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 220 E C 2.289 178.819 176.600 -0.117 0.000 1.007 220 E CA 1.770 58.124 56.400 -0.076 0.000 0.809 220 E CB -0.443 29.227 29.700 -0.051 0.000 0.749 220 E HN 0.480 nan 8.360 nan 0.000 0.450 221 V N 1.238 120.993 119.914 -0.264 0.000 2.287 221 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 221 V C 2.477 178.564 176.094 -0.011 0.000 1.053 221 V CA 2.113 64.294 62.300 -0.199 0.000 1.027 221 V CB -1.183 30.329 31.823 -0.517 0.000 0.646 221 V HN 0.442 nan 8.190 nan 0.000 0.447 222 G N -0.703 108.063 108.800 -0.058 0.000 2.469 222 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 222 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 222 G C 1.519 176.441 174.900 0.036 0.000 1.136 222 G CA 0.881 45.988 45.100 0.012 0.000 0.759 222 G HN 0.471 nan 8.290 nan 0.000 0.562 223 E N 0.358 120.560 120.200 0.004 0.000 2.028 223 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 223 E C 2.374 178.954 176.600 -0.033 0.000 0.984 223 E CA 1.137 57.537 56.400 -0.000 0.000 0.800 223 E CB -0.510 29.185 29.700 -0.007 0.000 0.758 223 E HN 0.519 nan 8.360 nan 0.000 0.448 224 E N -0.021 120.138 120.200 -0.068 0.000 2.147 224 E HA -0.208 4.141 4.350 -0.000 0.000 0.199 224 E C 1.162 177.534 176.600 -0.379 0.000 1.005 224 E CA 1.386 57.660 56.400 -0.210 0.000 0.810 224 E CB -0.312 29.259 29.700 -0.214 0.000 0.736 224 E HN 0.336 nan 8.360 nan 0.000 0.460 225 Y N -0.052 120.204 120.300 -0.073 0.000 2.485 225 Y HA 0.342 4.892 4.550 -0.000 0.000 0.260 225 Y C 0.017 175.892 175.900 -0.041 0.000 1.173 225 Y CA 0.007 58.060 58.100 -0.078 0.000 1.252 225 Y CB 0.363 38.742 38.460 -0.135 0.000 1.123 225 Y HN -0.143 nan 8.280 nan 0.000 0.524 226 K N 0.826 121.261 120.400 0.058 0.000 3.148 226 K HA -0.210 4.110 4.320 -0.000 0.000 0.267 226 K C -0.818 175.832 176.600 0.083 0.000 0.996 226 K CA 0.249 56.565 56.287 0.049 0.000 0.737 226 K CB -1.932 30.578 32.500 0.017 0.000 1.308 226 K HN 0.347 nan 8.250 nan 0.000 0.470 227 L N 1.221 122.503 121.223 0.098 0.000 2.395 227 L HA 0.147 4.487 4.340 -0.000 0.000 0.269 227 L C 1.270 178.198 176.870 0.098 0.000 1.133 227 L CA -0.820 54.080 54.840 0.101 0.000 0.812 227 L CB 0.513 42.631 42.059 0.100 0.000 1.125 227 L HN 0.091 nan 8.230 nan 0.000 0.452 228 Q N 1.960 121.818 119.800 0.097 0.000 2.354 228 Q HA -0.059 4.281 4.340 -0.000 0.000 0.310 228 Q C 0.615 176.681 176.000 0.110 0.000 1.104 228 Q CA 0.313 56.177 55.803 0.102 0.000 0.968 228 Q CB 0.268 29.056 28.738 0.083 0.000 1.251 228 Q HN 0.561 nan 8.270 nan 0.000 0.411 229 N N 1.772 120.553 118.700 0.134 0.000 2.396 229 N HA -0.156 4.584 4.740 -0.000 0.000 0.180 229 N C 1.400 177.041 175.510 0.218 0.000 1.028 229 N CA 0.633 53.785 53.050 0.170 0.000 0.893 229 N CB 0.137 38.745 38.487 0.203 0.000 0.967 229 N HN 0.541 nan 8.380 nan 0.000 0.440 230 E N 1.578 121.849 120.200 0.119 0.000 2.058 230 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 230 E C 1.522 178.170 176.600 0.081 0.000 0.997 230 E CA 1.776 58.217 56.400 0.068 0.000 0.801 230 E CB -0.416 29.301 29.700 0.028 0.000 0.746 230 E HN 0.170 nan 8.360 nan 0.000 0.450 231 T N 1.747 116.346 114.554 0.074 0.000 2.653 231 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 231 T C 1.712 176.405 174.700 -0.012 0.000 1.035 231 T CA 1.398 63.526 62.100 0.046 0.000 1.154 231 T CB -0.413 68.499 68.868 0.074 0.000 0.862 231 T HN 0.192 nan 8.240 nan 0.000 0.441 232 L N 0.034 121.265 121.223 0.013 0.000 2.046 232 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 232 L C 2.356 179.152 176.870 -0.124 0.000 1.077 232 L CA 2.061 56.867 54.840 -0.056 0.000 0.747 232 L CB -0.556 41.470 42.059 -0.055 0.000 0.896 232 L HN 0.371 nan 8.230 nan 0.000 0.432 233 H N -0.323 118.686 119.070 -0.102 0.000 2.321 233 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 233 H C 2.312 177.517 175.328 -0.204 0.000 1.087 233 H CA 1.902 57.878 56.048 -0.119 0.000 1.319 233 H CB -0.108 29.598 29.762 -0.093 0.000 1.379 233 H HN 0.240 nan 8.280 nan 0.000 0.501 234 L N -0.245 120.880 121.223 -0.163 0.000 2.012 234 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 234 L C 2.771 179.094 176.870 -0.911 0.000 1.073 234 L CA 1.037 55.560 54.840 -0.528 0.000 0.748 234 L CB -0.656 41.110 42.059 -0.488 0.000 0.891 234 L HN 0.364 nan 8.230 nan 0.000 0.431 235 A N -0.299 122.177 122.820 -0.574 0.000 1.903 235 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 235 A C 2.338 179.770 177.584 -0.254 0.000 1.191 235 A CA 2.371 54.169 52.037 -0.399 0.000 0.638 235 A CB -1.057 17.846 19.000 -0.161 0.000 0.823 235 A HN 0.223 nan 8.150 nan 0.000 0.451 236 V N 1.159 120.962 119.914 -0.184 0.000 2.343 236 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 236 V C 2.516 178.588 176.094 -0.037 0.000 1.051 236 V CA 2.103 64.357 62.300 -0.078 0.000 1.036 236 V CB -0.993 30.781 31.823 -0.082 0.000 0.654 236 V HN 0.797 nan 8.190 nan 0.000 0.451 237 N N -0.256 118.391 118.700 -0.089 0.000 2.061 237 N HA -0.247 4.493 4.740 -0.000 0.000 0.193 237 N C 1.972 177.549 175.510 0.112 0.000 1.030 237 N CA 2.004 55.051 53.050 -0.005 0.000 0.856 237 N CB -0.191 38.271 38.487 -0.041 0.000 1.023 237 N HN 0.490 nan 8.380 nan 0.000 0.424 238 Y N 1.282 121.560 120.300 -0.037 0.000 2.181 238 Y HA -0.062 4.488 4.550 -0.000 0.000 0.288 238 Y C 2.498 178.389 175.900 -0.014 0.000 1.146 238 Y CA 0.383 58.454 58.100 -0.048 0.000 1.164 238 Y CB -0.883 37.523 38.460 -0.091 0.000 0.982 238 Y HN 0.067 nan 8.280 nan 0.000 0.515 239 I N -0.054 120.598 120.570 0.138 0.000 2.226 239 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 239 I C 1.990 178.153 176.117 0.078 0.000 1.100 239 I CA 1.545 62.898 61.300 0.089 0.000 1.374 239 I CB -0.340 37.700 38.000 0.067 0.000 1.057 239 I HN 0.110 nan 8.210 nan 0.000 0.413 240 D N 0.679 121.122 120.400 0.072 0.000 2.117 240 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 240 D C 2.369 178.589 176.300 -0.133 0.000 0.982 240 D CA 1.139 55.150 54.000 0.018 0.000 0.828 240 D CB -0.182 40.724 40.800 0.176 0.000 0.967 240 D HN 0.292 nan 8.370 nan 0.000 0.464 241 R N -0.117 120.377 120.500 -0.010 0.000 2.070 241 R HA -0.101 4.238 4.340 -0.000 0.000 0.233 241 R C 2.311 178.566 176.300 -0.074 0.000 1.137 241 R CA 0.826 56.904 56.100 -0.037 0.000 0.945 241 R CB -0.597 29.716 30.300 0.022 0.000 0.845 241 R HN 0.126 nan 8.270 nan 0.000 0.430 242 F N 1.535 121.400 119.950 -0.142 0.000 2.087 242 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 242 F C 1.829 177.504 175.800 -0.209 0.000 1.100 242 F CA 1.631 59.541 58.000 -0.149 0.000 1.226 242 F CB -0.147 38.788 39.000 -0.109 0.000 0.983 242 F HN -0.063 nan 8.300 nan 0.000 0.479 243 L N -0.802 120.357 121.223 -0.106 0.000 2.275 243 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 243 L C 2.277 178.784 176.870 -0.605 0.000 1.119 243 L CA 0.942 55.577 54.840 -0.340 0.000 0.790 243 L CB -0.788 41.050 42.059 -0.369 0.000 0.919 243 L HN 0.084 nan 8.230 nan 0.000 0.443 244 S N -0.364 114.959 115.700 -0.627 0.000 2.423 244 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 244 S C 1.980 176.453 174.600 -0.211 0.000 1.014 244 S CA 1.464 59.442 58.200 -0.370 0.000 0.965 244 S CB -0.028 63.046 63.200 -0.210 0.000 0.785 244 S HN 0.638 nan 8.310 nan 0.000 0.495 245 S N -0.679 114.857 115.700 -0.273 0.000 2.559 245 S HA 0.388 4.858 4.470 -0.000 0.000 0.226 245 S C 0.292 174.717 174.600 -0.291 0.000 1.030 245 S CA -0.395 57.660 58.200 -0.242 0.000 0.956 245 S CB 0.202 63.264 63.200 -0.230 0.000 0.900 245 S HN 0.136 nan 8.310 nan 0.000 0.510 246 M N 2.463 121.824 119.600 -0.398 0.000 2.197 246 M HA 0.458 4.938 4.480 -0.000 0.000 0.301 246 M C -0.420 175.773 176.300 -0.178 0.000 0.987 246 M CA -0.341 54.732 55.300 -0.379 0.000 0.921 246 M CB 1.481 33.604 32.600 -0.795 0.000 1.569 246 M HN 0.189 nan 8.290 nan 0.000 0.431 247 S N 2.774 118.422 115.700 -0.087 0.000 2.531 247 S HA 0.495 4.965 4.470 -0.000 0.000 0.279 247 S C -0.545 174.072 174.600 0.028 0.000 1.305 247 S CA -0.340 57.853 58.200 -0.012 0.000 1.058 247 S CB 0.214 63.410 63.200 -0.007 0.000 0.899 247 S HN 0.516 nan 8.310 nan 0.000 0.493 248 V N 6.695 126.648 119.914 0.065 0.000 2.588 248 V HA 0.407 4.527 4.120 -0.000 0.000 0.304 248 V C 0.037 176.172 176.094 0.068 0.000 1.042 248 V CA -0.864 61.490 62.300 0.089 0.000 0.877 248 V CB 1.772 33.678 31.823 0.138 0.000 0.996 248 V HN 0.855 nan 8.190 nan 0.000 0.425 249 L N 4.653 125.910 121.223 0.057 0.000 2.417 249 L HA 0.358 4.698 4.340 -0.000 0.000 0.268 249 L C 1.992 178.893 176.870 0.052 0.000 1.158 249 L CA -0.259 54.609 54.840 0.048 0.000 0.819 249 L CB 0.800 42.883 42.059 0.041 0.000 1.112 249 L HN 0.831 nan 8.230 nan 0.000 0.458 250 R N 1.828 122.355 120.500 0.045 0.000 2.091 250 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 250 R C 1.634 177.963 176.300 0.048 0.000 1.136 250 R CA 1.495 57.620 56.100 0.043 0.000 0.959 250 R CB -0.896 29.422 30.300 0.031 0.000 0.856 250 R HN 0.815 nan 8.270 nan 0.000 0.437 251 G N 1.000 109.829 108.800 0.049 0.000 2.501 251 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 251 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 251 G C 1.223 176.215 174.900 0.153 0.000 1.114 251 G CA 0.357 45.500 45.100 0.071 0.000 0.757 251 G HN 0.184 nan 8.290 nan 0.000 0.559 252 K N -0.456 120.007 120.400 0.104 0.000 2.358 252 K HA 0.270 4.590 4.320 -0.000 0.000 0.197 252 K C 1.915 178.514 176.600 -0.002 0.000 1.025 252 K CA -0.301 56.024 56.287 0.062 0.000 1.104 252 K CB 0.350 32.866 32.500 0.026 0.000 0.855 252 K HN 0.354 nan 8.250 nan 0.000 0.531 253 L N 1.426 122.674 121.223 0.041 0.000 2.093 253 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 253 L C 2.358 179.226 176.870 -0.003 0.000 1.085 253 L CA 1.709 56.564 54.840 0.024 0.000 0.755 253 L CB -0.098 41.992 42.059 0.052 0.000 0.904 253 L HN 0.166 nan 8.230 nan 0.000 0.435 254 Q N -1.076 118.735 119.800 0.018 0.000 2.172 254 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 254 Q C 2.154 178.102 176.000 -0.088 0.000 0.964 254 Q CA 1.320 57.113 55.803 -0.016 0.000 0.855 254 Q CB -0.079 28.642 28.738 -0.028 0.000 0.918 254 Q HN 0.517 nan 8.270 nan 0.000 0.444 255 L N -0.075 120.913 121.223 -0.391 0.000 2.046 255 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 255 L C 2.101 178.754 176.870 -0.362 0.000 1.077 255 L CA 1.439 55.839 54.840 -0.733 0.000 0.747 255 L CB -0.669 40.720 42.059 -1.117 0.000 0.896 255 L HN 0.055 nan 8.230 nan 0.000 0.432 256 V N 0.038 119.780 119.914 -0.288 0.000 2.255 256 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 256 V C 2.609 178.583 176.094 -0.201 0.000 1.051 256 V CA 1.935 64.036 62.300 -0.331 0.000 1.018 256 V CB -1.699 29.937 31.823 -0.311 0.000 0.641 256 V HN 0.620 nan 8.190 nan 0.000 0.445 257 G N -0.658 108.112 108.800 -0.051 0.000 2.422 257 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 257 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 257 G C 1.678 176.664 174.900 0.143 0.000 1.146 257 G CA 1.518 46.669 45.100 0.085 0.000 0.769 257 G HN 0.486 nan 8.290 nan 0.000 0.547 258 T N 1.663 116.321 114.554 0.173 0.000 2.708 258 T HA 0.008 4.358 4.350 -0.000 0.000 0.266 258 T C 2.811 177.477 174.700 -0.057 0.000 1.037 258 T CA 1.527 63.755 62.100 0.214 0.000 1.146 258 T CB -0.355 68.670 68.868 0.261 0.000 0.865 258 T HN 0.368 nan 8.240 nan 0.000 0.435 259 A N 1.439 124.173 122.820 -0.142 0.000 1.930 259 A HA 0.225 4.545 4.320 -0.000 0.000 0.217 259 A C 2.666 180.128 177.584 -0.203 0.000 1.175 259 A CA 1.697 53.599 52.037 -0.224 0.000 0.627 259 A CB -1.104 17.748 19.000 -0.247 0.000 0.815 259 A HN 0.496 nan 8.150 nan 0.000 0.443 260 A N -0.922 121.819 122.820 -0.130 0.000 1.908 260 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 260 A C 2.184 179.768 177.584 0.000 0.000 1.181 260 A CA 2.308 54.345 52.037 0.001 0.000 0.627 260 A CB -0.472 18.547 19.000 0.032 0.000 0.818 260 A HN 0.526 nan 8.150 nan 0.000 0.445 261 M N -1.006 118.549 119.600 -0.075 0.000 2.175 261 M HA -0.013 4.467 4.480 -0.000 0.000 0.264 261 M C 1.864 178.021 176.300 -0.239 0.000 1.063 261 M CA 1.373 56.632 55.300 -0.068 0.000 1.119 261 M CB -0.453 32.182 32.600 0.059 0.000 1.377 261 M HN 0.413 nan 8.290 nan 0.000 0.415 262 L N -0.137 120.680 121.223 -0.677 0.000 1.989 262 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 262 L C 1.994 178.689 176.870 -0.292 0.000 1.071 262 L CA 1.967 56.252 54.840 -0.925 0.000 0.749 262 L CB -0.914 40.541 42.059 -1.007 0.000 0.890 262 L HN 0.390 nan 8.230 nan 0.000 0.431 263 L N -0.424 120.705 121.223 -0.158 0.000 2.012 263 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 263 L C 2.732 179.708 176.870 0.177 0.000 1.073 263 L CA 1.392 56.227 54.840 -0.009 0.000 0.748 263 L CB -1.002 41.018 42.059 -0.064 0.000 0.891 263 L HN 0.440 nan 8.230 nan 0.000 0.431 264 A N -0.517 122.448 122.820 0.241 0.000 1.908 264 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 264 A C 2.482 180.179 177.584 0.190 0.000 1.181 264 A CA 2.262 54.427 52.037 0.214 0.000 0.627 264 A CB -0.673 18.314 19.000 -0.021 0.000 0.818 264 A HN 0.435 nan 8.150 nan 0.000 0.445 265 S N -0.250 115.529 115.700 0.133 0.000 2.368 265 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 265 S C 1.917 176.599 174.600 0.137 0.000 1.030 265 S CA 1.599 59.892 58.200 0.156 0.000 0.999 265 S CB -0.233 63.118 63.200 0.251 0.000 0.844 265 S HN 0.628 nan 8.310 nan 0.000 0.459 266 K N 0.194 120.665 120.400 0.118 0.000 2.097 266 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 266 K C 1.831 178.502 176.600 0.119 0.000 1.049 266 K CA 1.200 57.545 56.287 0.098 0.000 0.933 266 K CB -0.248 32.295 32.500 0.071 0.000 0.717 266 K HN 0.307 nan 8.250 nan 0.000 0.442 267 F N 1.728 121.705 119.950 0.045 0.000 2.084 267 F HA -0.187 4.340 4.527 -0.000 0.000 0.296 267 F C 2.283 178.101 175.800 0.029 0.000 1.111 267 F CA 1.628 59.657 58.000 0.049 0.000 1.224 267 F CB 0.122 39.182 39.000 0.100 0.000 0.991 267 F HN -0.073 nan 8.300 nan 0.000 0.471 268 E N 0.144 120.446 120.200 0.170 0.000 2.276 268 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 268 E C 0.269 176.868 176.600 -0.002 0.000 0.983 268 E CA 0.245 56.688 56.400 0.072 0.000 0.861 268 E CB -0.107 29.702 29.700 0.181 0.000 0.817 268 E HN 0.288 nan 8.360 nan 0.000 0.485 269 E N 0.235 120.448 120.200 0.021 0.000 2.313 269 E HA 0.115 4.465 4.350 -0.000 0.000 0.272 269 E C 1.320 177.872 176.600 -0.081 0.000 1.038 269 E CA -0.203 56.199 56.400 0.003 0.000 0.863 269 E CB 1.234 30.972 29.700 0.064 0.000 1.060 269 E HN 0.138 nan 8.360 nan 0.000 0.402 270 I N 0.750 121.226 120.570 -0.156 0.000 2.202 270 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 270 I C 0.307 176.142 176.117 -0.471 0.000 1.091 270 I CA 1.252 62.315 61.300 -0.394 0.000 1.368 270 I CB 0.025 37.667 38.000 -0.597 0.000 1.058 270 I HN 0.374 nan 8.210 nan 0.000 0.410 271 Y N 1.822 122.138 120.300 0.026 0.000 2.748 271 Y HA 0.366 4.916 4.550 -0.000 0.000 0.359 271 Y C -2.230 173.698 175.900 0.046 0.000 1.030 271 Y CA -3.412 54.706 58.100 0.031 0.000 1.169 271 Y CB -0.418 38.056 38.460 0.025 0.000 1.127 271 Y HN -0.001 nan 8.280 nan 0.000 0.644 272 P HA 0.179 nan 4.420 nan 0.000 0.272 272 P C -2.579 174.810 177.300 0.149 0.000 1.223 272 P CA -1.336 61.860 63.100 0.160 0.000 0.784 272 P CB 0.599 32.392 31.700 0.155 0.000 0.923 273 P HA 0.088 nan 4.420 nan 0.000 0.271 273 P C 0.182 177.539 177.300 0.095 0.000 1.218 273 P CA -0.101 62.963 63.100 -0.059 0.000 0.780 273 P CB 0.321 31.671 31.700 -0.583 0.000 0.901 274 E N 1.375 121.607 120.200 0.053 0.000 2.409 274 E HA 0.017 4.367 4.350 -0.000 0.000 0.257 274 E C 0.375 177.090 176.600 0.192 0.000 1.150 274 E CA -0.675 55.793 56.400 0.113 0.000 0.942 274 E CB 0.373 30.113 29.700 0.067 0.000 0.979 274 E HN 0.067 nan 8.360 nan 0.000 0.447 275 V N 2.045 122.085 119.914 0.210 0.000 2.392 275 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 275 V C 2.426 178.663 176.094 0.238 0.000 1.059 275 V CA 2.428 64.886 62.300 0.264 0.000 1.051 275 V CB -1.170 30.737 31.823 0.141 0.000 0.658 275 V HN 0.845 nan 8.190 nan 0.000 0.455 276 A N 0.297 123.205 122.820 0.146 0.000 1.940 276 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 276 A C 2.181 179.845 177.584 0.132 0.000 1.176 276 A CA 1.905 54.018 52.037 0.127 0.000 0.631 276 A CB -0.409 18.641 19.000 0.083 0.000 0.814 276 A HN 0.702 nan 8.150 nan 0.000 0.446 277 E N -1.005 119.214 120.200 0.031 0.000 2.106 277 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 277 E C 1.692 178.255 176.600 -0.063 0.000 0.984 277 E CA 1.179 57.539 56.400 -0.066 0.000 0.806 277 E CB -0.431 29.080 29.700 -0.314 0.000 0.750 277 E HN 0.690 nan 8.360 nan 0.000 0.458 278 F N 1.393 121.344 119.950 0.002 0.000 2.146 278 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 278 F C 2.480 178.383 175.800 0.171 0.000 1.096 278 F CA 0.797 58.827 58.000 0.050 0.000 1.275 278 F CB -0.621 38.387 39.000 0.013 0.000 1.008 278 F HN -0.170 nan 8.300 nan 0.000 0.480 279 V N -0.614 119.500 119.914 0.334 0.000 2.295 279 V HA -0.347 3.773 4.120 -0.000 0.000 0.246 279 V C 2.105 178.359 176.094 0.267 0.000 1.049 279 V CA 2.027 64.490 62.300 0.272 0.000 1.024 279 V CB -1.115 30.834 31.823 0.209 0.000 0.648 279 V HN 0.418 nan 8.190 nan 0.000 0.447 280 Y N 2.013 122.400 120.300 0.146 0.000 2.102 280 Y HA -0.308 4.242 4.550 0.000 0.000 0.280 280 Y C 2.234 178.243 175.900 0.182 0.000 1.178 280 Y CA 2.497 60.678 58.100 0.136 0.000 1.146 280 Y CB -0.381 38.153 38.460 0.122 0.000 0.968 280 Y HN 0.398 nan 8.280 nan 0.000 0.504 281 I N -1.242 119.486 120.570 0.263 0.000 3.001 281 I HA -0.069 4.100 4.170 -0.000 0.000 0.268 281 I C 1.702 178.028 176.117 0.349 0.000 1.267 281 I CA 1.404 62.874 61.300 0.282 0.000 1.472 281 I CB -0.930 37.345 38.000 0.459 0.000 1.089 281 I HN 0.301 nan 8.210 nan 0.000 0.468 282 T N -2.798 111.903 114.554 0.245 0.000 3.219 282 T HA 0.079 4.429 4.350 -0.000 0.000 0.249 282 T C 0.679 175.328 174.700 -0.086 0.000 1.099 282 T CA 0.176 62.312 62.100 0.059 0.000 0.988 282 T CB -0.684 68.267 68.868 0.137 0.000 0.999 282 T HN 0.412 nan 8.240 nan 0.000 0.550 283 D N 2.925 123.265 120.400 -0.100 0.000 2.701 283 D HA -0.182 4.458 4.640 -0.000 0.000 0.235 283 D C -0.342 175.893 176.300 -0.109 0.000 1.155 283 D CA 1.199 55.111 54.000 -0.146 0.000 0.649 283 D CB -1.783 38.935 40.800 -0.137 0.000 1.050 283 D HN 0.707 nan 8.370 nan 0.000 0.425 284 D N -2.238 118.127 120.400 -0.059 0.000 2.701 284 D HA -0.238 4.402 4.640 -0.000 0.000 0.235 284 D C 0.882 177.112 176.300 -0.116 0.000 1.155 284 D CA 1.134 55.113 54.000 -0.034 0.000 0.649 284 D CB -1.666 39.131 40.800 -0.005 0.000 1.050 284 D HN 0.426 nan 8.370 nan 0.000 0.425 285 T N -1.343 113.065 114.554 -0.243 0.000 2.951 285 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 285 T C 0.456 174.809 174.700 -0.580 0.000 1.073 285 T CA 1.019 62.826 62.100 -0.488 0.000 1.134 285 T CB 0.058 68.478 68.868 -0.746 0.000 0.884 285 T HN 0.295 nan 8.240 nan 0.000 0.479 286 Y N 0.844 121.136 120.300 -0.013 0.000 2.524 286 Y HA 0.463 5.013 4.550 0.000 0.000 0.344 286 Y C 0.759 176.669 175.900 0.017 0.000 1.012 286 Y CA -2.041 56.058 58.100 -0.002 0.000 1.068 286 Y CB 0.747 39.206 38.460 -0.002 0.000 1.249 286 Y HN -0.102 nan 8.280 nan 0.000 0.468 287 T N -2.368 112.295 114.554 0.182 0.000 2.788 287 T HA 0.185 4.535 4.350 -0.000 0.000 0.287 287 T C 1.101 175.873 174.700 0.119 0.000 1.007 287 T CA -0.652 61.519 62.100 0.117 0.000 1.005 287 T CB 1.016 69.932 68.868 0.080 0.000 1.012 287 T HN 0.780 nan 8.240 nan 0.000 0.530 288 K N 0.178 120.635 120.400 0.096 0.000 2.211 288 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 288 K C 2.228 178.865 176.600 0.060 0.000 1.050 288 K CA 1.222 57.562 56.287 0.088 0.000 0.945 288 K CB -0.131 32.418 32.500 0.082 0.000 0.732 288 K HN 0.684 nan 8.250 nan 0.000 0.451 289 K N 0.419 120.849 120.400 0.050 0.000 2.116 289 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 289 K C 1.992 178.602 176.600 0.017 0.000 1.052 289 K CA 1.162 57.468 56.287 0.031 0.000 0.952 289 K CB 0.126 32.642 32.500 0.027 0.000 0.729 289 K HN 0.162 nan 8.250 nan 0.000 0.446 290 Q N -0.039 119.777 119.800 0.027 0.000 2.096 290 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 290 Q C 2.028 177.999 176.000 -0.048 0.000 0.982 290 Q CA 1.805 57.606 55.803 -0.003 0.000 0.850 290 Q CB -0.001 28.756 28.738 0.032 0.000 0.901 290 Q HN 0.138 nan 8.270 nan 0.000 0.422 291 V N 0.599 120.501 119.914 -0.020 0.000 2.295 291 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 291 V C 2.072 178.132 176.094 -0.058 0.000 1.049 291 V CA 1.289 63.559 62.300 -0.049 0.000 1.024 291 V CB -0.421 31.412 31.823 0.018 0.000 0.648 291 V HN 0.335 nan 8.190 nan 0.000 0.447 292 L N -0.386 120.826 121.223 -0.019 0.000 2.093 292 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 292 L C 2.542 179.411 176.870 -0.002 0.000 1.085 292 L CA 1.669 56.503 54.840 -0.009 0.000 0.755 292 L CB -1.344 40.725 42.059 0.018 0.000 0.904 292 L HN 0.295 nan 8.230 nan 0.000 0.435 293 R N -1.393 119.096 120.500 -0.019 0.000 2.075 293 R HA -0.183 4.157 4.340 -0.000 0.000 0.232 293 R C 2.132 178.411 176.300 -0.035 0.000 1.126 293 R CA 1.389 57.469 56.100 -0.033 0.000 0.963 293 R CB -0.373 29.899 30.300 -0.048 0.000 0.858 293 R HN 0.205 nan 8.270 nan 0.000 0.435 294 M N 1.432 120.985 119.600 -0.079 0.000 2.159 294 M HA -0.174 4.305 4.480 -0.000 0.000 0.263 294 M C 1.998 178.216 176.300 -0.138 0.000 1.063 294 M CA 1.698 56.919 55.300 -0.132 0.000 1.110 294 M CB -0.257 32.214 32.600 -0.215 0.000 1.374 294 M HN 0.108 nan 8.290 nan 0.000 0.411 295 E N -1.506 118.626 120.200 -0.112 0.000 2.058 295 E HA -0.319 4.031 4.350 -0.000 0.000 0.194 295 E C 2.050 178.588 176.600 -0.104 0.000 0.997 295 E CA 1.882 58.202 56.400 -0.134 0.000 0.801 295 E CB -0.485 29.146 29.700 -0.115 0.000 0.746 295 E HN 0.804 nan 8.360 nan 0.000 0.450 296 H N -0.474 118.518 119.070 -0.130 0.000 2.321 296 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 296 H C 2.226 177.490 175.328 -0.107 0.000 1.087 296 H CA 1.508 57.489 56.048 -0.111 0.000 1.319 296 H CB -0.020 29.713 29.762 -0.050 0.000 1.379 296 H HN 0.255 nan 8.280 nan 0.000 0.501 297 L N 0.240 121.553 121.223 0.150 0.000 2.042 297 L HA -0.145 4.194 4.340 -0.000 0.000 0.210 297 L C 2.222 179.180 176.870 0.147 0.000 1.076 297 L CA 1.228 56.154 54.840 0.143 0.000 0.749 297 L CB -0.597 41.540 42.059 0.129 0.000 0.893 297 L HN 0.236 nan 8.230 nan 0.000 0.432 298 V N -0.509 119.408 119.914 0.005 0.000 2.343 298 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 298 V C 2.574 178.582 176.094 -0.142 0.000 1.051 298 V CA 1.939 64.219 62.300 -0.033 0.000 1.036 298 V CB -0.523 31.120 31.823 -0.301 0.000 0.654 298 V HN 0.434 nan 8.190 nan 0.000 0.451 299 L N 0.223 121.249 121.223 -0.328 0.000 2.042 299 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 299 L C 2.606 179.162 176.870 -0.523 0.000 1.076 299 L CA 2.423 56.869 54.840 -0.657 0.000 0.749 299 L CB -0.602 40.819 42.059 -1.063 0.000 0.893 299 L HN 0.438 nan 8.230 nan 0.000 0.432 300 K N -0.181 120.071 120.400 -0.246 0.000 2.062 300 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 300 K C 1.861 178.442 176.600 -0.031 0.000 1.051 300 K CA 1.410 57.663 56.287 -0.057 0.000 0.941 300 K CB -0.336 32.205 32.500 0.069 0.000 0.719 300 K HN 0.009 nan 8.250 nan 0.000 0.440 301 V N 1.792 121.695 119.914 -0.018 0.000 2.343 301 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 301 V C 2.153 178.208 176.094 -0.065 0.000 1.051 301 V CA 1.608 63.877 62.300 -0.052 0.000 1.036 301 V CB -0.374 31.396 31.823 -0.088 0.000 0.654 301 V HN 0.358 nan 8.190 nan 0.000 0.451 302 L N 0.875 122.054 121.223 -0.074 0.000 2.599 302 L HA 0.047 4.387 4.340 -0.000 0.000 0.230 302 L C 1.330 178.152 176.870 -0.080 0.000 1.141 302 L CA 0.753 55.532 54.840 -0.102 0.000 0.877 302 L CB -1.245 40.702 42.059 -0.186 0.000 1.009 302 L HN 0.680 nan 8.230 nan 0.000 0.447 303 T N -3.429 111.102 114.554 -0.039 0.000 3.622 303 T HA -0.337 4.013 4.350 -0.000 0.000 0.380 303 T C 0.431 175.248 174.700 0.194 0.000 0.764 303 T CA 0.730 62.880 62.100 0.083 0.000 1.908 303 T CB -2.622 66.287 68.868 0.067 0.000 1.771 303 T HN 0.407 nan 8.240 nan 0.000 0.706 304 F N -1.270 118.616 119.950 -0.107 0.000 2.973 304 F HA -0.175 4.352 4.527 0.000 0.000 0.299 304 F C 0.586 176.312 175.800 -0.123 0.000 0.737 304 F CA 1.276 59.205 58.000 -0.119 0.000 1.151 304 F CB -1.452 37.499 39.000 -0.081 0.000 1.440 304 F HN 0.513 nan 8.300 nan 0.000 0.367 305 D N 2.020 122.413 120.400 -0.013 0.000 2.453 305 D HA 0.312 4.952 4.640 -0.000 0.000 0.223 305 D C 1.179 177.386 176.300 -0.156 0.000 1.183 305 D CA -0.036 53.939 54.000 -0.041 0.000 0.933 305 D CB 0.520 41.307 40.800 -0.021 0.000 1.038 305 D HN 0.325 nan 8.370 nan 0.000 0.513 306 L N 0.394 121.486 121.223 -0.218 0.000 2.609 306 L HA 0.180 4.520 4.340 -0.000 0.000 0.230 306 L C 1.428 177.991 176.870 -0.511 0.000 1.087 306 L CA 0.070 54.652 54.840 -0.431 0.000 0.874 306 L CB 0.292 42.018 42.059 -0.554 0.000 1.114 306 L HN 0.173 nan 8.230 nan 0.000 0.488 307 A N 1.542 124.123 122.820 -0.397 0.000 3.051 307 A HA 0.533 4.853 4.320 -0.000 0.000 0.257 307 A C 0.712 178.218 177.584 -0.129 0.000 1.785 307 A CA -0.074 51.796 52.037 -0.278 0.000 1.420 307 A CB -0.794 18.273 19.000 0.113 0.000 1.063 307 A HN 0.219 nan 8.150 nan 0.000 0.630 308 A N 1.844 124.582 122.820 -0.136 0.000 2.316 308 A HA 0.667 4.987 4.320 -0.000 0.000 0.284 308 A C -2.587 174.935 177.584 -0.104 0.000 1.115 308 A CA -1.632 50.357 52.037 -0.081 0.000 0.812 308 A CB 0.060 19.048 19.000 -0.021 0.000 1.064 308 A HN 0.416 nan 8.150 nan 0.000 0.489 309 P HA 0.269 nan 4.420 nan 0.000 0.271 309 P C -0.168 177.072 177.300 -0.100 0.000 1.216 309 P CA 0.284 63.278 63.100 -0.177 0.000 0.771 309 P CB 0.887 32.506 31.700 -0.135 0.000 0.864 310 T N -1.613 112.841 114.554 -0.166 0.000 2.924 310 T HA 0.277 4.627 4.350 -0.000 0.000 0.291 310 T C 1.134 175.773 174.700 -0.102 0.000 1.045 310 T CA -0.811 61.235 62.100 -0.090 0.000 1.015 310 T CB 0.682 69.475 68.868 -0.125 0.000 1.103 310 T HN -0.034 nan 8.240 nan 0.000 0.496 311 V N 1.668 121.567 119.914 -0.025 0.000 2.277 311 V HA -0.297 3.823 4.120 -0.000 0.000 0.253 311 V C 2.787 178.718 176.094 -0.271 0.000 1.067 311 V CA 2.749 65.015 62.300 -0.057 0.000 1.047 311 V CB -1.332 30.468 31.823 -0.038 0.000 0.649 311 V HN 1.049 nan 8.190 nan 0.000 0.447 312 N N -0.384 117.971 118.700 -0.574 0.000 2.137 312 N HA -0.250 4.490 4.740 -0.000 0.000 0.190 312 N C 1.905 177.195 175.510 -0.367 0.000 1.017 312 N CA 1.845 54.596 53.050 -0.499 0.000 0.859 312 N CB -0.186 37.965 38.487 -0.561 0.000 1.002 312 N HN 0.599 nan 8.380 nan 0.000 0.428 313 Q N -1.731 117.839 119.800 -0.384 0.000 2.230 313 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 313 Q C 1.165 176.847 176.000 -0.530 0.000 0.963 313 Q CA 0.996 56.535 55.803 -0.439 0.000 0.866 313 Q CB 0.016 28.438 28.738 -0.526 0.000 0.931 313 Q HN 0.430 nan 8.270 nan 0.000 0.452 314 F N -0.206 119.503 119.950 -0.403 0.000 2.219 314 F HA -0.068 4.459 4.527 -0.000 0.000 0.294 314 F C 1.848 177.038 175.800 -1.016 0.000 1.086 314 F CA 0.648 58.268 58.000 -0.634 0.000 1.330 314 F CB -0.352 38.288 39.000 -0.601 0.000 1.047 314 F HN -0.004 nan 8.300 nan 0.000 0.495 315 L N -0.365 120.436 121.223 -0.703 0.000 1.990 315 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 315 L C 2.351 178.439 176.870 -1.303 0.000 1.072 315 L CA 2.010 56.222 54.840 -1.046 0.000 0.755 315 L CB -1.499 40.056 42.059 -0.840 0.000 0.889 315 L HN 0.156 nan 8.230 nan 0.000 0.432 316 T N -1.458 112.653 114.554 -0.738 0.000 2.822 316 T HA -0.262 4.088 4.350 -0.000 0.000 0.270 316 T C 1.782 176.343 174.700 -0.232 0.000 1.064 316 T CA 1.344 63.234 62.100 -0.350 0.000 1.131 316 T CB -0.241 68.531 68.868 -0.159 0.000 0.858 316 T HN 0.438 nan 8.240 nan 0.000 0.483 317 Q N -0.544 119.078 119.800 -0.297 0.000 2.089 317 Q HA 0.011 4.351 4.340 -0.000 0.000 0.195 317 Q C 1.969 177.906 176.000 -0.105 0.000 0.963 317 Q CA 0.868 56.597 55.803 -0.124 0.000 0.834 317 Q CB -0.115 28.602 28.738 -0.035 0.000 0.906 317 Q HN 0.519 nan 8.270 nan 0.000 0.452 318 Y N -0.667 119.389 120.300 -0.407 0.000 2.403 318 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 318 Y C 1.804 177.362 175.900 -0.570 0.000 1.143 318 Y CA 0.316 58.043 58.100 -0.621 0.000 1.257 318 Y CB -0.411 37.632 38.460 -0.696 0.000 0.984 318 Y HN 0.127 nan 8.280 nan 0.000 0.550 319 F N -0.959 118.858 119.950 -0.223 0.000 2.407 319 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 319 F C 2.058 177.869 175.800 0.019 0.000 1.097 319 F CA 0.056 57.999 58.000 -0.095 0.000 1.422 319 F CB -1.155 37.853 39.000 0.013 0.000 1.067 319 F HN 0.050 nan 8.300 nan 0.000 0.539 320 L N -0.973 120.378 121.223 0.213 0.000 2.362 320 L HA -0.170 4.170 4.340 -0.000 0.000 0.219 320 L C 1.634 178.676 176.870 0.288 0.000 1.134 320 L CA 1.027 56.007 54.840 0.232 0.000 0.807 320 L CB -0.550 41.651 42.059 0.237 0.000 0.927 320 L HN 0.267 nan 8.230 nan 0.000 0.447 321 H N -1.156 117.927 119.070 0.022 0.000 2.517 321 H HA 0.154 4.710 4.556 -0.000 0.000 0.282 321 H C 0.374 175.746 175.328 0.074 0.000 1.023 321 H CA -0.427 55.619 56.048 -0.003 0.000 1.169 321 H CB 0.518 30.217 29.762 -0.104 0.000 1.454 321 H HN 0.419 nan 8.280 nan 0.000 0.556 322 Q N 1.269 121.215 119.800 0.243 0.000 2.354 322 Q HA 0.143 4.483 4.340 -0.000 0.000 0.244 322 Q C -0.360 175.717 176.000 0.129 0.000 0.969 322 Q CA 0.170 56.115 55.803 0.236 0.000 0.885 322 Q CB 1.229 30.112 28.738 0.243 0.000 1.241 322 Q HN 0.180 nan 8.270 nan 0.000 0.461 323 Q N 2.091 121.955 119.800 0.106 0.000 2.567 323 Q HA 0.291 4.631 4.340 -0.000 0.000 0.233 323 Q C -2.564 173.468 176.000 0.055 0.000 0.833 323 Q CA -1.124 54.717 55.803 0.062 0.000 0.844 323 Q CB 1.015 29.775 28.738 0.036 0.000 1.423 323 Q HN 0.389 nan 8.270 nan 0.000 0.442 324 P HA 0.579 nan 4.420 nan 0.000 0.280 324 P C -0.985 176.355 177.300 0.067 0.000 1.272 324 P CA -0.743 62.387 63.100 0.051 0.000 0.819 324 P CB 0.929 32.652 31.700 0.038 0.000 1.122 325 A N 1.805 124.665 122.820 0.066 0.000 2.473 325 A HA 0.084 4.404 4.320 -0.000 0.000 0.282 325 A C 0.564 178.175 177.584 0.045 0.000 1.163 325 A CA -0.186 51.892 52.037 0.068 0.000 0.827 325 A CB -1.167 17.873 19.000 0.068 0.000 1.098 325 A HN 0.584 nan 8.150 nan 0.000 0.515 326 N N 2.346 121.067 118.700 0.034 0.000 2.438 326 N HA 0.109 4.849 4.740 -0.000 0.000 0.282 326 N C 0.770 176.271 175.510 -0.013 0.000 1.037 326 N CA -0.505 52.557 53.050 0.020 0.000 0.942 326 N CB 1.324 39.823 38.487 0.020 0.000 1.136 326 N HN 0.517 nan 8.380 nan 0.000 0.481 327 C N 3.052 122.374 119.300 0.036 0.000 2.457 327 C HA 0.016 4.476 4.460 -0.000 0.000 0.278 327 C C 2.432 177.391 174.990 -0.052 0.000 1.309 327 C CA 0.634 59.679 59.018 0.045 0.000 1.735 327 C CB -0.517 27.384 27.740 0.268 0.000 1.992 327 C HN 0.777 nan 8.230 nan 0.000 0.493 328 K N 0.180 120.609 120.400 0.048 0.000 2.155 328 K HA -0.052 4.267 4.320 -0.000 0.000 0.203 328 K C 1.797 178.365 176.600 -0.053 0.000 1.052 328 K CA 0.878 57.176 56.287 0.018 0.000 0.948 328 K CB -0.050 32.492 32.500 0.070 0.000 0.728 328 K HN 0.299 nan 8.250 nan 0.000 0.448 329 V N 1.215 121.091 119.914 -0.064 0.000 2.244 329 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 329 V C 1.810 177.809 176.094 -0.159 0.000 1.042 329 V CA 1.790 64.043 62.300 -0.078 0.000 1.006 329 V CB -0.375 31.418 31.823 -0.050 0.000 0.641 329 V HN 0.332 nan 8.190 nan 0.000 0.446 330 E N 0.006 119.984 120.200 -0.369 0.000 2.114 330 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 330 E C 2.428 178.887 176.600 -0.235 0.000 1.008 330 E CA 1.821 57.765 56.400 -0.760 0.000 0.810 330 E CB -0.251 29.031 29.700 -0.696 0.000 0.739 330 E HN 0.444 nan 8.360 nan 0.000 0.456 331 S N 0.233 115.847 115.700 -0.144 0.000 2.371 331 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 331 S C 1.796 176.370 174.600 -0.043 0.000 1.029 331 S CA 0.495 58.684 58.200 -0.019 0.000 0.978 331 S CB -0.064 63.088 63.200 -0.080 0.000 0.833 331 S HN 0.155 nan 8.310 nan 0.000 0.466 332 L N 1.501 122.685 121.223 -0.065 0.000 2.217 332 L HA 0.171 4.511 4.340 -0.000 0.000 0.211 332 L C 2.108 178.966 176.870 -0.021 0.000 1.107 332 L CA 1.533 56.324 54.840 -0.082 0.000 0.783 332 L CB -0.741 41.274 42.059 -0.073 0.000 0.919 332 L HN 0.226 nan 8.230 nan 0.000 0.442 333 A N -0.568 122.298 122.820 0.077 0.000 1.855 333 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 333 A C 2.306 179.965 177.584 0.125 0.000 1.191 333 A CA 1.893 54.051 52.037 0.200 0.000 0.613 333 A CB -0.571 18.758 19.000 0.547 0.000 0.829 333 A HN 0.466 nan 8.150 nan 0.000 0.442 334 M N -1.694 118.002 119.600 0.160 0.000 2.088 334 M HA -0.195 4.285 4.480 -0.000 0.000 0.256 334 M C 2.034 178.224 176.300 -0.185 0.000 1.071 334 M CA 2.387 57.726 55.300 0.066 0.000 1.097 334 M CB -0.470 32.224 32.600 0.157 0.000 1.315 334 M HN 0.596 nan 8.290 nan 0.000 0.406 335 F N 0.691 120.211 119.950 -0.716 0.000 2.091 335 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 335 F C 1.713 177.202 175.800 -0.519 0.000 1.103 335 F CA 1.843 59.195 58.000 -1.081 0.000 1.228 335 F CB -0.363 37.919 39.000 -1.197 0.000 0.984 335 F HN 0.031 nan 8.300 nan 0.000 0.477 336 L N -0.135 120.802 121.223 -0.476 0.000 2.109 336 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 336 L C 2.821 179.437 176.870 -0.424 0.000 1.086 336 L CA 1.067 55.593 54.840 -0.523 0.000 0.760 336 L CB -1.543 40.341 42.059 -0.292 0.000 0.910 336 L HN 0.364 nan 8.230 nan 0.000 0.437 337 G N -0.387 108.262 108.800 -0.252 0.000 2.484 337 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.215 337 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.215 337 G C 1.349 176.136 174.900 -0.189 0.000 1.219 337 G CA 0.709 45.714 45.100 -0.158 0.000 0.791 337 G HN 0.346 nan 8.290 nan 0.000 0.550 338 E N -0.262 119.855 120.200 -0.139 0.000 2.197 338 E HA -0.199 4.151 4.350 -0.000 0.000 0.205 338 E C 2.455 178.845 176.600 -0.349 0.000 1.029 338 E CA 1.027 57.294 56.400 -0.223 0.000 0.828 338 E CB -0.231 29.390 29.700 -0.132 0.000 0.737 338 E HN 0.443 nan 8.360 nan 0.000 0.464 339 L N 0.189 121.116 121.223 -0.494 0.000 2.291 339 L HA -0.132 4.208 4.340 -0.000 0.000 0.214 339 L C 2.475 179.070 176.870 -0.457 0.000 1.120 339 L CA 1.015 55.554 54.840 -0.501 0.000 0.799 339 L CB -0.183 41.492 42.059 -0.641 0.000 0.925 339 L HN 0.205 nan 8.230 nan 0.000 0.446 340 S N -0.274 115.078 115.700 -0.580 0.000 2.383 340 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 340 S C 1.906 176.335 174.600 -0.286 0.000 1.026 340 S CA 0.686 58.385 58.200 -0.834 0.000 0.981 340 S CB -0.658 61.966 63.200 -0.959 0.000 0.818 340 S HN 0.366 nan 8.310 nan 0.000 0.472 341 L N 1.110 122.196 121.223 -0.228 0.000 2.081 341 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 341 L C 2.515 179.350 176.870 -0.058 0.000 1.080 341 L CA 1.032 55.791 54.840 -0.134 0.000 0.754 341 L CB -0.832 41.085 42.059 -0.237 0.000 0.893 341 L HN 0.302 nan 8.230 nan 0.000 0.433 342 I N -0.701 119.816 120.570 -0.087 0.000 2.361 342 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 342 I C 0.391 176.555 176.117 0.079 0.000 1.133 342 I CA 1.359 62.645 61.300 -0.023 0.000 1.413 342 I CB -0.657 37.269 38.000 -0.124 0.000 1.073 342 I HN 0.262 nan 8.210 nan 0.000 0.424 343 D N 1.036 121.517 120.400 0.134 0.000 2.464 343 D HA 0.361 5.001 4.640 -0.000 0.000 0.243 343 D C 1.062 177.490 176.300 0.214 0.000 1.104 343 D CA 0.006 54.135 54.000 0.216 0.000 0.883 343 D CB 2.053 43.036 40.800 0.305 0.000 1.050 343 D HN -0.011 nan 8.370 nan 0.000 0.524 344 A N 2.328 125.219 122.820 0.118 0.000 1.940 344 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 344 A C 1.059 178.658 177.584 0.025 0.000 1.176 344 A CA 1.225 53.302 52.037 0.067 0.000 0.631 344 A CB 0.080 19.071 19.000 -0.015 0.000 0.814 344 A HN 0.375 nan 8.150 nan 0.000 0.446 345 D N -1.189 119.215 120.400 0.006 0.000 2.412 345 D HA 0.385 5.025 4.640 -0.000 0.000 0.224 345 D C -1.950 174.319 176.300 -0.052 0.000 1.093 345 D CA -2.011 51.965 54.000 -0.041 0.000 0.850 345 D CB 1.515 42.288 40.800 -0.045 0.000 1.046 345 D HN 0.121 nan 8.370 nan 0.000 0.507 346 P HA 0.053 nan 4.420 nan 0.000 0.268 346 P C 0.698 177.929 177.300 -0.114 0.000 1.248 346 P CA 0.045 63.031 63.100 -0.190 0.000 0.851 346 P CB 0.189 31.760 31.700 -0.215 0.000 1.238 347 Y N -0.320 120.064 120.300 0.139 0.000 2.716 347 Y HA -0.046 4.504 4.550 -0.000 0.000 0.302 347 Y C 2.054 178.031 175.900 0.128 0.000 1.160 347 Y CA 0.335 58.553 58.100 0.196 0.000 1.362 347 Y CB -0.912 37.616 38.460 0.114 0.000 0.988 347 Y HN -0.107 nan 8.280 nan 0.000 0.546 348 L N 0.773 122.079 121.223 0.139 0.000 2.201 348 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 348 L C 2.204 179.074 176.870 0.000 0.000 1.105 348 L CA 1.646 56.531 54.840 0.075 0.000 0.775 348 L CB -0.583 41.489 42.059 0.023 0.000 0.913 348 L HN 0.288 nan 8.230 nan 0.000 0.440 349 K N -2.612 117.707 120.400 -0.136 0.000 2.365 349 K HA -0.055 4.265 4.320 -0.000 0.000 0.197 349 K C -0.107 176.263 176.600 -0.382 0.000 1.042 349 K CA 0.270 56.373 56.287 -0.306 0.000 0.987 349 K CB -0.241 31.984 32.500 -0.458 0.000 0.779 349 K HN 0.060 nan 8.250 nan 0.000 0.484 350 Y N 1.399 121.716 120.300 0.028 0.000 2.403 350 Y HA 0.396 4.946 4.550 -0.000 0.000 0.323 350 Y C 0.169 176.093 175.900 0.040 0.000 1.226 350 Y CA -1.307 56.809 58.100 0.026 0.000 1.235 350 Y CB 0.869 39.357 38.460 0.047 0.000 1.248 350 Y HN -0.186 nan 8.280 nan 0.000 0.489 351 L N 3.462 124.791 121.223 0.178 0.000 2.322 351 L HA 0.381 4.721 4.340 -0.000 0.000 0.279 351 L C -1.601 175.325 176.870 0.093 0.000 1.036 351 L CA -1.816 53.091 54.840 0.111 0.000 0.807 351 L CB 1.267 43.371 42.059 0.075 0.000 1.226 351 L HN 0.400 nan 8.230 nan 0.000 0.433 352 P HA -0.283 nan 4.420 nan 0.000 0.219 352 P C 1.460 178.813 177.300 0.087 0.000 1.153 352 P CA 1.899 65.107 63.100 0.180 0.000 0.865 352 P CB 0.052 31.943 31.700 0.319 0.000 0.788 353 S N -2.031 113.510 115.700 -0.265 0.000 2.406 353 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 353 S C 2.008 176.535 174.600 -0.122 0.000 1.020 353 S CA 1.119 58.867 58.200 -0.753 0.000 0.965 353 S CB -1.483 61.144 63.200 -0.956 0.000 0.798 353 S HN -0.016 nan 8.310 nan 0.000 0.488 354 V N 2.038 121.869 119.914 -0.139 0.000 2.255 354 V HA -0.047 4.073 4.120 -0.000 0.000 0.243 354 V C 2.431 178.443 176.094 -0.135 0.000 1.038 354 V CA 1.657 63.792 62.300 -0.276 0.000 1.008 354 V CB -0.709 30.952 31.823 -0.271 0.000 0.645 354 V HN 0.420 nan 8.190 nan 0.000 0.449 355 I N 0.801 121.345 120.570 -0.044 0.000 2.145 355 I HA -0.350 3.820 4.170 -0.000 0.000 0.244 355 I C 2.614 178.751 176.117 0.033 0.000 1.075 355 I CA 1.995 63.284 61.300 -0.018 0.000 1.332 355 I CB -0.640 37.367 38.000 0.013 0.000 1.033 355 I HN 0.299 nan 8.210 nan 0.000 0.410 356 A N 0.530 123.397 122.820 0.077 0.000 1.978 356 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 356 A C 2.373 180.255 177.584 0.498 0.000 1.170 356 A CA 1.977 54.110 52.037 0.160 0.000 0.636 356 A CB -1.425 17.552 19.000 -0.038 0.000 0.810 356 A HN 0.511 nan 8.150 nan 0.000 0.448 357 G N -0.602 108.455 108.800 0.428 0.000 2.505 357 G HA2 0.057 4.017 3.960 -0.000 0.000 0.214 357 G HA3 0.057 4.017 3.960 -0.000 0.000 0.214 357 G C 1.828 176.797 174.900 0.114 0.000 1.237 357 G CA 1.422 46.633 45.100 0.185 0.000 0.802 357 G HN 0.857 nan 8.290 nan 0.000 0.549 358 A N 1.078 123.865 122.820 -0.055 0.000 1.940 358 A HA 0.006 4.326 4.320 -0.000 0.000 0.221 358 A C 2.750 180.407 177.584 0.121 0.000 1.190 358 A CA 2.941 54.979 52.037 0.002 0.000 0.647 358 A CB -0.842 18.110 19.000 -0.080 0.000 0.821 358 A HN 0.989 nan 8.150 nan 0.000 0.457 359 A N -2.065 120.844 122.820 0.149 0.000 1.970 359 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 359 A C 1.989 179.753 177.584 0.300 0.000 1.170 359 A CA 1.379 53.507 52.037 0.152 0.000 0.645 359 A CB -0.535 18.522 19.000 0.094 0.000 0.816 359 A HN 0.674 nan 8.150 nan 0.000 0.447 360 F N 0.224 120.372 119.950 0.330 0.000 2.163 360 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 360 F C 2.168 178.225 175.800 0.429 0.000 1.094 360 F CA 1.864 60.136 58.000 0.454 0.000 1.290 360 F CB -0.594 38.785 39.000 0.631 0.000 1.017 360 F HN 0.467 nan 8.300 nan 0.000 0.483 361 H N 0.317 119.549 119.070 0.271 0.000 2.265 361 H HA -0.207 4.349 4.556 -0.000 0.000 0.295 361 H C 2.151 177.523 175.328 0.072 0.000 1.084 361 H CA 2.548 58.675 56.048 0.132 0.000 1.261 361 H CB -0.895 28.937 29.762 0.117 0.000 1.360 361 H HN 0.272 nan 8.280 nan 0.000 0.487 362 L N 0.484 121.663 121.223 -0.074 0.000 2.042 362 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 362 L C 2.608 179.484 176.870 0.009 0.000 1.076 362 L CA 2.031 56.824 54.840 -0.077 0.000 0.749 362 L CB -1.619 40.462 42.059 0.037 0.000 0.893 362 L HN 0.499 nan 8.230 nan 0.000 0.432 363 A N -1.337 121.484 122.820 0.002 0.000 1.898 363 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 363 A C 2.235 179.782 177.584 -0.063 0.000 1.181 363 A CA 1.575 53.605 52.037 -0.011 0.000 0.620 363 A CB -0.777 18.239 19.000 0.027 0.000 0.819 363 A HN 0.375 nan 8.150 nan 0.000 0.442 364 L N -1.687 119.435 121.223 -0.169 0.000 2.017 364 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 364 L C 2.336 179.201 176.870 -0.009 0.000 1.073 364 L CA 2.168 56.900 54.840 -0.181 0.000 0.745 364 L CB -0.847 40.978 42.059 -0.389 0.000 0.894 364 L HN 0.541 nan 8.230 nan 0.000 0.432 365 Y N -0.165 120.057 120.300 -0.129 0.000 2.114 365 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 365 Y C 2.591 178.459 175.900 -0.053 0.000 1.143 365 Y CA 2.298 60.340 58.100 -0.096 0.000 1.135 365 Y CB -0.908 37.413 38.460 -0.232 0.000 0.980 365 Y HN 0.169 nan 8.280 nan 0.000 0.499 366 T N -0.282 114.205 114.554 -0.110 0.000 2.708 366 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 366 T C 2.115 176.746 174.700 -0.114 0.000 1.037 366 T CA 1.769 63.779 62.100 -0.151 0.000 1.146 366 T CB -0.672 68.230 68.868 0.057 0.000 0.865 366 T HN 0.181 nan 8.240 nan 0.000 0.435 367 V N 1.628 121.508 119.914 -0.057 0.000 2.270 367 V HA -0.127 3.993 4.120 -0.000 0.000 0.245 367 V C 2.781 178.845 176.094 -0.049 0.000 1.043 367 V CA 2.237 64.513 62.300 -0.040 0.000 1.014 367 V CB -0.831 30.979 31.823 -0.021 0.000 0.645 367 V HN 0.714 nan 8.190 nan 0.000 0.447 368 T N -4.256 110.272 114.554 -0.044 0.000 2.990 368 T HA 0.410 4.760 4.350 -0.000 0.000 0.249 368 T C 1.529 176.215 174.700 -0.023 0.000 1.039 368 T CA 1.025 63.111 62.100 -0.024 0.000 1.036 368 T CB 1.052 69.920 68.868 0.000 0.000 0.994 368 T HN 0.920 nan 8.240 nan 0.000 0.489 369 G N 1.082 109.862 108.800 -0.035 0.000 2.213 369 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.236 369 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.236 369 G C 0.068 175.080 174.900 0.188 0.000 0.991 369 G CA 0.049 45.156 45.100 0.012 0.000 0.629 369 G HN 0.652 nan 8.290 nan 0.000 0.517 370 Q N 0.241 120.125 119.800 0.139 0.000 2.631 370 Q HA 0.637 4.977 4.340 -0.000 0.000 0.210 370 Q C 0.243 176.382 176.000 0.230 0.000 1.094 370 Q CA 0.758 56.651 55.803 0.149 0.000 1.055 370 Q CB 0.705 29.494 28.738 0.084 0.000 1.261 370 Q HN 0.314 nan 8.270 nan 0.000 0.615 371 S N -1.197 114.619 115.700 0.192 0.000 2.685 371 S HA 0.230 4.700 4.470 -0.000 0.000 0.282 371 S C -1.643 173.094 174.600 0.229 0.000 1.159 371 S CA -0.799 57.561 58.200 0.268 0.000 0.833 371 S CB 0.722 64.038 63.200 0.192 0.000 1.151 371 S HN 0.669 nan 8.310 nan 0.000 0.485 372 W N 5.325 126.632 121.300 0.012 0.000 2.595 372 W HA -0.030 4.630 4.660 -0.000 0.000 0.362 372 W C -2.559 173.993 176.519 0.057 0.000 1.109 372 W CA -0.241 57.110 57.345 0.010 0.000 1.150 372 W CB -0.097 29.268 29.460 -0.158 0.000 1.185 372 W HN 0.295 nan 8.180 nan 0.000 0.587 373 P HA -0.028 nan 4.420 nan 0.000 0.275 373 P C 0.448 177.577 177.300 -0.285 0.000 1.228 373 P CA 0.202 63.194 63.100 -0.180 0.000 0.786 373 P CB 1.145 32.811 31.700 -0.057 0.000 0.927 374 E N 2.604 122.730 120.200 -0.124 0.000 2.086 374 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 374 E C 1.731 178.270 176.600 -0.101 0.000 1.012 374 E CA 2.544 58.893 56.400 -0.085 0.000 0.812 374 E CB -0.885 28.791 29.700 -0.041 0.000 0.743 374 E HN 0.485 nan 8.360 nan 0.000 0.453 375 S N -0.246 115.396 115.700 -0.097 0.000 2.419 375 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 375 S C 2.084 176.705 174.600 0.034 0.000 1.019 375 S CA 1.210 59.374 58.200 -0.061 0.000 0.982 375 S CB -0.410 62.664 63.200 -0.211 0.000 0.789 375 S HN 0.314 nan 8.310 nan 0.000 0.490 376 L N 0.667 121.800 121.223 -0.150 0.000 2.270 376 L HA 0.163 4.503 4.340 -0.000 0.000 0.210 376 L C 2.300 179.026 176.870 -0.240 0.000 1.104 376 L CA 0.480 55.059 54.840 -0.435 0.000 0.804 376 L CB -0.389 40.975 42.059 -1.158 0.000 0.937 376 L HN 0.315 nan 8.230 nan 0.000 0.450 377 I N -0.116 120.374 120.570 -0.133 0.000 2.286 377 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 377 I C 2.536 178.696 176.117 0.071 0.000 1.115 377 I CA 1.284 62.677 61.300 0.154 0.000 1.392 377 I CB -0.592 37.493 38.000 0.143 0.000 1.065 377 I HN 0.378 nan 8.210 nan 0.000 0.418 378 R N 1.083 121.588 120.500 0.008 0.000 2.062 378 R HA -0.096 4.244 4.340 -0.000 0.000 0.226 378 R C 2.277 178.568 176.300 -0.015 0.000 1.125 378 R CA 0.717 56.818 56.100 0.002 0.000 0.966 378 R CB -0.462 29.835 30.300 -0.004 0.000 0.861 378 R HN 0.310 nan 8.270 nan 0.000 0.433 379 K N 1.197 121.573 120.400 -0.040 0.000 2.026 379 K HA -0.144 4.175 4.320 -0.000 0.000 0.208 379 K C 2.009 178.524 176.600 -0.142 0.000 1.048 379 K CA 2.145 58.364 56.287 -0.114 0.000 0.929 379 K CB 0.001 32.390 32.500 -0.186 0.000 0.713 379 K HN 0.314 nan 8.250 nan 0.000 0.439 380 T N -4.075 110.422 114.554 -0.096 0.000 3.039 380 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 380 T C 1.254 175.792 174.700 -0.271 0.000 1.052 380 T CA 0.659 62.690 62.100 -0.114 0.000 1.125 380 T CB 0.211 69.072 68.868 -0.012 0.000 0.908 380 T HN 0.365 nan 8.240 nan 0.000 0.473 381 G N 0.996 109.736 108.800 -0.099 0.000 2.182 381 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 381 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 381 G C -0.458 174.433 174.900 -0.015 0.000 1.042 381 G CA -0.038 45.022 45.100 -0.068 0.000 0.775 381 G HN 0.574 nan 8.290 nan 0.000 0.501 382 Y N 0.852 121.224 120.300 0.120 0.000 2.335 382 Y HA 0.662 5.212 4.550 -0.000 0.000 0.338 382 Y C 0.877 176.740 175.900 -0.062 0.000 0.977 382 Y CA -1.020 57.072 58.100 -0.015 0.000 1.114 382 Y CB 1.887 40.268 38.460 -0.132 0.000 1.182 382 Y HN 0.417 nan 8.280 nan 0.000 0.463 383 T N 0.780 115.350 114.554 0.027 0.000 2.856 383 T HA 0.317 4.667 4.350 -0.000 0.000 0.283 383 T C 0.710 175.271 174.700 -0.231 0.000 1.008 383 T CA -0.882 61.175 62.100 -0.071 0.000 0.997 383 T CB 1.161 70.034 68.868 0.008 0.000 0.992 383 T HN 0.285 nan 8.240 nan 0.000 0.454 384 L N 1.069 122.120 121.223 -0.286 0.000 2.283 384 L HA -0.082 4.258 4.340 -0.000 0.000 0.217 384 L C 2.434 179.185 176.870 -0.199 0.000 1.104 384 L CA 1.620 56.272 54.840 -0.314 0.000 0.772 384 L CB -1.655 40.225 42.059 -0.298 0.000 0.899 384 L HN 0.871 nan 8.230 nan 0.000 0.439 385 E N -0.252 119.868 120.200 -0.134 0.000 2.046 385 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 385 E C 2.327 178.872 176.600 -0.093 0.000 0.982 385 E CA 1.416 57.762 56.400 -0.090 0.000 0.800 385 E CB 0.031 29.701 29.700 -0.050 0.000 0.756 385 E HN 0.552 nan 8.360 nan 0.000 0.449 386 S N 0.350 115.991 115.700 -0.099 0.000 2.345 386 S HA -0.104 4.366 4.470 -0.000 0.000 0.219 386 S C 1.894 176.383 174.600 -0.186 0.000 1.031 386 S CA 0.946 59.089 58.200 -0.095 0.000 0.984 386 S CB -0.708 62.475 63.200 -0.028 0.000 0.874 386 S HN 0.290 nan 8.310 nan 0.000 0.451 387 L N 1.563 122.602 121.223 -0.306 0.000 2.834 387 L HA 0.093 4.433 4.340 -0.000 0.000 0.252 387 L C 2.214 178.931 176.870 -0.255 0.000 1.152 387 L CA 0.279 54.893 54.840 -0.376 0.000 0.898 387 L CB -0.478 41.257 42.059 -0.540 0.000 1.078 387 L HN 0.296 nan 8.230 nan 0.000 0.439 388 K N 1.661 121.957 120.400 -0.175 0.000 1.975 388 K HA -0.057 4.263 4.320 -0.000 0.000 0.210 388 K C -0.609 175.930 176.600 -0.102 0.000 1.041 388 K CA 1.138 57.353 56.287 -0.121 0.000 0.942 388 K CB -1.116 31.334 32.500 -0.085 0.000 0.729 388 K HN -0.041 nan 8.250 nan 0.000 0.439 389 P HA -0.160 nan 4.420 nan 0.000 0.218 389 P C 1.222 178.431 177.300 -0.152 0.000 1.146 389 P CA 1.024 64.115 63.100 -0.016 0.000 0.813 389 P CB -0.108 31.660 31.700 0.114 0.000 0.778 390 C N -1.767 117.308 119.300 -0.376 0.000 2.485 390 C HA 0.095 4.555 4.460 -0.000 0.000 0.277 390 C C 2.313 177.141 174.990 -0.270 0.000 1.376 390 C CA 0.051 58.659 59.018 -0.683 0.000 1.759 390 C CB -1.973 25.215 27.740 -0.921 0.000 1.970 390 C HN 0.070 nan 8.230 nan 0.000 0.509 391 L N 0.842 121.967 121.223 -0.164 0.000 2.156 391 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 391 L C 2.384 179.265 176.870 0.018 0.000 1.095 391 L CA 1.781 56.594 54.840 -0.046 0.000 0.770 391 L CB -1.030 41.007 42.059 -0.036 0.000 0.914 391 L HN 0.293 nan 8.230 nan 0.000 0.439 392 M N -0.597 118.997 119.600 -0.010 0.000 2.084 392 M HA -0.213 4.267 4.480 -0.000 0.000 0.259 392 M C 1.946 178.302 176.300 0.092 0.000 1.072 392 M CA 1.655 56.987 55.300 0.053 0.000 1.107 392 M CB -1.370 31.241 32.600 0.019 0.000 1.299 392 M HN 0.199 nan 8.290 nan 0.000 0.413 393 D N 0.314 120.716 120.400 0.004 0.000 2.104 393 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 393 D C 2.127 178.515 176.300 0.146 0.000 0.994 393 D CA 1.089 55.084 54.000 -0.009 0.000 0.830 393 D CB -0.373 40.303 40.800 -0.207 0.000 0.959 393 D HN 0.217 nan 8.370 nan 0.000 0.452 394 L N 0.230 121.574 121.223 0.201 0.000 2.201 394 L HA -0.158 4.181 4.340 -0.000 0.000 0.212 394 L C 2.224 179.234 176.870 0.233 0.000 1.105 394 L CA 1.426 56.411 54.840 0.242 0.000 0.775 394 L CB -0.286 41.847 42.059 0.122 0.000 0.913 394 L HN 0.053 nan 8.230 nan 0.000 0.440 395 H N -1.051 118.096 119.070 0.128 0.000 2.276 395 H HA -0.137 4.419 4.556 -0.000 0.000 0.301 395 H C 2.125 177.541 175.328 0.147 0.000 1.073 395 H CA 1.991 58.128 56.048 0.149 0.000 1.311 395 H CB 0.015 29.831 29.762 0.090 0.000 1.379 395 H HN 0.306 nan 8.280 nan 0.000 0.494 396 Q N -0.227 119.564 119.800 -0.016 0.000 2.112 396 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 396 Q C 2.368 178.382 176.000 0.024 0.000 0.987 396 Q CA 2.039 57.805 55.803 -0.062 0.000 0.858 396 Q CB -0.820 27.929 28.738 0.018 0.000 0.905 396 Q HN 0.526 nan 8.270 nan 0.000 0.420 397 T N 0.954 115.580 114.554 0.120 0.000 2.788 397 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 397 T C 1.549 176.355 174.700 0.177 0.000 1.044 397 T CA 1.143 63.339 62.100 0.160 0.000 1.139 397 T CB -0.367 68.636 68.868 0.225 0.000 0.867 397 T HN 0.252 nan 8.240 nan 0.000 0.454 398 Y N 1.634 121.945 120.300 0.018 0.000 2.293 398 Y HA 0.057 4.607 4.550 -0.000 0.000 0.291 398 Y C 1.874 177.783 175.900 0.015 0.000 1.137 398 Y CA 0.312 58.439 58.100 0.045 0.000 1.202 398 Y CB -0.709 37.794 38.460 0.071 0.000 0.990 398 Y HN 0.198 nan 8.280 nan 0.000 0.537 399 L N -0.398 120.816 121.223 -0.015 0.000 2.007 399 L HA -0.181 4.158 4.340 -0.000 0.000 0.205 399 L C 1.948 178.808 176.870 -0.017 0.000 1.073 399 L CA 1.560 56.325 54.840 -0.126 0.000 0.744 399 L CB -0.481 41.456 42.059 -0.204 0.000 0.898 399 L HN -0.121 nan 8.230 nan 0.000 0.435 400 K N 0.260 120.679 120.400 0.032 0.000 2.522 400 K HA 0.105 4.425 4.320 -0.000 0.000 0.194 400 K C 1.827 178.503 176.600 0.126 0.000 1.026 400 K CA 0.373 56.700 56.287 0.066 0.000 1.119 400 K CB 0.038 32.578 32.500 0.067 0.000 0.856 400 K HN 0.242 nan 8.250 nan 0.000 0.513 401 A N 2.485 125.396 122.820 0.152 0.000 1.884 401 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 401 A C -0.569 177.126 177.584 0.185 0.000 1.197 401 A CA 1.415 53.569 52.037 0.194 0.000 0.637 401 A CB -1.337 17.836 19.000 0.288 0.000 0.827 401 A HN 0.192 nan 8.150 nan 0.000 0.450 402 P HA 0.002 nan 4.420 nan 0.000 0.237 402 P C 0.617 177.981 177.300 0.107 0.000 1.178 402 P CA 0.892 64.065 63.100 0.121 0.000 0.766 402 P CB 0.089 31.840 31.700 0.085 0.000 0.876 403 Q N -2.286 117.579 119.800 0.108 0.000 2.356 403 Q HA 0.033 4.373 4.340 -0.000 0.000 0.205 403 Q C 0.711 176.764 176.000 0.089 0.000 0.901 403 Q CA 0.107 55.957 55.803 0.079 0.000 0.938 403 Q CB -0.582 28.186 28.738 0.051 0.000 1.081 403 Q HN 0.393 nan 8.270 nan 0.000 0.517 404 H N 0.104 119.207 119.070 0.054 0.000 2.886 404 H HA 0.126 4.682 4.556 -0.000 0.000 0.329 404 H C 0.968 176.326 175.328 0.050 0.000 1.044 404 H CA 0.499 56.579 56.048 0.053 0.000 1.456 404 H CB 1.166 30.965 29.762 0.061 0.000 1.464 404 H HN 0.262 nan 8.280 nan 0.000 0.573 405 A N 4.895 127.612 122.820 -0.172 0.000 2.009 405 A HA -0.225 4.095 4.320 -0.000 0.000 0.222 405 A C 0.986 178.656 177.584 0.143 0.000 1.175 405 A CA 1.430 53.448 52.037 -0.031 0.000 0.651 405 A CB -0.043 18.892 19.000 -0.109 0.000 0.815 405 A HN 0.669 nan 8.150 nan 0.000 0.459 406 Q N -1.620 118.432 119.800 0.419 0.000 2.309 406 Q HA 0.574 4.914 4.340 -0.000 0.000 0.264 406 Q C 0.139 176.276 176.000 0.228 0.000 1.008 406 Q CA -0.231 55.767 55.803 0.326 0.000 0.853 406 Q CB 1.684 30.610 28.738 0.313 0.000 1.314 406 Q HN 0.343 nan 8.270 nan 0.000 0.448 407 Q N 0.184 120.071 119.800 0.145 0.000 2.089 407 Q HA 0.212 4.552 4.340 -0.000 0.000 0.227 407 Q C 0.672 176.742 176.000 0.115 0.000 0.774 407 Q CA 0.091 55.971 55.803 0.128 0.000 0.960 407 Q CB 0.824 29.636 28.738 0.124 0.000 1.179 407 Q HN 0.530 nan 8.270 nan 0.000 0.460 408 S N 1.011 116.770 115.700 0.099 0.000 2.419 408 S HA 0.022 4.492 4.470 -0.000 0.000 0.233 408 S C 1.860 176.526 174.600 0.110 0.000 1.016 408 S CA 0.684 58.938 58.200 0.091 0.000 0.974 408 S CB 0.010 63.253 63.200 0.072 0.000 0.786 408 S HN 0.327 nan 8.310 nan 0.000 0.492 409 I N 1.021 121.664 120.570 0.121 0.000 2.233 409 I HA -0.161 4.009 4.170 -0.000 0.000 0.243 409 I C 2.603 178.978 176.117 0.430 0.000 1.093 409 I CA 1.014 62.440 61.300 0.211 0.000 1.380 409 I CB -0.465 37.565 38.000 0.050 0.000 1.067 409 I HN 0.221 nan 8.210 nan 0.000 0.413 410 R N 0.991 121.728 120.500 0.395 0.000 2.097 410 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 410 R C 2.206 178.650 176.300 0.240 0.000 1.135 410 R CA 1.592 57.921 56.100 0.382 0.000 0.934 410 R CB -0.483 29.973 30.300 0.261 0.000 0.846 410 R HN 0.401 nan 8.270 nan 0.000 0.431 411 E N 0.879 121.182 120.200 0.172 0.000 2.118 411 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 411 E C 1.848 178.512 176.600 0.107 0.000 0.992 411 E CA 1.069 57.539 56.400 0.117 0.000 0.804 411 E CB -0.245 29.509 29.700 0.091 0.000 0.741 411 E HN 0.366 nan 8.360 nan 0.000 0.458 412 K N 0.282 120.746 120.400 0.106 0.000 2.057 412 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 412 K C 0.820 177.426 176.600 0.010 0.000 1.049 412 K CA 1.058 57.358 56.287 0.022 0.000 0.931 412 K CB -0.118 32.332 32.500 -0.082 0.000 0.714 412 K HN 0.109 nan 8.250 nan 0.000 0.440 413 Y N 0.751 121.132 120.300 0.136 0.000 2.882 413 Y HA 0.158 4.707 4.550 -0.000 0.000 0.361 413 Y C 0.609 176.530 175.900 0.036 0.000 1.058 413 Y CA -0.072 58.080 58.100 0.086 0.000 1.575 413 Y CB 0.572 39.019 38.460 -0.023 0.000 1.383 413 Y HN 0.007 nan 8.280 nan 0.000 0.515 414 K N -0.816 119.683 120.400 0.165 0.000 2.402 414 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 414 K C 0.457 177.118 176.600 0.101 0.000 1.077 414 K CA -0.199 56.151 56.287 0.105 0.000 1.051 414 K CB 0.531 33.074 32.500 0.072 0.000 0.907 414 K HN 0.148 nan 8.250 nan 0.000 0.554 415 N N 1.247 120.021 118.700 0.124 0.000 2.453 415 N HA -0.053 4.687 4.740 -0.000 0.000 0.253 415 N C 0.959 176.510 175.510 0.068 0.000 1.252 415 N CA 0.404 53.492 53.050 0.063 0.000 0.917 415 N CB 1.270 39.762 38.487 0.008 0.000 1.117 415 N HN 0.074 nan 8.380 nan 0.000 0.442 416 S N 2.225 117.930 115.700 0.008 0.000 2.447 416 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 416 S C 1.653 176.253 174.600 0.001 0.000 1.006 416 S CA 0.883 59.078 58.200 -0.009 0.000 0.957 416 S CB -0.006 63.166 63.200 -0.047 0.000 0.773 416 S HN 0.701 nan 8.310 nan 0.000 0.507 417 K N -0.056 120.296 120.400 -0.080 0.000 2.097 417 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 417 K C 0.690 177.251 176.600 -0.065 0.000 1.050 417 K CA 1.161 57.338 56.287 -0.184 0.000 0.938 417 K CB -0.151 32.053 32.500 -0.494 0.000 0.718 417 K HN 0.490 nan 8.250 nan 0.000 0.442 418 Y N -0.028 120.389 120.300 0.195 0.000 2.485 418 Y HA 0.144 4.694 4.550 -0.000 0.000 0.260 418 Y C -0.428 175.621 175.900 0.248 0.000 1.173 418 Y CA -0.365 57.840 58.100 0.174 0.000 1.252 418 Y CB 0.044 38.579 38.460 0.125 0.000 1.123 418 Y HN 0.170 nan 8.280 nan 0.000 0.524 419 H N -1.658 117.499 119.070 0.146 0.000 2.820 419 H HA -0.155 4.401 4.556 -0.000 0.000 0.295 419 H C 1.675 177.048 175.328 0.076 0.000 1.187 419 H CA 0.142 56.242 56.048 0.086 0.000 1.144 419 H CB -1.951 27.855 29.762 0.072 0.000 1.354 419 H HN 0.445 nan 8.280 nan 0.000 0.395 420 G N -0.117 108.806 108.800 0.204 0.000 2.449 420 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.304 420 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.304 420 G C 1.317 176.245 174.900 0.047 0.000 0.962 420 G CA 1.513 46.680 45.100 0.113 0.000 0.943 420 G HN 1.206 nan 8.290 nan 0.000 0.514 421 V N -1.916 118.019 119.914 0.035 0.000 2.913 421 V HA -0.040 4.080 4.120 -0.000 0.000 0.260 421 V C 2.554 178.476 176.094 -0.285 0.000 1.098 421 V CA 2.341 64.588 62.300 -0.087 0.000 1.121 421 V CB -0.303 31.461 31.823 -0.099 0.000 0.714 421 V HN 1.100 nan 8.190 nan 0.000 0.487 422 S N -0.215 115.245 115.700 -0.399 0.000 2.562 422 S HA 0.146 4.616 4.470 -0.000 0.000 0.221 422 S C 1.669 176.158 174.600 -0.185 0.000 0.975 422 S CA 0.872 58.711 58.200 -0.601 0.000 0.918 422 S CB -0.440 62.399 63.200 -0.602 0.000 0.772 422 S HN 0.601 nan 8.310 nan 0.000 0.531 423 L N 0.463 121.633 121.223 -0.088 0.000 2.209 423 L HA 0.314 4.654 4.340 -0.000 0.000 0.207 423 L C 0.622 177.482 176.870 -0.016 0.000 1.094 423 L CA 0.132 54.957 54.840 -0.026 0.000 0.790 423 L CB -0.361 41.694 42.059 -0.007 0.000 0.932 423 L HN 0.250 nan 8.230 nan 0.000 0.447 424 L N 1.247 122.461 121.223 -0.015 0.000 2.540 424 L HA -0.062 4.277 4.340 -0.000 0.000 0.276 424 L C 0.101 176.968 176.870 -0.005 0.000 1.212 424 L CA -0.063 54.778 54.840 0.001 0.000 0.893 424 L CB -0.209 41.861 42.059 0.019 0.000 1.138 424 L HN 0.175 nan 8.230 nan 0.000 0.491 425 N N 4.270 122.941 118.700 -0.048 0.000 2.492 425 N HA 0.142 4.881 4.740 -0.000 0.000 0.260 425 N C -2.252 173.124 175.510 -0.223 0.000 1.215 425 N CA -0.749 52.234 53.050 -0.111 0.000 0.923 425 N CB 0.080 38.517 38.487 -0.084 0.000 1.092 425 N HN 0.414 nan 8.380 nan 0.000 0.448 426 P HA 0.123 nan 4.420 nan 0.000 0.269 426 P C -2.551 174.593 177.300 -0.260 0.000 1.215 426 P CA -0.920 61.797 63.100 -0.637 0.000 0.780 426 P CB -0.171 31.159 31.700 -0.617 0.000 0.898 427 P HA 0.085 nan 4.420 nan 0.000 0.275 427 P C 0.841 178.203 177.300 0.103 0.000 1.227 427 P CA -0.111 62.993 63.100 0.008 0.000 0.781 427 P CB 0.959 32.718 31.700 0.098 0.000 0.906 428 E N 2.085 122.329 120.200 0.074 0.000 2.072 428 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 428 E C 0.019 176.733 176.600 0.190 0.000 0.985 428 E CA 0.807 57.266 56.400 0.098 0.000 0.801 428 E CB -0.194 29.534 29.700 0.046 0.000 0.750 428 E HN 0.567 nan 8.360 nan 0.000 0.452 429 T N -1.605 113.035 114.554 0.143 0.000 2.711 429 T HA 0.598 4.948 4.350 -0.000 0.000 0.302 429 T C -0.784 173.945 174.700 0.049 0.000 1.373 429 T CA -1.043 61.091 62.100 0.057 0.000 1.000 429 T CB 1.372 70.270 68.868 0.051 0.000 1.483 429 T HN 0.095 nan 8.240 nan 0.000 0.499 430 L N 0.000 121.190 121.223 -0.055 0.000 2.949 430 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 430 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 430 L CB 0.000 41.927 42.059 -0.220 0.000 0.961 430 L HN 0.000 nan 8.230 nan 0.000 0.502