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 2y0n_1_D DATA FIRST_RESID 171 DATA SEQUENCE TITIEIPEVL KKQLEDDCYY INRRKRLVKL PCQTNIITIL ESYVKHFAIN DATA SEQUENCE AAFXXXXXXX XXXXXXXXXX XXXXXPAEKN VDLCKEMVDG LRITFDYTLP DATA SEQUENCE LVLLYPYEQA QYKKVTSSXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXE FDQPPPPSYI YGAQHLLRLF VKLPEILGKM DATA SEQUENCE SFSEKNLKAL LKHFDLFLRF LAEYHDDFFP ESAYVAA 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 171 T HA 0.000 nan 4.350 nan 0.000 0.228 171 T C 0.000 174.719 174.700 0.032 0.000 1.109 171 T CA 0.000 62.118 62.100 0.030 0.000 1.349 171 T CB 0.000 68.883 68.868 0.025 0.000 0.612 172 I N 2.879 123.469 120.570 0.034 0.000 2.441 172 I HA 0.471 4.641 4.170 -0.000 0.000 0.287 172 I C 0.923 177.061 176.117 0.035 0.000 1.049 172 I CA -0.170 61.151 61.300 0.035 0.000 1.381 172 I CB 1.435 39.456 38.000 0.034 0.000 1.409 172 I HN 0.943 nan 8.210 nan 0.000 0.523 173 T N 4.885 119.464 114.554 0.042 0.000 2.807 173 T HA 0.672 5.022 4.350 -0.000 0.000 0.279 173 T C -0.546 174.193 174.700 0.066 0.000 0.993 173 T CA -0.660 61.467 62.100 0.045 0.000 0.970 173 T CB 1.135 70.026 68.868 0.039 0.000 0.950 173 T HN 0.330 nan 8.240 nan 0.000 0.441 174 I N 2.862 123.476 120.570 0.073 0.000 2.405 174 I HA 0.271 4.441 4.170 -0.000 0.000 0.280 174 I C 0.519 176.691 176.117 0.090 0.000 1.027 174 I CA -0.723 60.642 61.300 0.109 0.000 1.161 174 I CB 1.236 39.317 38.000 0.135 0.000 1.300 174 I HN 0.654 nan 8.210 nan 0.000 0.463 175 E N 6.142 126.388 120.200 0.077 0.000 2.415 175 E HA 0.243 4.593 4.350 -0.000 0.000 0.263 175 E C -0.471 176.152 176.600 0.040 0.000 0.995 175 E CA 0.130 56.560 56.400 0.050 0.000 0.915 175 E CB 1.473 31.197 29.700 0.040 0.000 0.951 175 E HN 0.477 nan 8.360 nan 0.000 0.449 176 I N 5.673 126.254 120.570 0.018 0.000 2.336 176 I HA 0.174 4.344 4.170 -0.000 0.000 0.292 176 I C -2.097 174.001 176.117 -0.032 0.000 0.991 176 I CA -2.352 58.941 61.300 -0.011 0.000 1.227 176 I CB 1.255 39.250 38.000 -0.007 0.000 1.366 176 I HN 0.194 nan 8.210 nan 0.000 0.466 177 P HA -0.025 nan 4.420 nan 0.000 0.262 177 P C 0.285 177.535 177.300 -0.083 0.000 1.182 177 P CA 0.269 63.333 63.100 -0.060 0.000 0.761 177 P CB 0.523 32.180 31.700 -0.071 0.000 0.795 178 E N 1.490 121.643 120.200 -0.078 0.000 2.209 178 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 178 E C 1.611 178.129 176.600 -0.136 0.000 0.993 178 E CA 0.854 57.200 56.400 -0.090 0.000 0.819 178 E CB -0.165 29.491 29.700 -0.073 0.000 0.745 178 E HN 0.205 nan 8.360 nan 0.000 0.477 179 V N 0.800 120.614 119.914 -0.167 0.000 2.332 179 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 179 V C 2.107 177.999 176.094 -0.338 0.000 1.055 179 V CA 1.569 63.706 62.300 -0.271 0.000 1.038 179 V CB -0.425 31.228 31.823 -0.283 0.000 0.651 179 V HN 0.313 nan 8.190 nan 0.000 0.450 180 L N -1.122 119.953 121.223 -0.248 0.000 2.270 180 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 180 L C 2.515 179.282 176.870 -0.173 0.000 1.104 180 L CA 0.952 55.646 54.840 -0.244 0.000 0.804 180 L CB -0.535 41.418 42.059 -0.176 0.000 0.937 180 L HN 0.215 nan 8.230 nan 0.000 0.450 181 K N 0.789 121.113 120.400 -0.126 0.000 2.032 181 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 181 K C 2.123 178.666 176.600 -0.094 0.000 1.048 181 K CA 1.577 57.814 56.287 -0.083 0.000 0.927 181 K CB -0.029 32.431 32.500 -0.065 0.000 0.712 181 K HN 0.233 nan 8.250 nan 0.000 0.441 182 K N 0.612 120.936 120.400 -0.128 0.000 2.009 182 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 182 K C 2.243 178.766 176.600 -0.128 0.000 1.049 182 K CA 1.703 57.911 56.287 -0.131 0.000 0.929 182 K CB -0.182 32.224 32.500 -0.157 0.000 0.714 182 K HN 0.024 nan 8.250 nan 0.000 0.440 183 Q N 1.472 121.163 119.800 -0.181 0.000 2.133 183 Q HA -0.160 4.180 4.340 -0.000 0.000 0.208 183 Q C 1.830 177.782 176.000 -0.081 0.000 0.991 183 Q CA 1.641 57.341 55.803 -0.172 0.000 0.867 183 Q CB -0.399 28.098 28.738 -0.401 0.000 0.911 183 Q HN 0.350 nan 8.270 nan 0.000 0.417 184 L N -0.138 121.045 121.223 -0.067 0.000 2.093 184 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 184 L C 2.319 179.216 176.870 0.045 0.000 1.085 184 L CA 1.558 56.411 54.840 0.022 0.000 0.755 184 L CB -0.300 41.776 42.059 0.028 0.000 0.904 184 L HN 0.333 nan 8.230 nan 0.000 0.435 185 E N -0.304 119.893 120.200 -0.006 0.000 2.072 185 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 185 E C 1.719 178.293 176.600 -0.043 0.000 0.985 185 E CA 1.096 57.487 56.400 -0.016 0.000 0.801 185 E CB -0.014 29.654 29.700 -0.053 0.000 0.750 185 E HN 0.443 nan 8.360 nan 0.000 0.452 186 D N 0.984 121.335 120.400 -0.082 0.000 2.092 186 D HA -0.193 4.446 4.640 -0.000 0.000 0.193 186 D C 1.705 177.971 176.300 -0.058 0.000 0.994 186 D CA 1.296 55.199 54.000 -0.162 0.000 0.828 186 D CB -0.440 40.316 40.800 -0.074 0.000 0.963 186 D HN 0.079 nan 8.370 nan 0.000 0.450 187 D N 0.170 120.647 120.400 0.128 0.000 2.133 187 D HA -0.184 4.456 4.640 -0.000 0.000 0.192 187 D C 2.247 178.648 176.300 0.168 0.000 1.001 187 D CA 1.215 55.367 54.000 0.253 0.000 0.844 187 D CB -0.546 40.423 40.800 0.282 0.000 0.944 187 D HN 0.213 nan 8.370 nan 0.000 0.447 188 C N -0.626 118.730 119.300 0.094 0.000 2.413 188 C HA -0.194 4.265 4.460 -0.000 0.000 0.278 188 C C 2.622 177.529 174.990 -0.138 0.000 1.224 188 C CA 1.255 60.236 59.018 -0.062 0.000 1.732 188 C CB -1.798 25.961 27.740 0.032 0.000 2.050 188 C HN 0.515 nan 8.230 nan 0.000 0.463 189 Y N -0.079 120.089 120.300 -0.219 0.000 2.151 189 Y HA -0.251 4.299 4.550 -0.001 0.000 0.284 189 Y C 2.222 177.958 175.900 -0.273 0.000 1.166 189 Y CA 2.509 60.444 58.100 -0.275 0.000 1.163 189 Y CB -0.716 37.535 38.460 -0.348 0.000 0.974 189 Y HN 0.513 nan 8.280 nan 0.000 0.511 190 Y N -0.528 119.718 120.300 -0.090 0.000 2.165 190 Y HA -0.255 4.294 4.550 -0.001 0.000 0.286 190 Y C 2.332 178.114 175.900 -0.196 0.000 1.155 190 Y CA 1.913 59.900 58.100 -0.189 0.000 1.164 190 Y CB -0.540 37.675 38.460 -0.409 0.000 0.978 190 Y HN 0.145 nan 8.280 nan 0.000 0.513 191 I N -0.451 120.094 120.570 -0.042 0.000 2.429 191 I HA -0.187 3.983 4.170 -0.000 0.000 0.247 191 I C 1.020 176.917 176.117 -0.367 0.000 1.099 191 I CA 1.243 62.483 61.300 -0.100 0.000 1.422 191 I CB -0.223 37.766 38.000 -0.018 0.000 1.112 191 I HN 0.227 nan 8.210 nan 0.000 0.430 192 N N -0.182 118.234 118.700 -0.474 0.000 2.214 192 N HA 0.126 4.865 4.740 -0.000 0.000 0.214 192 N C 1.232 176.447 175.510 -0.492 0.000 1.132 192 N CA -0.042 52.644 53.050 -0.606 0.000 0.856 192 N CB 0.319 38.587 38.487 -0.365 0.000 1.020 192 N HN 0.186 nan 8.380 nan 0.000 0.509 193 R N -0.271 119.941 120.500 -0.479 0.000 2.610 193 R HA 0.329 4.669 4.340 -0.000 0.000 0.171 193 R C 1.261 177.299 176.300 -0.436 0.000 0.892 193 R CA -0.205 55.599 56.100 -0.492 0.000 1.086 193 R CB 0.255 30.113 30.300 -0.736 0.000 1.320 193 R HN -0.039 nan 8.270 nan 0.000 0.582 194 R N 1.657 121.890 120.500 -0.446 0.000 2.323 194 R HA 0.098 4.438 4.340 -0.000 0.000 0.198 194 R C -0.380 175.839 176.300 -0.136 0.000 0.988 194 R CA 0.268 56.230 56.100 -0.230 0.000 1.041 194 R CB 0.068 30.303 30.300 -0.108 0.000 0.926 194 R HN 0.074 nan 8.270 nan 0.000 0.476 195 K N 1.266 121.537 120.400 -0.214 0.000 4.040 195 K HA -0.238 4.082 4.320 -0.000 0.000 0.279 195 K C -0.676 175.896 176.600 -0.045 0.000 0.890 195 K CA 0.851 57.026 56.287 -0.186 0.000 0.782 195 K CB -0.771 31.635 32.500 -0.157 0.000 1.613 195 K HN 0.273 nan 8.250 nan 0.000 0.440 196 R N 0.360 120.866 120.500 0.011 0.000 2.854 196 R HA 0.714 5.054 4.340 -0.000 0.000 0.271 196 R C -0.398 176.014 176.300 0.188 0.000 0.994 196 R CA -1.008 55.163 56.100 0.117 0.000 0.945 196 R CB 1.353 31.753 30.300 0.167 0.000 1.194 196 R HN 0.123 nan 8.270 nan 0.000 0.476 197 L N 0.971 122.313 121.223 0.198 0.000 2.422 197 L HA 0.451 4.791 4.340 -0.000 0.000 0.264 197 L C -0.614 176.307 176.870 0.085 0.000 0.984 197 L CA -1.296 53.658 54.840 0.189 0.000 0.819 197 L CB 2.369 44.516 42.059 0.147 0.000 1.330 197 L HN 0.287 nan 8.230 nan 0.000 0.410 198 V N 1.989 121.904 119.914 0.001 0.000 2.599 198 V HA -0.012 4.107 4.120 -0.000 0.000 0.300 198 V C 0.604 176.642 176.094 -0.094 0.000 1.034 198 V CA -0.131 62.046 62.300 -0.206 0.000 1.115 198 V CB 0.629 32.394 31.823 -0.097 0.000 0.934 198 V HN 0.639 nan 8.190 nan 0.000 0.485 199 K N 5.195 125.524 120.400 -0.119 0.000 2.416 199 K HA 0.341 4.661 4.320 -0.000 0.000 0.283 199 K C -0.920 175.612 176.600 -0.113 0.000 1.037 199 K CA -0.150 56.087 56.287 -0.083 0.000 0.995 199 K CB 0.214 32.675 32.500 -0.065 0.000 0.938 199 K HN 0.573 nan 8.250 nan 0.000 0.475 200 L N 6.151 127.301 121.223 -0.121 0.000 2.362 200 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 200 L C -1.875 174.924 176.870 -0.119 0.000 1.002 200 L CA -2.295 52.438 54.840 -0.178 0.000 0.818 200 L CB 1.642 43.522 42.059 -0.300 0.000 1.298 200 L HN 0.695 nan 8.230 nan 0.000 0.420 201 P HA 0.183 nan 4.420 nan 0.000 0.275 201 P C -0.794 176.452 177.300 -0.088 0.000 1.228 201 P CA -0.536 62.496 63.100 -0.113 0.000 0.786 201 P CB 0.733 32.401 31.700 -0.054 0.000 0.927 202 C N 2.192 121.436 119.300 -0.093 0.000 2.634 202 C HA 0.024 4.483 4.460 -0.000 0.000 0.418 202 C C 2.369 177.339 174.990 -0.033 0.000 1.373 202 C CA -0.153 58.827 59.018 -0.062 0.000 1.756 202 C CB -0.994 26.717 27.740 -0.049 0.000 2.589 202 C HN 0.675 nan 8.230 nan 0.000 0.602 203 Q N 0.805 120.588 119.800 -0.028 0.000 2.152 203 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 203 Q C 1.238 177.237 176.000 -0.001 0.000 0.985 203 Q CA 1.600 57.395 55.803 -0.012 0.000 0.863 203 Q CB -0.020 28.710 28.738 -0.013 0.000 0.904 203 Q HN 0.874 nan 8.270 nan 0.000 0.422 204 T N 1.106 115.659 114.554 -0.003 0.000 2.893 204 T HA 0.254 4.604 4.350 -0.000 0.000 0.324 204 T C -0.542 174.155 174.700 -0.004 0.000 1.082 204 T CA -1.048 61.059 62.100 0.012 0.000 0.983 204 T CB 0.211 69.103 68.868 0.040 0.000 1.005 204 T HN 0.252 nan 8.240 nan 0.000 0.475 205 N N 4.557 123.249 118.700 -0.013 0.000 2.405 205 N HA 0.289 5.028 4.740 -0.000 0.000 0.269 205 N C 1.260 176.723 175.510 -0.079 0.000 1.249 205 N CA -0.859 52.168 53.050 -0.038 0.000 0.974 205 N CB 0.238 38.707 38.487 -0.030 0.000 1.204 205 N HN 0.474 nan 8.380 nan 0.000 0.565 206 I N -0.250 120.242 120.570 -0.129 0.000 2.315 206 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 206 I C 1.721 177.735 176.117 -0.171 0.000 1.117 206 I CA 0.625 61.814 61.300 -0.186 0.000 1.404 206 I CB -0.180 37.616 38.000 -0.340 0.000 1.071 206 I HN 0.442 nan 8.210 nan 0.000 0.419 207 I N 0.957 121.378 120.570 -0.248 0.000 2.163 207 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 207 I C 2.872 178.921 176.117 -0.113 0.000 1.085 207 I CA 2.437 63.578 61.300 -0.266 0.000 1.347 207 I CB -1.828 35.847 38.000 -0.541 0.000 1.044 207 I HN 0.403 nan 8.210 nan 0.000 0.408 208 T N -0.865 113.647 114.554 -0.070 0.000 2.857 208 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 208 T C 2.051 176.796 174.700 0.076 0.000 1.048 208 T CA 0.759 62.868 62.100 0.015 0.000 1.139 208 T CB -0.705 68.183 68.868 0.034 0.000 0.874 208 T HN 0.243 nan 8.240 nan 0.000 0.455 209 I N 1.159 121.760 120.570 0.053 0.000 2.163 209 I HA -0.139 4.031 4.170 -0.000 0.000 0.243 209 I C 2.598 178.823 176.117 0.180 0.000 1.085 209 I CA 1.427 62.776 61.300 0.082 0.000 1.347 209 I CB -0.435 37.504 38.000 -0.102 0.000 1.044 209 I HN 0.226 nan 8.210 nan 0.000 0.408 210 L N 0.027 121.315 121.223 0.109 0.000 2.093 210 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 210 L C 2.433 179.386 176.870 0.137 0.000 1.085 210 L CA 1.384 56.299 54.840 0.125 0.000 0.755 210 L CB -0.565 41.488 42.059 -0.010 0.000 0.904 210 L HN 0.259 nan 8.230 nan 0.000 0.435 211 E N -0.715 119.539 120.200 0.089 0.000 2.204 211 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 211 E C 2.331 179.001 176.600 0.116 0.000 0.989 211 E CA 1.152 57.597 56.400 0.076 0.000 0.824 211 E CB 0.059 29.789 29.700 0.050 0.000 0.756 211 E HN 0.259 nan 8.360 nan 0.000 0.477 212 S N -0.341 115.475 115.700 0.193 0.000 2.371 212 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 212 S C 1.851 176.592 174.600 0.236 0.000 1.029 212 S CA 0.807 59.170 58.200 0.272 0.000 0.978 212 S CB -0.230 63.207 63.200 0.396 0.000 0.833 212 S HN 0.419 nan 8.310 nan 0.000 0.466 213 Y N 2.283 122.593 120.300 0.018 0.000 2.145 213 Y HA -0.108 4.442 4.550 -0.000 0.000 0.286 213 Y C 2.108 177.937 175.900 -0.119 0.000 1.145 213 Y CA 1.710 59.592 58.100 -0.363 0.000 1.148 213 Y CB -0.702 37.633 38.460 -0.207 0.000 0.981 213 Y HN 0.104 nan 8.280 nan 0.000 0.507 214 V N 1.014 120.885 119.914 -0.071 0.000 2.282 214 V HA -0.372 3.747 4.120 -0.000 0.000 0.249 214 V C 2.307 178.328 176.094 -0.122 0.000 1.057 214 V CA 2.447 64.661 62.300 -0.144 0.000 1.032 214 V CB -0.708 31.080 31.823 -0.059 0.000 0.645 214 V HN 0.362 nan 8.190 nan 0.000 0.447 215 K N -0.786 119.566 120.400 -0.080 0.000 2.009 215 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 215 K C 1.863 178.315 176.600 -0.246 0.000 1.049 215 K CA 1.480 57.683 56.287 -0.140 0.000 0.929 215 K CB -0.291 32.138 32.500 -0.120 0.000 0.714 215 K HN 0.550 nan 8.250 nan 0.000 0.440 216 H N -1.109 117.884 119.070 -0.128 0.000 2.592 216 H HA 0.006 4.561 4.556 -0.001 0.000 0.291 216 H C 0.791 175.978 175.328 -0.236 0.000 1.052 216 H CA 0.306 56.278 56.048 -0.126 0.000 1.175 216 H CB 0.110 29.863 29.762 -0.016 0.000 1.378 216 H HN 0.190 nan 8.280 nan 0.000 0.576 217 F N 0.522 120.224 119.950 -0.414 0.000 2.453 217 F HA 0.240 4.767 4.527 -0.000 0.000 0.284 217 F C 2.300 177.939 175.800 -0.270 0.000 1.065 217 F CA 0.646 58.388 58.000 -0.430 0.000 1.411 217 F CB 0.048 38.673 39.000 -0.625 0.000 1.131 217 F HN 0.060 nan 8.300 nan 0.000 0.582 218 A N 0.778 123.603 122.820 0.008 0.000 1.968 218 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 218 A C 2.166 179.619 177.584 -0.219 0.000 1.169 218 A CA 1.616 53.622 52.037 -0.052 0.000 0.638 218 A CB -1.098 17.881 19.000 -0.035 0.000 0.812 218 A HN 0.469 nan 8.150 nan 0.000 0.446 219 I N -0.127 120.274 120.570 -0.281 0.000 2.252 219 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 219 I C 2.432 178.146 176.117 -0.671 0.000 1.102 219 I CA 1.311 62.375 61.300 -0.393 0.000 1.385 219 I CB -0.373 37.450 38.000 -0.295 0.000 1.064 219 I HN 0.326 nan 8.210 nan 0.000 0.414 220 N N 1.433 119.850 118.700 -0.471 0.000 2.120 220 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 220 N C 1.862 177.072 175.510 -0.501 0.000 1.024 220 N CA 1.792 54.569 53.050 -0.455 0.000 0.852 220 N CB -0.155 38.157 38.487 -0.291 0.000 1.003 220 N HN 0.339 nan 8.380 nan 0.000 0.424 221 A N 0.522 123.065 122.820 -0.462 0.000 1.940 221 A HA -0.046 4.273 4.320 -0.000 0.000 0.219 221 A C 2.362 179.783 177.584 -0.272 0.000 1.176 221 A CA 2.131 53.968 52.037 -0.335 0.000 0.631 221 A CB -1.070 17.790 19.000 -0.233 0.000 0.814 221 A HN 0.413 nan 8.150 nan 0.000 0.446 222 A N -0.928 121.668 122.820 -0.372 0.000 1.972 222 A HA 0.286 4.606 4.320 -0.000 0.000 0.219 222 A C 0.859 178.355 177.584 -0.147 0.000 1.169 222 A CA 1.404 53.278 52.037 -0.272 0.000 0.635 222 A CB -0.517 18.302 19.000 -0.301 0.000 0.810 222 A HN 0.968 nan 8.150 nan 0.000 0.446 247 A N 0.485 123.346 122.820 0.069 0.000 1.857 247 A HA 0.494 4.813 4.320 -0.000 0.000 0.192 247 A C 0.574 178.244 177.584 0.144 0.000 2.203 247 A CA 0.626 52.712 52.037 0.083 0.000 1.377 247 A CB -0.053 18.978 19.000 0.052 0.000 0.976 247 A HN 0.022 nan 8.150 nan 0.000 0.594 248 E N 0.057 120.321 120.200 0.107 0.000 2.685 248 E HA 0.315 4.664 4.350 -0.000 0.000 0.208 248 E C -0.235 176.471 176.600 0.176 0.000 0.996 248 E CA 0.095 56.556 56.400 0.102 0.000 1.054 248 E CB 0.631 30.231 29.700 -0.167 0.000 1.075 248 E HN 0.465 nan 8.360 nan 0.000 0.460 249 K N 0.120 120.620 120.400 0.165 0.000 2.455 249 K HA 0.183 4.503 4.320 -0.000 0.000 0.206 249 K C 0.171 176.922 176.600 0.251 0.000 1.027 249 K CA -0.214 56.145 56.287 0.120 0.000 1.113 249 K CB 0.360 32.857 32.500 -0.005 0.000 0.850 249 K HN -0.101 nan 8.250 nan 0.000 0.503 250 N N 1.805 120.705 118.700 0.333 0.000 2.521 250 N HA -0.013 4.727 4.740 -0.000 0.000 0.236 250 N C 0.840 176.480 175.510 0.217 0.000 1.067 250 N CA -0.037 53.149 53.050 0.226 0.000 0.939 250 N CB 1.217 39.789 38.487 0.142 0.000 1.201 250 N HN -0.088 nan 8.380 nan 0.000 0.511 251 V N 3.559 123.604 119.914 0.219 0.000 2.469 251 V HA -0.192 3.928 4.120 -0.000 0.000 0.251 251 V C 1.346 177.367 176.094 -0.123 0.000 1.064 251 V CA 1.892 64.230 62.300 0.064 0.000 1.066 251 V CB -0.155 31.744 31.823 0.127 0.000 0.667 251 V HN 0.592 nan 8.190 nan 0.000 0.461 252 D N -0.395 119.966 120.400 -0.065 0.000 2.117 252 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 252 D C 1.946 178.156 176.300 -0.149 0.000 0.982 252 D CA 1.421 55.367 54.000 -0.090 0.000 0.828 252 D CB -0.064 40.707 40.800 -0.048 0.000 0.967 252 D HN 0.443 nan 8.370 nan 0.000 0.464 253 L N 0.794 121.919 121.223 -0.164 0.000 2.093 253 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 253 L C 2.559 179.124 176.870 -0.508 0.000 1.085 253 L CA 1.210 55.886 54.840 -0.273 0.000 0.755 253 L CB -0.594 41.340 42.059 -0.209 0.000 0.904 253 L HN 0.126 nan 8.230 nan 0.000 0.435 254 C N -0.140 118.825 119.300 -0.557 0.000 2.413 254 C HA -0.214 4.246 4.460 -0.000 0.000 0.277 254 C C 2.814 177.576 174.990 -0.380 0.000 1.228 254 C CA 1.306 59.943 59.018 -0.636 0.000 1.731 254 C CB -0.813 26.226 27.740 -1.168 0.000 2.042 254 C HN 0.536 nan 8.230 nan 0.000 0.468 255 K N 0.230 120.452 120.400 -0.297 0.000 2.103 255 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 255 K C 2.008 178.520 176.600 -0.146 0.000 1.048 255 K CA 2.053 58.232 56.287 -0.179 0.000 0.930 255 K CB -0.296 32.123 32.500 -0.135 0.000 0.716 255 K HN 0.655 nan 8.250 nan 0.000 0.444 256 E N 0.642 120.743 120.200 -0.165 0.000 2.051 256 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 256 E C 2.017 178.543 176.600 -0.123 0.000 0.991 256 E CA 1.092 57.417 56.400 -0.125 0.000 0.799 256 E CB -0.020 29.606 29.700 -0.123 0.000 0.748 256 E HN 0.250 nan 8.360 nan 0.000 0.449 257 M N 0.708 120.190 119.600 -0.196 0.000 2.065 257 M HA -0.202 4.277 4.480 -0.000 0.000 0.259 257 M C 2.206 178.448 176.300 -0.097 0.000 1.069 257 M CA 1.580 56.784 55.300 -0.161 0.000 1.110 257 M CB -0.128 32.318 32.600 -0.257 0.000 1.328 257 M HN 0.054 nan 8.290 nan 0.000 0.405 258 V N 0.814 120.649 119.914 -0.131 0.000 2.332 258 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 258 V C 2.037 178.078 176.094 -0.089 0.000 1.055 258 V CA 2.404 64.622 62.300 -0.137 0.000 1.038 258 V CB -1.163 30.605 31.823 -0.091 0.000 0.651 258 V HN 0.535 nan 8.190 nan 0.000 0.450 259 D N 0.469 120.832 120.400 -0.062 0.000 2.117 259 D HA -0.073 4.566 4.640 -0.000 0.000 0.198 259 D C 2.215 178.510 176.300 -0.008 0.000 0.982 259 D CA 1.463 55.445 54.000 -0.030 0.000 0.828 259 D CB -0.484 40.300 40.800 -0.026 0.000 0.967 259 D HN 0.330 nan 8.370 nan 0.000 0.464 260 G N 0.579 109.377 108.800 -0.003 0.000 2.476 260 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 260 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 260 G C 1.792 176.711 174.900 0.032 0.000 1.164 260 G CA 0.869 45.989 45.100 0.033 0.000 0.768 260 G HN 0.358 nan 8.290 nan 0.000 0.560 261 L N 0.710 121.931 121.223 -0.002 0.000 2.013 261 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 261 L C 3.094 179.971 176.870 0.011 0.000 1.073 261 L CA 2.147 56.959 54.840 -0.048 0.000 0.753 261 L CB -0.295 41.676 42.059 -0.146 0.000 0.890 261 L HN 0.403 nan 8.230 nan 0.000 0.432 262 R N -0.019 120.486 120.500 0.008 0.000 2.148 262 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 262 R C 2.001 178.378 176.300 0.129 0.000 1.088 262 R CA 1.255 57.390 56.100 0.058 0.000 0.985 262 R CB -0.555 29.747 30.300 0.002 0.000 0.880 262 R HN 0.260 nan 8.270 nan 0.000 0.451 263 I N 1.231 121.856 120.570 0.091 0.000 2.193 263 I HA -0.177 3.993 4.170 -0.000 0.000 0.240 263 I C 1.862 178.052 176.117 0.122 0.000 1.084 263 I CA 1.667 63.026 61.300 0.097 0.000 1.365 263 I CB -0.413 37.623 38.000 0.058 0.000 1.064 263 I HN 0.227 nan 8.210 nan 0.000 0.410 264 T N 1.054 115.671 114.554 0.105 0.000 2.720 264 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 264 T C 1.709 176.472 174.700 0.106 0.000 1.037 264 T CA 1.679 63.843 62.100 0.106 0.000 1.144 264 T CB -0.543 68.354 68.868 0.048 0.000 0.864 264 T HN 0.264 nan 8.240 nan 0.000 0.444 265 F N 2.399 122.334 119.950 -0.026 0.000 2.075 265 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 265 F C 2.077 177.869 175.800 -0.015 0.000 1.113 265 F CA 1.402 59.375 58.000 -0.046 0.000 1.218 265 F CB -0.424 38.551 39.000 -0.041 0.000 0.984 265 F HN 0.013 nan 8.300 nan 0.000 0.472 266 D N -0.723 119.764 120.400 0.145 0.000 2.149 266 D HA -0.282 4.358 4.640 -0.000 0.000 0.194 266 D C 1.941 178.246 176.300 0.009 0.000 1.001 266 D CA 1.835 55.888 54.000 0.088 0.000 0.849 266 D CB -0.599 40.309 40.800 0.180 0.000 0.939 266 D HN 0.457 nan 8.370 nan 0.000 0.449 267 Y N 1.170 121.413 120.300 -0.095 0.000 2.269 267 Y HA -0.079 4.471 4.550 -0.001 0.000 0.294 267 Y C 2.316 178.110 175.900 -0.176 0.000 1.120 267 Y CA 1.476 59.516 58.100 -0.101 0.000 1.159 267 Y CB -0.412 38.012 38.460 -0.060 0.000 1.024 267 Y HN -0.135 nan 8.280 nan 0.000 0.532 268 T N 1.653 115.973 114.554 -0.391 0.000 2.770 268 T HA -0.155 4.195 4.350 -0.000 0.000 0.263 268 T C 1.905 176.273 174.700 -0.553 0.000 1.039 268 T CA 1.264 63.057 62.100 -0.512 0.000 1.142 268 T CB -0.855 67.820 68.868 -0.321 0.000 0.868 268 T HN 0.351 nan 8.240 nan 0.000 0.435 269 L N 2.843 123.647 121.223 -0.700 0.000 1.997 269 L HA -0.145 4.195 4.340 -0.000 0.000 0.227 269 L C -0.790 175.706 176.870 -0.624 0.000 1.087 269 L CA 2.178 56.548 54.840 -0.782 0.000 0.797 269 L CB -1.172 40.197 42.059 -1.149 0.000 0.902 269 L HN 0.189 nan 8.230 nan 0.000 0.441 270 P HA -0.095 nan 4.420 nan 0.000 0.237 270 P C 1.655 178.642 177.300 -0.523 0.000 1.178 270 P CA 1.319 63.941 63.100 -0.797 0.000 0.766 270 P CB 0.093 31.242 31.700 -0.919 0.000 0.876 271 L N -1.453 119.499 121.223 -0.451 0.000 2.349 271 L HA 0.144 4.483 4.340 -0.000 0.000 0.200 271 L C 2.124 178.817 176.870 -0.295 0.000 1.064 271 L CA 0.684 55.310 54.840 -0.357 0.000 0.821 271 L CB -0.230 41.575 42.059 -0.423 0.000 1.027 271 L HN -0.222 nan 8.230 nan 0.000 0.476 272 V N -0.732 118.993 119.914 -0.314 0.000 3.398 272 V HA 0.211 4.331 4.120 -0.000 0.000 0.298 272 V C 1.102 177.056 176.094 -0.233 0.000 1.496 272 V CA 0.205 62.359 62.300 -0.243 0.000 1.044 272 V CB 1.136 32.827 31.823 -0.220 0.000 0.880 272 V HN 0.234 nan 8.190 nan 0.000 0.443 273 L N -0.008 121.055 121.223 -0.266 0.000 2.766 273 L HA 0.402 4.742 4.340 -0.000 0.000 0.242 273 L C 0.280 177.037 176.870 -0.188 0.000 1.136 273 L CA 0.232 54.942 54.840 -0.216 0.000 0.933 273 L CB 0.529 42.474 42.059 -0.191 0.000 1.241 273 L HN 0.153 nan 8.230 nan 0.000 0.522 274 L N -0.711 120.391 121.223 -0.202 0.000 2.379 274 L HA 0.339 4.679 4.340 -0.000 0.000 0.269 274 L C -0.586 176.213 176.870 -0.118 0.000 1.084 274 L CA -0.639 54.145 54.840 -0.092 0.000 0.802 274 L CB 1.040 43.047 42.059 -0.085 0.000 1.175 274 L HN -0.094 nan 8.230 nan 0.000 0.448 275 Y N 1.583 121.952 120.300 0.115 0.000 2.335 275 Y HA 0.212 4.762 4.550 -0.000 0.000 0.323 275 Y C -1.407 174.571 175.900 0.130 0.000 1.224 275 Y CA -1.695 56.485 58.100 0.133 0.000 1.241 275 Y CB 0.534 39.107 38.460 0.190 0.000 1.235 275 Y HN 0.416 nan 8.280 nan 0.000 0.492 276 P HA -0.242 nan 4.420 nan 0.000 0.217 276 P C 0.878 178.210 177.300 0.053 0.000 1.151 276 P CA 1.914 65.070 63.100 0.093 0.000 0.849 276 P CB -0.013 31.690 31.700 0.004 0.000 0.787 277 Y N -0.222 120.162 120.300 0.139 0.000 2.293 277 Y HA -0.102 4.448 4.550 -0.000 0.000 0.291 277 Y C 2.091 178.077 175.900 0.144 0.000 1.137 277 Y CA 1.134 59.304 58.100 0.116 0.000 1.202 277 Y CB -0.884 37.631 38.460 0.092 0.000 0.990 277 Y HN 0.073 nan 8.280 nan 0.000 0.537 278 E N -0.105 120.302 120.200 0.346 0.000 2.511 278 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 278 E C 1.771 178.517 176.600 0.243 0.000 1.066 278 E CA 0.027 56.613 56.400 0.310 0.000 0.871 278 E CB 0.057 29.983 29.700 0.376 0.000 0.863 278 E HN 0.487 nan 8.360 nan 0.000 0.520 279 Q N 0.121 120.029 119.800 0.180 0.000 2.046 279 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 279 Q C 2.259 178.362 176.000 0.171 0.000 0.975 279 Q CA 1.356 57.245 55.803 0.144 0.000 0.836 279 Q CB -0.384 28.398 28.738 0.074 0.000 0.896 279 Q HN 0.291 nan 8.270 nan 0.000 0.428 280 A N 1.004 123.905 122.820 0.136 0.000 1.933 280 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 280 A C 2.110 179.769 177.584 0.125 0.000 1.175 280 A CA 1.806 53.912 52.037 0.114 0.000 0.628 280 A CB -0.575 18.479 19.000 0.090 0.000 0.814 280 A HN 0.449 nan 8.150 nan 0.000 0.444 281 Q N -1.842 118.052 119.800 0.157 0.000 2.050 281 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 281 Q C 1.959 178.054 176.000 0.158 0.000 0.980 281 Q CA 2.075 57.964 55.803 0.144 0.000 0.840 281 Q CB -0.382 28.458 28.738 0.171 0.000 0.898 281 Q HN 0.749 nan 8.270 nan 0.000 0.424 282 Y N 1.089 121.460 120.300 0.119 0.000 2.097 282 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 282 Y C 2.057 178.003 175.900 0.077 0.000 1.152 282 Y CA 2.098 60.273 58.100 0.126 0.000 1.136 282 Y CB -0.056 38.466 38.460 0.103 0.000 0.975 282 Y HN 0.007 nan 8.280 nan 0.000 0.498 283 K N 0.169 120.646 120.400 0.129 0.000 2.020 283 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 283 K C 2.147 178.713 176.600 -0.056 0.000 1.050 283 K CA 2.264 58.566 56.287 0.025 0.000 0.929 283 K CB -0.218 32.335 32.500 0.087 0.000 0.714 283 K HN 0.323 nan 8.250 nan 0.000 0.443 284 K N 0.331 120.721 120.400 -0.017 0.000 2.097 284 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 284 K C 2.103 178.664 176.600 -0.064 0.000 1.049 284 K CA 1.031 57.302 56.287 -0.026 0.000 0.933 284 K CB -0.055 32.446 32.500 0.001 0.000 0.717 284 K HN -0.039 nan 8.250 nan 0.000 0.442 285 V N 1.399 121.256 119.914 -0.094 0.000 2.307 285 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 285 V C 2.500 178.505 176.094 -0.148 0.000 1.045 285 V CA 2.386 64.617 62.300 -0.115 0.000 1.024 285 V CB -0.562 31.191 31.823 -0.116 0.000 0.651 285 V HN 0.564 nan 8.190 nan 0.000 0.449 286 T N -3.252 111.146 114.554 -0.260 0.000 2.995 286 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 286 T C 1.969 176.589 174.700 -0.134 0.000 1.091 286 T CA 1.443 63.400 62.100 -0.239 0.000 1.128 286 T CB -0.257 68.355 68.868 -0.426 0.000 0.891 286 T HN 0.361 nan 8.240 nan 0.000 0.492 287 S N 0.497 116.129 115.700 -0.112 0.000 2.402 287 S HA 0.095 4.564 4.470 -0.000 0.000 0.229 287 S C 1.202 175.775 174.600 -0.044 0.000 1.021 287 S CA 0.358 58.521 58.200 -0.061 0.000 0.974 287 S CB -0.381 62.792 63.200 -0.045 0.000 0.800 287 S HN 0.554 nan 8.310 nan 0.000 0.484 441 F N 1.988 121.918 119.950 -0.033 0.000 2.708 441 F HA 0.255 4.782 4.527 -0.000 0.000 0.300 441 F C -0.392 175.394 175.800 -0.024 0.000 1.118 441 F CA -0.181 57.804 58.000 -0.025 0.000 1.307 441 F CB 0.758 39.747 39.000 -0.019 0.000 0.986 441 F HN -0.163 nan 8.300 nan 0.000 0.522 442 D N 0.219 120.663 120.400 0.074 0.000 2.835 442 D HA -0.151 4.489 4.640 -0.000 0.000 0.230 442 D C 0.368 176.698 176.300 0.050 0.000 1.130 442 D CA 0.476 54.501 54.000 0.042 0.000 0.738 442 D CB -0.859 39.965 40.800 0.040 0.000 1.090 442 D HN 0.267 nan 8.370 nan 0.000 0.433 443 Q N -0.348 119.488 119.800 0.060 0.000 2.179 443 Q HA 0.505 4.845 4.340 -0.000 0.000 0.174 443 Q C -1.908 174.103 176.000 0.019 0.000 1.044 443 Q CA -0.890 54.943 55.803 0.051 0.000 1.105 443 Q CB -0.139 28.646 28.738 0.079 0.000 1.213 443 Q HN 0.150 nan 8.270 nan 0.000 0.574 444 P HA 0.274 nan 4.420 nan 0.000 0.287 444 P C -2.471 174.837 177.300 0.012 0.000 1.307 444 P CA -1.373 61.728 63.100 0.002 0.000 0.777 444 P CB 0.015 31.717 31.700 0.003 0.000 0.883 445 P HA 0.088 nan 4.420 nan 0.000 0.263 445 P C -2.429 174.924 177.300 0.088 0.000 1.175 445 P CA -0.621 62.484 63.100 0.009 0.000 0.761 445 P CB -0.894 30.808 31.700 0.003 0.000 0.794 446 P HA 0.181 nan 4.420 nan 0.000 0.275 446 P C -1.938 175.556 177.300 0.323 0.000 1.227 446 P CA -1.727 61.511 63.100 0.231 0.000 0.781 446 P CB -0.317 31.545 31.700 0.270 0.000 0.906 447 P HA -0.210 nan 4.420 nan 0.000 0.218 447 P C 1.283 178.948 177.300 0.608 0.000 1.150 447 P CA 1.756 65.126 63.100 0.450 0.000 0.841 447 P CB -0.238 31.559 31.700 0.163 0.000 0.784 448 S N -2.344 113.648 115.700 0.487 0.000 2.399 448 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 448 S C 1.401 176.032 174.600 0.052 0.000 1.022 448 S CA 1.136 59.484 58.200 0.246 0.000 0.983 448 S CB -0.957 62.307 63.200 0.107 0.000 0.803 448 S HN 0.286 nan 8.310 nan 0.000 0.480 449 Y N 0.142 120.535 120.300 0.154 0.000 2.490 449 Y HA 0.347 4.896 4.550 -0.001 0.000 0.281 449 Y C 1.555 177.497 175.900 0.069 0.000 1.174 449 Y CA 0.051 58.203 58.100 0.088 0.000 1.295 449 Y CB -0.070 38.428 38.460 0.063 0.000 1.062 449 Y HN 0.231 nan 8.280 nan 0.000 0.522 450 I N -2.749 117.963 120.570 0.237 0.000 3.565 450 I HA -0.006 4.164 4.170 -0.000 0.000 0.287 450 I C -0.145 175.932 176.117 -0.068 0.000 1.193 450 I CA 0.017 61.356 61.300 0.065 0.000 1.402 450 I CB 0.253 38.275 38.000 0.037 0.000 1.284 450 I HN -0.174 nan 8.210 nan 0.000 0.454 451 Y N 0.848 121.203 120.300 0.091 0.000 2.374 451 Y HA 0.595 5.144 4.550 -0.000 0.000 0.322 451 Y C 0.893 176.793 175.900 -0.001 0.000 1.275 451 Y CA -0.309 57.828 58.100 0.061 0.000 1.307 451 Y CB 0.803 39.365 38.460 0.170 0.000 1.282 451 Y HN -0.089 nan 8.280 nan 0.000 0.509 452 G N -0.414 108.503 108.800 0.195 0.000 3.212 452 G HA2 0.454 4.414 3.960 -0.000 0.000 0.188 452 G HA3 0.454 4.414 3.960 -0.000 0.000 0.188 452 G C 0.541 175.462 174.900 0.036 0.000 1.254 452 G CA -0.292 44.837 45.100 0.048 0.000 0.957 452 G HN 0.719 nan 8.290 nan 0.000 0.596 453 A N -1.028 121.742 122.820 -0.082 0.000 1.972 453 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 453 A C 2.282 179.953 177.584 0.145 0.000 1.169 453 A CA 2.268 54.193 52.037 -0.185 0.000 0.635 453 A CB -0.513 18.040 19.000 -0.745 0.000 0.810 453 A HN 0.492 nan 8.150 nan 0.000 0.446 454 Q N -0.628 119.314 119.800 0.237 0.000 2.050 454 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 454 Q C 1.842 177.972 176.000 0.217 0.000 0.980 454 Q CA 2.318 58.324 55.803 0.339 0.000 0.840 454 Q CB -0.461 28.390 28.738 0.188 0.000 0.898 454 Q HN 0.874 nan 8.270 nan 0.000 0.424 455 H N -1.011 118.248 119.070 0.314 0.000 2.415 455 H HA 0.029 4.584 4.556 -0.001 0.000 0.297 455 H C 1.572 177.111 175.328 0.352 0.000 1.048 455 H CA 0.667 56.926 56.048 0.352 0.000 1.365 455 H CB -0.126 29.899 29.762 0.438 0.000 1.421 455 H HN 0.098 nan 8.280 nan 0.000 0.533 456 L N 0.549 121.921 121.223 0.250 0.000 2.081 456 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 456 L C 1.990 179.091 176.870 0.384 0.000 1.080 456 L CA 1.368 56.279 54.840 0.118 0.000 0.754 456 L CB -0.699 41.360 42.059 0.000 0.000 0.893 456 L HN 0.293 nan 8.230 nan 0.000 0.433 457 L N -0.490 120.967 121.223 0.391 0.000 2.093 457 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 457 L C 2.663 179.751 176.870 0.362 0.000 1.085 457 L CA 1.470 56.560 54.840 0.418 0.000 0.755 457 L CB -0.696 41.562 42.059 0.332 0.000 0.904 457 L HN 0.264 nan 8.230 nan 0.000 0.435 458 R N -0.648 120.013 120.500 0.269 0.000 2.103 458 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 458 R C 2.179 178.560 176.300 0.134 0.000 1.142 458 R CA 1.691 57.893 56.100 0.169 0.000 0.960 458 R CB -1.225 29.145 30.300 0.118 0.000 0.858 458 R HN 0.341 nan 8.270 nan 0.000 0.439 459 L N 0.713 122.027 121.223 0.152 0.000 2.081 459 L HA -0.165 4.174 4.340 -0.000 0.000 0.212 459 L C 1.890 178.674 176.870 -0.145 0.000 1.080 459 L CA 1.681 56.514 54.840 -0.011 0.000 0.754 459 L CB -0.505 41.545 42.059 -0.015 0.000 0.893 459 L HN -0.005 nan 8.230 nan 0.000 0.433 460 F N -1.829 118.113 119.950 -0.013 0.000 2.451 460 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 460 F C 2.212 177.979 175.800 -0.054 0.000 1.101 460 F CA 0.929 58.887 58.000 -0.069 0.000 1.436 460 F CB -0.564 38.421 39.000 -0.024 0.000 1.074 460 F HN -0.077 nan 8.300 nan 0.000 0.553 461 V N -0.476 119.503 119.914 0.107 0.000 2.407 461 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 461 V C 2.307 178.398 176.094 -0.006 0.000 1.041 461 V CA 1.453 63.782 62.300 0.050 0.000 1.040 461 V CB -0.269 31.580 31.823 0.044 0.000 0.671 461 V HN 0.153 nan 8.190 nan 0.000 0.455 462 K N -0.471 119.904 120.400 -0.042 0.000 2.305 462 K HA 0.087 4.407 4.320 -0.000 0.000 0.199 462 K C 1.994 178.543 176.600 -0.085 0.000 1.047 462 K CA 0.485 56.732 56.287 -0.067 0.000 0.976 462 K CB -0.300 32.146 32.500 -0.089 0.000 0.765 462 K HN 0.255 nan 8.250 nan 0.000 0.474 463 L N 2.078 123.218 121.223 -0.140 0.000 2.013 463 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 463 L C -0.936 175.873 176.870 -0.102 0.000 1.073 463 L CA 2.172 56.898 54.840 -0.192 0.000 0.753 463 L CB -1.115 40.699 42.059 -0.409 0.000 0.890 463 L HN 0.105 nan 8.230 nan 0.000 0.432 464 P HA -0.259 nan 4.420 nan 0.000 0.215 464 P C 1.421 178.723 177.300 0.003 0.000 1.157 464 P CA 1.712 64.803 63.100 -0.016 0.000 0.874 464 P CB -0.130 31.572 31.700 0.003 0.000 0.790 465 E N 0.187 120.384 120.200 -0.005 0.000 2.049 465 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 465 E C 2.130 178.741 176.600 0.018 0.000 1.007 465 E CA 1.457 57.859 56.400 0.004 0.000 0.809 465 E CB -0.468 29.225 29.700 -0.011 0.000 0.749 465 E HN 0.203 nan 8.360 nan 0.000 0.450 466 I N 0.800 121.375 120.570 0.009 0.000 2.226 466 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 466 I C 2.580 178.753 176.117 0.094 0.000 1.100 466 I CA 0.822 62.144 61.300 0.037 0.000 1.374 466 I CB -0.282 37.727 38.000 0.016 0.000 1.057 466 I HN 0.136 nan 8.210 nan 0.000 0.413 467 L N 0.653 121.934 121.223 0.098 0.000 2.275 467 L HA -0.085 4.255 4.340 -0.000 0.000 0.215 467 L C 2.608 179.611 176.870 0.222 0.000 1.119 467 L CA 1.129 56.087 54.840 0.197 0.000 0.790 467 L CB -0.926 41.163 42.059 0.051 0.000 0.919 467 L HN 0.317 nan 8.230 nan 0.000 0.443 468 G N 0.046 108.921 108.800 0.125 0.000 2.408 468 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 468 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 468 G C 1.693 176.657 174.900 0.106 0.000 1.150 468 G CA 0.346 45.512 45.100 0.109 0.000 0.776 468 G HN 0.311 nan 8.290 nan 0.000 0.542 469 K N -0.230 120.225 120.400 0.092 0.000 2.217 469 K HA 0.130 4.449 4.320 -0.000 0.000 0.202 469 K C 0.742 177.373 176.600 0.052 0.000 1.051 469 K CA 0.347 56.672 56.287 0.063 0.000 0.952 469 K CB -0.021 32.509 32.500 0.050 0.000 0.736 469 K HN 0.394 nan 8.250 nan 0.000 0.453 470 M N 1.281 120.928 119.600 0.079 0.000 2.113 470 M HA 0.165 4.645 4.480 -0.000 0.000 0.352 470 M C -0.348 175.944 176.300 -0.014 0.000 1.170 470 M CA -0.584 54.705 55.300 -0.018 0.000 1.053 470 M CB 1.552 34.102 32.600 -0.084 0.000 1.601 470 M HN -0.180 nan 8.290 nan 0.000 0.459 471 S N 2.735 118.397 115.700 -0.064 0.000 2.423 471 S HA 0.415 4.885 4.470 -0.000 0.000 0.302 471 S C -0.583 173.983 174.600 -0.056 0.000 1.143 471 S CA -0.600 57.599 58.200 -0.001 0.000 1.080 471 S CB -0.679 62.522 63.200 0.002 0.000 1.081 471 S HN 0.481 nan 8.310 nan 0.000 0.522 472 F N 2.790 122.753 119.950 0.022 0.000 2.389 472 F HA 0.362 4.889 4.527 -0.000 0.000 0.337 472 F C 1.496 177.307 175.800 0.019 0.000 1.112 472 F CA -0.298 57.715 58.000 0.022 0.000 1.192 472 F CB 1.050 40.070 39.000 0.033 0.000 1.185 472 F HN 0.721 nan 8.300 nan 0.000 0.552 473 S N 1.919 117.734 115.700 0.190 0.000 2.585 473 S HA 0.098 4.567 4.470 -0.000 0.000 0.273 473 S C 1.005 175.687 174.600 0.137 0.000 1.339 473 S CA -0.802 57.472 58.200 0.124 0.000 1.028 473 S CB 1.024 64.271 63.200 0.079 0.000 0.906 473 S HN 0.655 nan 8.310 nan 0.000 0.528 474 E N 2.157 122.411 120.200 0.090 0.000 2.049 474 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 474 E C 1.900 178.539 176.600 0.065 0.000 1.007 474 E CA 1.620 58.063 56.400 0.072 0.000 0.809 474 E CB -0.363 29.368 29.700 0.052 0.000 0.749 474 E HN 0.741 nan 8.360 nan 0.000 0.450 475 K N 0.462 120.898 120.400 0.060 0.000 2.057 475 K HA -0.078 4.241 4.320 -0.000 0.000 0.207 475 K C 1.974 178.608 176.600 0.057 0.000 1.049 475 K CA 0.985 57.303 56.287 0.051 0.000 0.931 475 K CB -0.138 32.388 32.500 0.044 0.000 0.714 475 K HN 0.141 nan 8.250 nan 0.000 0.440 476 N N 0.865 119.615 118.700 0.084 0.000 2.270 476 N HA -0.117 4.623 4.740 -0.000 0.000 0.181 476 N C 1.855 177.407 175.510 0.070 0.000 1.016 476 N CA 0.585 53.696 53.050 0.102 0.000 0.870 476 N CB 0.012 38.599 38.487 0.167 0.000 0.979 476 N HN 0.040 nan 8.380 nan 0.000 0.431 477 L N 2.246 123.507 121.223 0.063 0.000 2.027 477 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 477 L C 2.098 178.922 176.870 -0.076 0.000 1.074 477 L CA 1.725 56.510 54.840 -0.091 0.000 0.745 477 L CB -0.400 41.632 42.059 -0.044 0.000 0.898 477 L HN -0.082 nan 8.230 nan 0.000 0.433 478 K N -0.596 119.797 120.400 -0.010 0.000 2.032 478 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 478 K C 2.062 178.663 176.600 0.002 0.000 1.048 478 K CA 1.496 57.785 56.287 0.004 0.000 0.927 478 K CB -0.419 32.094 32.500 0.022 0.000 0.712 478 K HN 0.507 nan 8.250 nan 0.000 0.441 479 A N 1.202 124.030 122.820 0.014 0.000 1.933 479 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 479 A C 2.077 179.691 177.584 0.050 0.000 1.175 479 A CA 1.254 53.324 52.037 0.054 0.000 0.628 479 A CB -0.459 18.579 19.000 0.065 0.000 0.814 479 A HN 0.277 nan 8.150 nan 0.000 0.444 480 L N -0.417 120.746 121.223 -0.100 0.000 2.044 480 L HA -0.036 4.303 4.340 -0.000 0.000 0.205 480 L C 2.278 178.848 176.870 -0.500 0.000 1.075 480 L CA 1.578 56.216 54.840 -0.337 0.000 0.747 480 L CB -0.399 41.428 42.059 -0.387 0.000 0.903 480 L HN 0.377 nan 8.230 nan 0.000 0.435 481 L N -0.490 120.614 121.223 -0.198 0.000 2.083 481 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 481 L C 2.598 179.508 176.870 0.066 0.000 1.083 481 L CA 1.459 56.322 54.840 0.040 0.000 0.752 481 L CB -0.677 41.438 42.059 0.093 0.000 0.899 481 L HN 0.244 nan 8.230 nan 0.000 0.433 482 K N -0.757 119.651 120.400 0.013 0.000 2.103 482 K HA -0.206 4.113 4.320 -0.000 0.000 0.207 482 K C 2.016 178.615 176.600 -0.002 0.000 1.048 482 K CA 1.574 57.870 56.287 0.015 0.000 0.930 482 K CB -0.286 32.203 32.500 -0.018 0.000 0.716 482 K HN 0.377 nan 8.250 nan 0.000 0.444 483 H N -0.884 118.148 119.070 -0.063 0.000 2.491 483 H HA -0.057 4.498 4.556 -0.000 0.000 0.290 483 H C 1.532 176.899 175.328 0.064 0.000 1.050 483 H CA 1.271 57.303 56.048 -0.028 0.000 1.309 483 H CB 0.092 29.744 29.762 -0.184 0.000 1.392 483 H HN 0.095 nan 8.280 nan 0.000 0.554 484 F N 0.376 120.486 119.950 0.267 0.000 2.163 484 F HA -0.081 4.446 4.527 -0.001 0.000 0.297 484 F C 1.956 177.893 175.800 0.228 0.000 1.094 484 F CA 0.807 58.992 58.000 0.309 0.000 1.290 484 F CB -0.659 38.546 39.000 0.341 0.000 1.017 484 F HN 0.098 nan 8.300 nan 0.000 0.483 485 D N 0.460 121.062 120.400 0.337 0.000 2.092 485 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 485 D C 2.494 178.911 176.300 0.196 0.000 0.994 485 D CA 1.228 55.350 54.000 0.203 0.000 0.828 485 D CB -0.563 40.322 40.800 0.141 0.000 0.963 485 D HN 0.145 nan 8.370 nan 0.000 0.450 486 L N -0.488 120.873 121.223 0.231 0.000 2.012 486 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 486 L C 2.291 179.399 176.870 0.396 0.000 1.073 486 L CA 0.936 55.959 54.840 0.305 0.000 0.748 486 L CB -0.450 41.820 42.059 0.352 0.000 0.891 486 L HN 0.056 nan 8.230 nan 0.000 0.431 487 F N 0.508 120.537 119.950 0.132 0.000 2.171 487 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 487 F C 2.188 177.991 175.800 0.006 0.000 1.090 487 F CA 1.411 59.311 58.000 -0.167 0.000 1.293 487 F CB -0.129 38.678 39.000 -0.322 0.000 1.013 487 F HN -0.119 nan 8.300 nan 0.000 0.486 488 L N -0.239 120.962 121.223 -0.037 0.000 2.093 488 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 488 L C 2.683 179.504 176.870 -0.082 0.000 1.085 488 L CA 1.034 55.750 54.840 -0.207 0.000 0.755 488 L CB -0.555 41.398 42.059 -0.176 0.000 0.904 488 L HN 0.006 nan 8.230 nan 0.000 0.435 489 R N -0.601 119.927 120.500 0.047 0.000 2.073 489 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 489 R C 2.315 178.700 176.300 0.143 0.000 1.134 489 R CA 1.817 57.968 56.100 0.084 0.000 0.952 489 R CB -0.683 29.693 30.300 0.127 0.000 0.850 489 R HN 0.238 nan 8.270 nan 0.000 0.433 490 F N 1.540 121.553 119.950 0.105 0.000 2.126 490 F HA -0.229 4.297 4.527 -0.001 0.000 0.299 490 F C 1.969 177.900 175.800 0.218 0.000 1.096 490 F CA 1.299 59.447 58.000 0.246 0.000 1.255 490 F CB -0.269 38.953 39.000 0.371 0.000 0.997 490 F HN -0.091 nan 8.300 nan 0.000 0.479 491 L N 0.362 121.487 121.223 -0.164 0.000 2.093 491 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 491 L C 2.574 179.484 176.870 0.068 0.000 1.085 491 L CA 1.834 56.559 54.840 -0.193 0.000 0.755 491 L CB -1.443 40.402 42.059 -0.357 0.000 0.904 491 L HN 0.258 nan 8.230 nan 0.000 0.435 492 A N -1.369 121.454 122.820 0.004 0.000 1.897 492 A HA -0.197 4.122 4.320 -0.000 0.000 0.215 492 A C 2.297 179.875 177.584 -0.010 0.000 1.181 492 A CA 1.341 53.382 52.037 0.008 0.000 0.620 492 A CB -0.514 18.455 19.000 -0.052 0.000 0.821 492 A HN 0.467 nan 8.150 nan 0.000 0.443 493 E N -1.476 118.674 120.200 -0.085 0.000 2.153 493 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 493 E C 0.127 176.410 176.600 -0.527 0.000 0.988 493 E CA 1.119 57.337 56.400 -0.304 0.000 0.811 493 E CB -0.097 29.389 29.700 -0.356 0.000 0.746 493 E HN 0.768 nan 8.360 nan 0.000 0.466 494 Y N -0.699 119.528 120.300 -0.121 0.000 2.734 494 Y HA 0.113 4.662 4.550 -0.001 0.000 0.278 494 Y C 1.308 177.159 175.900 -0.081 0.000 1.108 494 Y CA -0.336 57.631 58.100 -0.223 0.000 1.211 494 Y CB -0.035 38.100 38.460 -0.542 0.000 1.182 494 Y HN 0.187 nan 8.280 nan 0.000 0.547 495 H N 0.434 119.574 119.070 0.117 0.000 2.387 495 H HA -0.169 4.387 4.556 -0.001 0.000 0.299 495 H C 0.670 176.171 175.328 0.290 0.000 1.099 495 H CA 2.210 58.445 56.048 0.311 0.000 1.315 495 H CB 0.282 30.126 29.762 0.136 0.000 1.380 495 H HN 0.335 nan 8.280 nan 0.000 0.513 496 D N 0.543 120.870 120.400 -0.121 0.000 2.144 496 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 496 D C 1.856 178.064 176.300 -0.152 0.000 0.984 496 D CA 1.084 54.974 54.000 -0.183 0.000 0.834 496 D CB -0.231 40.538 40.800 -0.052 0.000 0.955 496 D HN 0.525 nan 8.370 nan 0.000 0.465 497 D N -0.575 119.711 120.400 -0.189 0.000 2.137 497 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 497 D C 1.872 177.994 176.300 -0.296 0.000 0.970 497 D CA 0.488 54.318 54.000 -0.283 0.000 0.837 497 D CB -0.262 40.278 40.800 -0.433 0.000 0.981 497 D HN 0.215 nan 8.370 nan 0.000 0.475 498 F N -0.019 119.816 119.950 -0.191 0.000 2.325 498 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 498 F C 0.957 176.372 175.800 -0.643 0.000 1.090 498 F CA 0.417 58.155 58.000 -0.436 0.000 1.392 498 F CB -0.277 38.369 39.000 -0.591 0.000 1.053 498 F HN -0.177 nan 8.300 nan 0.000 0.521 499 F N 1.641 121.601 119.950 0.017 0.000 2.449 499 F HA 0.355 4.882 4.527 -0.001 0.000 0.329 499 F C -2.307 173.463 175.800 -0.050 0.000 1.245 499 F CA -2.743 55.253 58.000 -0.007 0.000 1.193 499 F CB -0.339 38.645 39.000 -0.026 0.000 1.425 499 F HN -0.257 nan 8.300 nan 0.000 0.544 500 P HA 0.125 nan 4.420 nan 0.000 0.279 500 P C 0.456 177.837 177.300 0.136 0.000 1.239 500 P CA -0.146 62.995 63.100 0.069 0.000 0.789 500 P CB 1.409 33.121 31.700 0.020 0.000 0.933 501 E N 1.163 121.433 120.200 0.117 0.000 2.153 501 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 501 E C 1.632 178.294 176.600 0.103 0.000 0.988 501 E CA 1.566 58.031 56.400 0.108 0.000 0.811 501 E CB -0.499 29.252 29.700 0.086 0.000 0.746 501 E HN 0.583 nan 8.360 nan 0.000 0.466 502 S N 0.799 116.540 115.700 0.069 0.000 2.595 502 S HA 0.064 4.533 4.470 -0.000 0.000 0.235 502 S C 1.986 176.601 174.600 0.024 0.000 0.974 502 S CA 0.629 58.854 58.200 0.043 0.000 0.942 502 S CB -0.094 63.120 63.200 0.023 0.000 0.766 502 S HN 0.259 nan 8.310 nan 0.000 0.536 503 A N -0.049 122.787 122.820 0.026 0.000 2.121 503 A HA 0.212 4.532 4.320 -0.000 0.000 0.218 503 A C 0.369 177.798 177.584 -0.259 0.000 1.154 503 A CA 0.448 52.414 52.037 -0.118 0.000 0.679 503 A CB -0.457 18.438 19.000 -0.175 0.000 0.795 503 A HN 0.616 nan 8.150 nan 0.000 0.458 504 Y N -2.134 118.098 120.300 -0.114 0.000 2.457 504 Y HA 0.586 5.136 4.550 -0.001 0.000 0.333 504 Y C 0.235 176.089 175.900 -0.076 0.000 1.119 504 Y CA -0.860 57.163 58.100 -0.128 0.000 1.143 504 Y CB 1.487 39.751 38.460 -0.326 0.000 1.230 504 Y HN -0.101 nan 8.280 nan 0.000 0.469 505 V N 0.277 120.254 119.914 0.105 0.000 3.160 505 V HA 0.668 4.787 4.120 -0.000 0.000 0.310 505 V C 0.195 176.331 176.094 0.069 0.000 1.181 505 V CA -0.406 61.932 62.300 0.064 0.000 1.047 505 V CB 1.787 33.629 31.823 0.032 0.000 1.068 505 V HN 0.908 nan 8.190 nan 0.000 0.441 506 A N 1.189 124.040 122.820 0.051 0.000 1.963 506 A HA 0.818 5.137 4.320 -0.000 0.000 0.211 506 A C 1.068 178.677 177.584 0.041 0.000 1.380 506 A CA 1.160 53.225 52.037 0.046 0.000 0.690 506 A CB -0.510 18.513 19.000 0.038 0.000 1.060 506 A HN 2.522 nan 8.150 nan 0.000 0.498 507 A N 0.000 122.840 122.820 0.033 0.000 2.254 507 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 507 A CA 0.000 52.054 52.037 0.029 0.000 0.836 507 A CB 0.000 19.018 19.000 0.029 0.000 0.831 507 A HN 0.000 nan 8.150 nan 0.000 0.486