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_A DATA FIRST_RESID 171 DATA SEQUENCE TITIEIPEVL KKQLEDDCYY INRRKRLVKL PCQTNIITIL ESYVKHFAIN DATA SEQUENCE AAFSAXXXXX XXXXXXXXXX XXXXXXAEKN 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 0.000 174.718 174.700 0.030 0.000 1.109 171 T CA 0.000 62.117 62.100 0.028 0.000 1.349 171 T CB 0.000 68.882 68.868 0.023 0.000 0.612 172 I N 2.851 123.440 120.570 0.032 0.000 2.441 172 I HA 0.464 4.615 4.170 -0.031 0.000 0.287 172 I C 0.905 177.042 176.117 0.033 0.000 1.049 172 I CA -0.176 61.143 61.300 0.032 0.000 1.381 172 I CB 1.421 39.439 38.000 0.030 0.000 1.409 172 I HN 0.940 nan 8.210 nan 0.000 0.523 173 T N 4.993 119.570 114.554 0.040 0.000 2.807 173 T HA 0.671 5.002 4.350 -0.031 0.000 0.279 173 T C -0.553 174.186 174.700 0.065 0.000 0.993 173 T CA -0.657 61.469 62.100 0.044 0.000 0.970 173 T CB 1.083 69.974 68.868 0.038 0.000 0.950 173 T HN 0.330 nan 8.240 nan 0.000 0.441 174 I N 2.906 123.519 120.570 0.072 0.000 2.405 174 I HA 0.280 4.431 4.170 -0.031 0.000 0.280 174 I C 0.513 176.684 176.117 0.090 0.000 1.027 174 I CA -0.724 60.641 61.300 0.108 0.000 1.161 174 I CB 1.273 39.354 38.000 0.135 0.000 1.300 174 I HN 0.648 nan 8.210 nan 0.000 0.463 175 E N 6.157 126.403 120.200 0.077 0.000 2.376 175 E HA 0.269 4.600 4.350 -0.031 0.000 0.266 175 E C -0.486 176.138 176.600 0.040 0.000 1.009 175 E CA 0.056 56.486 56.400 0.049 0.000 0.902 175 E CB 1.531 31.254 29.700 0.039 0.000 0.972 175 E HN 0.478 nan 8.360 nan 0.000 0.439 176 I N 5.633 126.214 120.570 0.018 0.000 2.336 176 I HA 0.176 4.327 4.170 -0.031 0.000 0.292 176 I C -2.104 173.993 176.117 -0.032 0.000 0.991 176 I CA -2.342 58.953 61.300 -0.010 0.000 1.227 176 I CB 1.272 39.269 38.000 -0.006 0.000 1.366 176 I HN 0.192 nan 8.210 nan 0.000 0.466 177 P HA -0.025 nan 4.420 nan 0.000 0.262 177 P C 0.280 177.528 177.300 -0.086 0.000 1.182 177 P CA 0.275 63.337 63.100 -0.063 0.000 0.761 177 P CB 0.523 32.178 31.700 -0.075 0.000 0.795 178 E N 1.510 121.662 120.200 -0.081 0.000 2.209 178 E HA -0.149 4.183 4.350 -0.031 0.000 0.196 178 E C 1.603 178.119 176.600 -0.139 0.000 0.993 178 E CA 0.846 57.190 56.400 -0.093 0.000 0.819 178 E CB -0.160 29.495 29.700 -0.075 0.000 0.745 178 E HN 0.204 nan 8.360 nan 0.000 0.477 179 V N 0.784 120.595 119.914 -0.171 0.000 2.392 179 V HA -0.273 3.828 4.120 -0.031 0.000 0.249 179 V C 2.094 177.983 176.094 -0.341 0.000 1.059 179 V CA 1.548 63.683 62.300 -0.274 0.000 1.051 179 V CB -0.415 31.235 31.823 -0.288 0.000 0.658 179 V HN 0.315 nan 8.190 nan 0.000 0.455 180 L N -1.143 119.930 121.223 -0.250 0.000 2.307 180 L HA -0.002 4.319 4.340 -0.031 0.000 0.211 180 L C 2.508 179.274 176.870 -0.173 0.000 1.099 180 L CA 0.901 55.594 54.840 -0.245 0.000 0.816 180 L CB -0.523 41.430 42.059 -0.177 0.000 0.952 180 L HN 0.212 nan 8.230 nan 0.000 0.455 181 K N 0.803 121.126 120.400 -0.127 0.000 2.032 181 K HA -0.199 4.103 4.320 -0.031 0.000 0.209 181 K C 2.114 178.657 176.600 -0.094 0.000 1.048 181 K CA 1.556 57.792 56.287 -0.084 0.000 0.927 181 K CB -0.023 32.437 32.500 -0.067 0.000 0.712 181 K HN 0.236 nan 8.250 nan 0.000 0.441 182 K N 0.611 120.934 120.400 -0.129 0.000 2.009 182 K HA -0.250 4.051 4.320 -0.031 0.000 0.210 182 K C 2.246 178.768 176.600 -0.129 0.000 1.049 182 K CA 1.695 57.902 56.287 -0.132 0.000 0.929 182 K CB -0.177 32.227 32.500 -0.160 0.000 0.714 182 K HN 0.022 nan 8.250 nan 0.000 0.440 183 Q N 1.468 121.160 119.800 -0.181 0.000 2.112 183 Q HA -0.151 4.171 4.340 -0.031 0.000 0.206 183 Q C 1.823 177.776 176.000 -0.079 0.000 0.987 183 Q CA 1.602 57.303 55.803 -0.169 0.000 0.858 183 Q CB -0.369 28.133 28.738 -0.393 0.000 0.905 183 Q HN 0.347 nan 8.270 nan 0.000 0.420 184 L N -0.151 121.033 121.223 -0.065 0.000 2.093 184 L HA -0.159 4.162 4.340 -0.031 0.000 0.208 184 L C 2.301 179.198 176.870 0.045 0.000 1.085 184 L CA 1.519 56.373 54.840 0.023 0.000 0.755 184 L CB -0.284 41.791 42.059 0.028 0.000 0.904 184 L HN 0.332 nan 8.230 nan 0.000 0.435 185 E N -0.302 119.894 120.200 -0.006 0.000 2.072 185 E HA -0.200 4.132 4.350 -0.031 0.000 0.191 185 E C 1.719 178.292 176.600 -0.046 0.000 0.985 185 E CA 1.093 57.482 56.400 -0.017 0.000 0.801 185 E CB -0.015 29.652 29.700 -0.055 0.000 0.750 185 E HN 0.439 nan 8.360 nan 0.000 0.452 186 D N 1.016 121.364 120.400 -0.087 0.000 2.106 186 D HA -0.198 4.423 4.640 -0.031 0.000 0.191 186 D C 1.706 177.967 176.300 -0.064 0.000 0.997 186 D CA 1.335 55.232 54.000 -0.170 0.000 0.834 186 D CB -0.452 40.297 40.800 -0.085 0.000 0.956 186 D HN 0.082 nan 8.370 nan 0.000 0.448 187 D N 0.160 120.635 120.400 0.126 0.000 2.126 187 D HA -0.185 4.437 4.640 -0.031 0.000 0.190 187 D C 2.249 178.652 176.300 0.172 0.000 1.001 187 D CA 1.254 55.409 54.000 0.259 0.000 0.841 187 D CB -0.554 40.420 40.800 0.290 0.000 0.949 187 D HN 0.217 nan 8.370 nan 0.000 0.446 188 C N -0.640 118.717 119.300 0.096 0.000 2.413 188 C HA -0.199 4.243 4.460 -0.031 0.000 0.278 188 C C 2.610 177.519 174.990 -0.136 0.000 1.224 188 C CA 1.283 60.267 59.018 -0.056 0.000 1.732 188 C CB -1.804 25.959 27.740 0.038 0.000 2.050 188 C HN 0.518 nan 8.230 nan 0.000 0.463 189 Y N -0.037 120.132 120.300 -0.218 0.000 2.139 189 Y HA -0.276 4.255 4.550 -0.031 0.000 0.282 189 Y C 2.237 177.977 175.900 -0.266 0.000 1.179 189 Y CA 2.590 60.526 58.100 -0.274 0.000 1.161 189 Y CB -0.755 37.494 38.460 -0.351 0.000 0.970 189 Y HN 0.522 nan 8.280 nan 0.000 0.511 190 Y N -0.592 119.651 120.300 -0.094 0.000 2.181 190 Y HA -0.250 4.282 4.550 -0.030 0.000 0.288 190 Y C 2.339 178.124 175.900 -0.192 0.000 1.146 190 Y CA 1.883 59.871 58.100 -0.186 0.000 1.164 190 Y CB -0.521 37.701 38.460 -0.397 0.000 0.982 190 Y HN 0.153 nan 8.280 nan 0.000 0.515 191 I N -0.464 120.084 120.570 -0.037 0.000 2.429 191 I HA -0.185 3.967 4.170 -0.031 0.000 0.247 191 I C 1.027 176.923 176.117 -0.370 0.000 1.099 191 I CA 1.212 62.452 61.300 -0.100 0.000 1.422 191 I CB -0.209 37.778 38.000 -0.021 0.000 1.112 191 I HN 0.223 nan 8.210 nan 0.000 0.430 192 N N -0.189 118.224 118.700 -0.479 0.000 2.203 192 N HA 0.123 4.844 4.740 -0.031 0.000 0.207 192 N C 1.245 176.459 175.510 -0.493 0.000 1.130 192 N CA -0.034 52.649 53.050 -0.612 0.000 0.861 192 N CB 0.312 38.576 38.487 -0.372 0.000 1.005 192 N HN 0.184 nan 8.380 nan 0.000 0.507 193 R N -0.253 119.960 120.500 -0.478 0.000 2.610 193 R HA 0.330 4.651 4.340 -0.031 0.000 0.171 193 R C 1.250 177.290 176.300 -0.433 0.000 0.892 193 R CA -0.208 55.599 56.100 -0.489 0.000 1.086 193 R CB 0.250 30.109 30.300 -0.735 0.000 1.320 193 R HN -0.040 nan 8.270 nan 0.000 0.582 194 R N 1.678 121.912 120.500 -0.444 0.000 2.323 194 R HA 0.095 4.417 4.340 -0.031 0.000 0.198 194 R C -0.380 175.840 176.300 -0.134 0.000 0.988 194 R CA 0.268 56.231 56.100 -0.228 0.000 1.041 194 R CB 0.055 30.293 30.300 -0.104 0.000 0.926 194 R HN 0.078 nan 8.270 nan 0.000 0.476 195 K N 1.283 121.555 120.400 -0.212 0.000 4.040 195 K HA -0.240 4.062 4.320 -0.031 0.000 0.279 195 K C -0.654 175.919 176.600 -0.045 0.000 0.890 195 K CA 0.855 57.031 56.287 -0.184 0.000 0.782 195 K CB -0.767 31.640 32.500 -0.154 0.000 1.613 195 K HN 0.276 nan 8.250 nan 0.000 0.440 196 R N 0.340 120.847 120.500 0.011 0.000 2.892 196 R HA 0.718 5.039 4.340 -0.031 0.000 0.265 196 R C -0.369 176.039 176.300 0.180 0.000 1.025 196 R CA -1.015 55.154 56.100 0.114 0.000 0.982 196 R CB 1.327 31.726 30.300 0.165 0.000 1.185 196 R HN 0.122 nan 8.270 nan 0.000 0.484 197 L N 0.905 122.242 121.223 0.189 0.000 2.422 197 L HA 0.445 4.766 4.340 -0.031 0.000 0.264 197 L C -0.612 176.305 176.870 0.078 0.000 0.984 197 L CA -1.293 53.656 54.840 0.182 0.000 0.819 197 L CB 2.363 44.509 42.059 0.144 0.000 1.330 197 L HN 0.287 nan 8.230 nan 0.000 0.410 198 V N 1.973 121.886 119.914 -0.002 0.000 2.599 198 V HA -0.016 4.085 4.120 -0.031 0.000 0.300 198 V C 0.599 176.638 176.094 -0.091 0.000 1.034 198 V CA -0.106 62.075 62.300 -0.199 0.000 1.115 198 V CB 0.619 32.388 31.823 -0.090 0.000 0.934 198 V HN 0.639 nan 8.190 nan 0.000 0.485 199 K N 5.108 125.438 120.400 -0.116 0.000 2.412 199 K HA 0.366 4.668 4.320 -0.031 0.000 0.281 199 K C -0.927 175.607 176.600 -0.111 0.000 1.027 199 K CA -0.185 56.054 56.287 -0.081 0.000 0.989 199 K CB 0.248 32.710 32.500 -0.064 0.000 0.935 199 K HN 0.571 nan 8.250 nan 0.000 0.475 200 L N 6.036 127.187 121.223 -0.119 0.000 2.362 200 L HA 0.500 4.822 4.340 -0.031 0.000 0.271 200 L C -1.888 174.912 176.870 -0.116 0.000 1.002 200 L CA -2.292 52.443 54.840 -0.176 0.000 0.818 200 L CB 1.671 43.552 42.059 -0.296 0.000 1.298 200 L HN 0.698 nan 8.230 nan 0.000 0.420 201 P HA 0.179 nan 4.420 nan 0.000 0.275 201 P C -0.774 176.475 177.300 -0.086 0.000 1.228 201 P CA -0.530 62.503 63.100 -0.111 0.000 0.786 201 P CB 0.734 32.404 31.700 -0.051 0.000 0.927 202 C N 2.194 121.440 119.300 -0.090 0.000 2.634 202 C HA 0.018 4.459 4.460 -0.031 0.000 0.418 202 C C 2.376 177.349 174.990 -0.029 0.000 1.373 202 C CA -0.123 58.860 59.018 -0.058 0.000 1.756 202 C CB -0.994 26.720 27.740 -0.043 0.000 2.589 202 C HN 0.675 nan 8.230 nan 0.000 0.602 203 Q N 0.763 120.549 119.800 -0.024 0.000 2.135 203 Q HA -0.150 4.172 4.340 -0.031 0.000 0.204 203 Q C 1.233 177.236 176.000 0.004 0.000 0.981 203 Q CA 1.523 57.321 55.803 -0.008 0.000 0.856 203 Q CB -0.010 28.723 28.738 -0.010 0.000 0.902 203 Q HN 0.866 nan 8.270 nan 0.000 0.425 204 T N 1.174 115.730 114.554 0.003 0.000 2.893 204 T HA 0.249 4.580 4.350 -0.031 0.000 0.324 204 T C -0.545 174.158 174.700 0.006 0.000 1.082 204 T CA -1.036 61.076 62.100 0.020 0.000 0.983 204 T CB 0.181 69.078 68.868 0.049 0.000 1.005 204 T HN 0.255 nan 8.240 nan 0.000 0.475 205 N N 4.589 123.288 118.700 -0.003 0.000 2.418 205 N HA 0.298 5.019 4.740 -0.031 0.000 0.283 205 N C 1.242 176.712 175.510 -0.067 0.000 1.267 205 N CA -0.857 52.177 53.050 -0.027 0.000 0.975 205 N CB 0.249 38.724 38.487 -0.019 0.000 1.167 205 N HN 0.469 nan 8.380 nan 0.000 0.581 206 I N -0.257 120.242 120.570 -0.119 0.000 2.315 206 I HA -0.167 3.985 4.170 -0.031 0.000 0.248 206 I C 1.705 177.728 176.117 -0.157 0.000 1.117 206 I CA 0.547 61.743 61.300 -0.174 0.000 1.404 206 I CB -0.177 37.625 38.000 -0.331 0.000 1.071 206 I HN 0.429 nan 8.210 nan 0.000 0.419 207 I N 1.013 121.443 120.570 -0.234 0.000 2.151 207 I HA -0.317 3.835 4.170 -0.031 0.000 0.243 207 I C 2.868 178.928 176.117 -0.094 0.000 1.080 207 I CA 2.488 63.639 61.300 -0.248 0.000 1.339 207 I CB -1.891 35.803 38.000 -0.510 0.000 1.039 207 I HN 0.401 nan 8.210 nan 0.000 0.409 208 T N -0.982 113.541 114.554 -0.051 0.000 2.857 208 T HA -0.013 4.318 4.350 -0.031 0.000 0.266 208 T C 2.044 176.803 174.700 0.097 0.000 1.048 208 T CA 0.724 62.843 62.100 0.032 0.000 1.139 208 T CB -0.665 68.231 68.868 0.047 0.000 0.874 208 T HN 0.252 nan 8.240 nan 0.000 0.455 209 I N 1.101 121.716 120.570 0.075 0.000 2.163 209 I HA -0.124 4.027 4.170 -0.031 0.000 0.243 209 I C 2.596 178.840 176.117 0.211 0.000 1.085 209 I CA 1.379 62.746 61.300 0.112 0.000 1.347 209 I CB -0.422 37.529 38.000 -0.083 0.000 1.044 209 I HN 0.223 nan 8.210 nan 0.000 0.408 210 L N 0.122 121.427 121.223 0.137 0.000 2.056 210 L HA -0.197 4.124 4.340 -0.031 0.000 0.207 210 L C 2.520 179.492 176.870 0.170 0.000 1.078 210 L CA 1.414 56.349 54.840 0.158 0.000 0.749 210 L CB -0.672 41.398 42.059 0.018 0.000 0.901 210 L HN 0.261 nan 8.230 nan 0.000 0.433 211 E N -0.431 119.836 120.200 0.111 0.000 2.097 211 E HA -0.262 4.070 4.350 -0.031 0.000 0.196 211 E C 2.349 179.031 176.600 0.137 0.000 1.000 211 E CA 1.648 58.106 56.400 0.096 0.000 0.804 211 E CB -0.119 29.622 29.700 0.069 0.000 0.740 211 E HN 0.289 nan 8.360 nan 0.000 0.454 212 S N -0.319 115.513 115.700 0.220 0.000 2.368 212 S HA -0.191 4.261 4.470 -0.031 0.000 0.224 212 S C 1.871 176.667 174.600 0.328 0.000 1.029 212 S CA 1.035 59.424 58.200 0.315 0.000 0.988 212 S CB -0.295 63.190 63.200 0.475 0.000 0.838 212 S HN 0.402 nan 8.310 nan 0.000 0.462 213 Y N 2.208 122.565 120.300 0.094 0.000 2.145 213 Y HA -0.121 4.410 4.550 -0.033 0.000 0.286 213 Y C 2.134 178.002 175.900 -0.055 0.000 1.145 213 Y CA 1.747 59.664 58.100 -0.304 0.000 1.148 213 Y CB -0.720 37.635 38.460 -0.174 0.000 0.981 213 Y HN 0.106 nan 8.280 nan 0.000 0.507 214 V N 0.970 120.874 119.914 -0.017 0.000 2.287 214 V HA -0.368 3.733 4.120 -0.031 0.000 0.248 214 V C 2.304 178.366 176.094 -0.053 0.000 1.053 214 V CA 2.441 64.698 62.300 -0.073 0.000 1.027 214 V CB -0.697 31.126 31.823 0.001 0.000 0.646 214 V HN 0.363 nan 8.190 nan 0.000 0.447 215 K N -1.100 119.278 120.400 -0.037 0.000 2.032 215 K HA -0.190 4.111 4.320 -0.031 0.000 0.209 215 K C 2.243 178.770 176.600 -0.122 0.000 1.048 215 K CA 1.663 57.904 56.287 -0.077 0.000 0.927 215 K CB -0.361 32.068 32.500 -0.118 0.000 0.712 215 K HN 0.552 nan 8.250 nan 0.000 0.441 216 H N -0.615 118.395 119.070 -0.099 0.000 2.387 216 H HA -0.123 4.414 4.556 -0.031 0.000 0.299 216 H C 2.061 177.301 175.328 -0.147 0.000 1.090 216 H CA 1.409 57.394 56.048 -0.104 0.000 1.332 216 H CB -0.250 29.437 29.762 -0.125 0.000 1.386 216 H HN 0.159 nan 8.280 nan 0.000 0.516 217 F N 1.296 121.036 119.950 -0.349 0.000 2.134 217 F HA -0.177 4.332 4.527 -0.030 0.000 0.299 217 F C 2.598 178.317 175.800 -0.134 0.000 1.097 217 F CA 1.300 59.100 58.000 -0.334 0.000 1.264 217 F CB -0.175 38.506 39.000 -0.531 0.000 1.001 217 F HN 0.094 nan 8.300 nan 0.000 0.479 218 A N 0.046 122.928 122.820 0.103 0.000 1.929 218 A HA -0.089 4.213 4.320 -0.031 0.000 0.216 218 A C 2.171 179.758 177.584 0.004 0.000 1.176 218 A CA 1.652 53.733 52.037 0.074 0.000 0.628 218 A CB -1.047 17.995 19.000 0.070 0.000 0.816 218 A HN 0.444 nan 8.150 nan 0.000 0.444 219 I N -0.036 120.553 120.570 0.032 0.000 2.546 219 I HA -0.175 3.977 4.170 -0.031 0.000 0.255 219 I C 2.306 178.510 176.117 0.146 0.000 1.163 219 I CA 0.759 62.142 61.300 0.139 0.000 1.457 219 I CB -0.173 37.906 38.000 0.131 0.000 1.092 219 I HN 0.307 nan 8.210 nan 0.000 0.434 220 N N 0.957 119.661 118.700 0.006 0.000 2.135 220 N HA -0.092 4.630 4.740 -0.031 0.000 0.186 220 N C 1.937 177.369 175.510 -0.130 0.000 1.027 220 N CA 1.566 54.590 53.050 -0.043 0.000 0.849 220 N CB -0.074 38.336 38.487 -0.128 0.000 1.002 220 N HN 0.323 nan 8.380 nan 0.000 0.425 221 A N 0.770 123.437 122.820 -0.255 0.000 1.908 221 A HA -0.034 4.268 4.320 -0.031 0.000 0.218 221 A C 2.369 179.837 177.584 -0.193 0.000 1.181 221 A CA 2.132 54.026 52.037 -0.239 0.000 0.627 221 A CB -0.969 17.892 19.000 -0.231 0.000 0.818 221 A HN 0.385 nan 8.150 nan 0.000 0.445 222 A N -1.009 121.663 122.820 -0.246 0.000 1.877 222 A HA 0.188 4.489 4.320 -0.031 0.000 0.216 222 A C 0.538 177.742 177.584 -0.632 0.000 1.186 222 A CA 0.800 52.535 52.037 -0.504 0.000 0.620 222 A CB -0.427 18.140 19.000 -0.722 0.000 0.822 222 A HN 0.447 nan 8.150 nan 0.000 0.443 223 F N -0.242 119.685 119.950 -0.039 0.000 2.325 223 F HA 0.659 5.167 4.527 -0.032 0.000 0.369 223 F C 0.287 176.069 175.800 -0.031 0.000 1.095 223 F CA -0.198 57.786 58.000 -0.027 0.000 1.082 223 F CB 1.429 40.419 39.000 -0.016 0.000 1.289 223 F HN -0.004 nan 8.300 nan 0.000 0.462 224 S N 1.710 117.462 115.700 0.086 0.000 2.558 224 S HA 0.723 5.174 4.470 -0.031 0.000 0.277 224 S C -0.354 174.261 174.600 0.024 0.000 1.143 224 S CA -0.117 58.108 58.200 0.041 0.000 0.865 224 S CB 1.056 64.251 63.200 -0.010 0.000 1.102 224 S HN 1.321 nan 8.310 nan 0.000 0.454 248 E N 0.795 121.061 120.200 0.109 0.000 2.267 248 E HA -0.132 4.199 4.350 -0.031 0.000 0.197 248 E C 1.118 177.801 176.600 0.138 0.000 0.998 248 E CA 1.153 57.567 56.400 0.023 0.000 0.830 248 E CB -0.067 29.617 29.700 -0.027 0.000 0.751 248 E HN 0.595 nan 8.360 nan 0.000 0.491 249 K N 0.337 120.820 120.400 0.139 0.000 2.353 249 K HA 0.043 4.345 4.320 -0.031 0.000 0.195 249 K C 0.511 177.267 176.600 0.260 0.000 1.031 249 K CA -0.238 56.097 56.287 0.080 0.000 1.079 249 K CB 0.254 32.750 32.500 -0.006 0.000 0.857 249 K HN -0.114 nan 8.250 nan 0.000 0.535 250 N N 2.116 121.019 118.700 0.338 0.000 2.400 250 N HA -0.049 4.673 4.740 -0.031 0.000 0.267 250 N C 0.829 176.526 175.510 0.313 0.000 1.208 250 N CA 0.045 53.252 53.050 0.262 0.000 0.951 250 N CB 1.013 39.596 38.487 0.160 0.000 1.227 250 N HN -0.154 nan 8.380 nan 0.000 0.488 251 V N 3.587 123.680 119.914 0.298 0.000 2.490 251 V HA -0.189 3.912 4.120 -0.031 0.000 0.250 251 V C 1.334 177.415 176.094 -0.022 0.000 1.061 251 V CA 1.866 64.290 62.300 0.207 0.000 1.064 251 V CB -0.208 31.738 31.823 0.204 0.000 0.670 251 V HN 0.623 nan 8.190 nan 0.000 0.461 252 D N -0.329 120.066 120.400 -0.007 0.000 2.117 252 D HA -0.135 4.487 4.640 -0.031 0.000 0.198 252 D C 1.956 178.187 176.300 -0.115 0.000 0.982 252 D CA 1.476 55.446 54.000 -0.050 0.000 0.828 252 D CB -0.093 40.694 40.800 -0.022 0.000 0.967 252 D HN 0.440 nan 8.370 nan 0.000 0.464 253 L N 0.824 121.968 121.223 -0.132 0.000 2.093 253 L HA -0.122 4.199 4.340 -0.031 0.000 0.208 253 L C 2.568 179.138 176.870 -0.500 0.000 1.085 253 L CA 1.234 55.922 54.840 -0.254 0.000 0.755 253 L CB -0.602 41.342 42.059 -0.191 0.000 0.904 253 L HN 0.134 nan 8.230 nan 0.000 0.435 254 C N -0.136 118.836 119.300 -0.546 0.000 2.413 254 C HA -0.220 4.222 4.460 -0.031 0.000 0.277 254 C C 2.816 177.590 174.990 -0.359 0.000 1.228 254 C CA 1.361 59.992 59.018 -0.645 0.000 1.731 254 C CB -0.824 26.224 27.740 -1.154 0.000 2.042 254 C HN 0.543 nan 8.230 nan 0.000 0.468 255 K N 0.231 120.478 120.400 -0.255 0.000 2.103 255 K HA -0.201 4.101 4.320 -0.031 0.000 0.207 255 K C 2.011 178.535 176.600 -0.127 0.000 1.048 255 K CA 2.097 58.297 56.287 -0.145 0.000 0.930 255 K CB -0.308 32.135 32.500 -0.096 0.000 0.716 255 K HN 0.652 nan 8.250 nan 0.000 0.444 256 E N 0.646 120.756 120.200 -0.149 0.000 2.051 256 E HA -0.191 4.141 4.350 -0.031 0.000 0.192 256 E C 2.014 178.544 176.600 -0.118 0.000 0.991 256 E CA 1.117 57.447 56.400 -0.115 0.000 0.799 256 E CB -0.027 29.604 29.700 -0.115 0.000 0.748 256 E HN 0.249 nan 8.360 nan 0.000 0.449 257 M N 0.690 120.172 119.600 -0.195 0.000 2.073 257 M HA -0.203 4.259 4.480 -0.031 0.000 0.258 257 M C 2.182 178.424 176.300 -0.097 0.000 1.070 257 M CA 1.575 56.776 55.300 -0.165 0.000 1.103 257 M CB -0.109 32.330 32.600 -0.268 0.000 1.321 257 M HN 0.058 nan 8.290 nan 0.000 0.405 258 V N 0.713 120.552 119.914 -0.124 0.000 2.343 258 V HA -0.286 3.815 4.120 -0.031 0.000 0.247 258 V C 2.035 178.083 176.094 -0.078 0.000 1.051 258 V CA 2.358 64.585 62.300 -0.123 0.000 1.036 258 V CB -1.126 30.656 31.823 -0.069 0.000 0.654 258 V HN 0.520 nan 8.190 nan 0.000 0.451 259 D N 0.572 120.940 120.400 -0.052 0.000 2.117 259 D HA -0.085 4.537 4.640 -0.031 0.000 0.198 259 D C 2.220 178.518 176.300 -0.004 0.000 0.982 259 D CA 1.508 55.495 54.000 -0.023 0.000 0.828 259 D CB -0.499 40.290 40.800 -0.019 0.000 0.967 259 D HN 0.329 nan 8.370 nan 0.000 0.464 260 G N 0.510 109.310 108.800 -0.001 0.000 2.476 260 G HA2 -0.256 3.685 3.960 -0.031 0.000 0.218 260 G HA3 -0.256 3.685 3.960 -0.031 0.000 0.218 260 G C 1.803 176.721 174.900 0.031 0.000 1.164 260 G CA 0.846 45.966 45.100 0.033 0.000 0.768 260 G HN 0.360 nan 8.290 nan 0.000 0.560 261 L N 0.641 121.861 121.223 -0.005 0.000 2.042 261 L HA -0.146 4.175 4.340 -0.031 0.000 0.210 261 L C 3.099 179.973 176.870 0.008 0.000 1.076 261 L CA 2.036 56.846 54.840 -0.050 0.000 0.749 261 L CB -0.275 41.695 42.059 -0.149 0.000 0.893 261 L HN 0.393 nan 8.230 nan 0.000 0.432 262 R N 0.046 120.551 120.500 0.009 0.000 2.119 262 R HA -0.064 4.258 4.340 -0.031 0.000 0.222 262 R C 2.018 178.395 176.300 0.128 0.000 1.088 262 R CA 1.227 57.362 56.100 0.058 0.000 0.984 262 R CB -0.586 29.716 30.300 0.004 0.000 0.884 262 R HN 0.242 nan 8.270 nan 0.000 0.447 263 I N 1.348 121.973 120.570 0.091 0.000 2.163 263 I HA -0.193 3.959 4.170 -0.031 0.000 0.240 263 I C 1.884 178.075 176.117 0.122 0.000 1.081 263 I CA 1.732 63.090 61.300 0.097 0.000 1.353 263 I CB -0.470 37.566 38.000 0.059 0.000 1.054 263 I HN 0.232 nan 8.210 nan 0.000 0.407 264 T N 1.016 115.633 114.554 0.105 0.000 2.720 264 T HA -0.238 4.093 4.350 -0.031 0.000 0.268 264 T C 1.704 176.468 174.700 0.106 0.000 1.037 264 T CA 1.685 63.847 62.100 0.105 0.000 1.144 264 T CB -0.531 68.363 68.868 0.044 0.000 0.864 264 T HN 0.263 nan 8.240 nan 0.000 0.444 265 F N 2.368 122.301 119.950 -0.028 0.000 2.075 265 F HA -0.116 4.391 4.527 -0.033 0.000 0.297 265 F C 2.082 177.872 175.800 -0.016 0.000 1.113 265 F CA 1.366 59.338 58.000 -0.047 0.000 1.218 265 F CB -0.423 38.552 39.000 -0.042 0.000 0.984 265 F HN 0.012 nan 8.300 nan 0.000 0.472 266 D N -0.739 119.751 120.400 0.149 0.000 2.149 266 D HA -0.284 4.338 4.640 -0.031 0.000 0.194 266 D C 1.926 178.236 176.300 0.016 0.000 1.001 266 D CA 1.825 55.879 54.000 0.089 0.000 0.849 266 D CB -0.585 40.323 40.800 0.179 0.000 0.939 266 D HN 0.455 nan 8.370 nan 0.000 0.449 267 Y N 1.071 121.315 120.300 -0.095 0.000 2.314 267 Y HA -0.056 4.475 4.550 -0.032 0.000 0.294 267 Y C 2.280 178.073 175.900 -0.177 0.000 1.119 267 Y CA 1.361 59.401 58.100 -0.101 0.000 1.179 267 Y CB -0.318 38.107 38.460 -0.059 0.000 1.025 267 Y HN -0.142 nan 8.280 nan 0.000 0.541 268 T N 1.511 115.833 114.554 -0.386 0.000 2.809 268 T HA -0.131 4.200 4.350 -0.031 0.000 0.260 268 T C 1.899 176.266 174.700 -0.555 0.000 1.039 268 T CA 1.180 62.971 62.100 -0.515 0.000 1.141 268 T CB -0.794 67.875 68.868 -0.331 0.000 0.869 268 T HN 0.340 nan 8.240 nan 0.000 0.437 269 L N 2.864 123.663 121.223 -0.708 0.000 1.997 269 L HA -0.134 4.187 4.340 -0.031 0.000 0.227 269 L C -0.808 175.686 176.870 -0.627 0.000 1.087 269 L CA 2.152 56.519 54.840 -0.788 0.000 0.797 269 L CB -1.154 40.212 42.059 -1.156 0.000 0.902 269 L HN 0.182 nan 8.230 nan 0.000 0.441 270 P HA -0.091 nan 4.420 nan 0.000 0.237 270 P C 1.659 178.651 177.300 -0.514 0.000 1.178 270 P CA 1.293 63.921 63.100 -0.787 0.000 0.766 270 P CB 0.100 31.272 31.700 -0.880 0.000 0.876 271 L N -1.415 119.540 121.223 -0.446 0.000 2.269 271 L HA 0.136 4.457 4.340 -0.031 0.000 0.200 271 L C 2.149 178.843 176.870 -0.294 0.000 1.069 271 L CA 0.713 55.341 54.840 -0.353 0.000 0.804 271 L CB -0.280 41.529 42.059 -0.418 0.000 0.987 271 L HN -0.220 nan 8.230 nan 0.000 0.468 272 V N -0.767 118.959 119.914 -0.314 0.000 3.398 272 V HA 0.207 4.309 4.120 -0.031 0.000 0.298 272 V C 1.139 177.091 176.094 -0.235 0.000 1.496 272 V CA 0.212 62.366 62.300 -0.245 0.000 1.044 272 V CB 1.121 32.810 31.823 -0.223 0.000 0.880 272 V HN 0.237 nan 8.190 nan 0.000 0.443 273 L N -0.009 121.054 121.223 -0.267 0.000 2.766 273 L HA 0.397 4.719 4.340 -0.031 0.000 0.242 273 L C 0.284 177.040 176.870 -0.189 0.000 1.136 273 L CA 0.226 54.936 54.840 -0.218 0.000 0.933 273 L CB 0.514 42.459 42.059 -0.191 0.000 1.241 273 L HN 0.155 nan 8.230 nan 0.000 0.522 274 L N -0.719 120.382 121.223 -0.203 0.000 2.379 274 L HA 0.331 4.653 4.340 -0.031 0.000 0.269 274 L C -0.575 176.224 176.870 -0.117 0.000 1.084 274 L CA -0.629 54.155 54.840 -0.093 0.000 0.802 274 L CB 0.997 43.004 42.059 -0.086 0.000 1.175 274 L HN -0.095 nan 8.230 nan 0.000 0.448 275 Y N 1.616 121.985 120.300 0.115 0.000 2.335 275 Y HA 0.211 4.743 4.550 -0.031 0.000 0.323 275 Y C -1.402 174.577 175.900 0.131 0.000 1.224 275 Y CA -1.694 56.486 58.100 0.133 0.000 1.241 275 Y CB 0.534 39.108 38.460 0.190 0.000 1.235 275 Y HN 0.416 nan 8.280 nan 0.000 0.492 276 P HA -0.246 nan 4.420 nan 0.000 0.217 276 P C 0.902 178.239 177.300 0.062 0.000 1.151 276 P CA 1.938 65.096 63.100 0.097 0.000 0.849 276 P CB -0.019 31.687 31.700 0.009 0.000 0.787 277 Y N -0.207 120.177 120.300 0.139 0.000 2.293 277 Y HA -0.109 4.422 4.550 -0.031 0.000 0.291 277 Y C 2.079 178.065 175.900 0.144 0.000 1.137 277 Y CA 1.145 59.315 58.100 0.116 0.000 1.202 277 Y CB -0.910 37.605 38.460 0.092 0.000 0.990 277 Y HN 0.080 nan 8.280 nan 0.000 0.537 278 E N -0.106 120.302 120.200 0.347 0.000 2.511 278 E HA -0.128 4.203 4.350 -0.031 0.000 0.196 278 E C 1.756 178.501 176.600 0.243 0.000 1.066 278 E CA 0.006 56.592 56.400 0.310 0.000 0.871 278 E CB 0.059 29.983 29.700 0.374 0.000 0.863 278 E HN 0.492 nan 8.360 nan 0.000 0.520 279 Q N 0.064 119.972 119.800 0.180 0.000 2.049 279 Q HA -0.090 4.232 4.340 -0.031 0.000 0.198 279 Q C 2.243 178.346 176.000 0.172 0.000 0.971 279 Q CA 1.313 57.203 55.803 0.145 0.000 0.833 279 Q CB -0.333 28.450 28.738 0.076 0.000 0.896 279 Q HN 0.288 nan 8.270 nan 0.000 0.434 280 A N 1.003 123.906 122.820 0.137 0.000 1.972 280 A HA -0.247 4.054 4.320 -0.031 0.000 0.219 280 A C 2.101 179.760 177.584 0.125 0.000 1.169 280 A CA 1.745 53.851 52.037 0.114 0.000 0.635 280 A CB -0.549 18.505 19.000 0.089 0.000 0.810 280 A HN 0.441 nan 8.150 nan 0.000 0.446 281 Q N -1.829 118.066 119.800 0.157 0.000 2.050 281 Q HA -0.241 4.081 4.340 -0.031 0.000 0.202 281 Q C 1.947 178.041 176.000 0.157 0.000 0.980 281 Q CA 2.048 57.937 55.803 0.143 0.000 0.840 281 Q CB -0.376 28.463 28.738 0.169 0.000 0.898 281 Q HN 0.747 nan 8.270 nan 0.000 0.424 282 Y N 1.099 121.470 120.300 0.118 0.000 2.097 282 Y HA -0.247 4.285 4.550 -0.031 0.000 0.282 282 Y C 2.053 178.000 175.900 0.077 0.000 1.152 282 Y CA 2.079 60.254 58.100 0.126 0.000 1.136 282 Y CB -0.066 38.456 38.460 0.103 0.000 0.975 282 Y HN 0.001 nan 8.280 nan 0.000 0.498 283 K N 0.180 120.650 120.400 0.116 0.000 2.034 283 K HA -0.259 4.042 4.320 -0.031 0.000 0.214 283 K C 2.150 178.714 176.600 -0.060 0.000 1.051 283 K CA 2.277 58.573 56.287 0.015 0.000 0.931 283 K CB -0.221 32.329 32.500 0.083 0.000 0.715 283 K HN 0.324 nan 8.250 nan 0.000 0.446 284 K N 0.342 120.731 120.400 -0.018 0.000 2.057 284 K HA -0.107 4.195 4.320 -0.031 0.000 0.207 284 K C 2.112 178.675 176.600 -0.062 0.000 1.049 284 K CA 1.061 57.332 56.287 -0.026 0.000 0.931 284 K CB -0.078 32.423 32.500 0.002 0.000 0.714 284 K HN -0.041 nan 8.250 nan 0.000 0.440 285 V N 1.432 121.292 119.914 -0.090 0.000 2.270 285 V HA -0.242 3.859 4.120 -0.031 0.000 0.245 285 V C 2.504 178.512 176.094 -0.143 0.000 1.043 285 V CA 2.406 64.640 62.300 -0.110 0.000 1.014 285 V CB -0.598 31.160 31.823 -0.108 0.000 0.645 285 V HN 0.571 nan 8.190 nan 0.000 0.447 286 T N -3.294 111.107 114.554 -0.256 0.000 2.995 286 T HA -0.137 4.195 4.350 -0.031 0.000 0.269 286 T C 1.970 176.591 174.700 -0.131 0.000 1.091 286 T CA 1.430 63.390 62.100 -0.233 0.000 1.128 286 T CB -0.262 68.354 68.868 -0.419 0.000 0.891 286 T HN 0.362 nan 8.240 nan 0.000 0.492 287 S N 0.515 116.148 115.700 -0.111 0.000 2.402 287 S HA 0.088 4.539 4.470 -0.031 0.000 0.229 287 S C 1.195 175.769 174.600 -0.043 0.000 1.021 287 S CA 0.385 58.549 58.200 -0.061 0.000 0.974 287 S CB -0.383 62.790 63.200 -0.045 0.000 0.800 287 S HN 0.555 nan 8.310 nan 0.000 0.484 441 F N 1.969 121.900 119.950 -0.031 0.000 2.708 441 F HA 0.260 4.788 4.527 0.003 0.000 0.300 441 F C -0.414 175.373 175.800 -0.022 0.000 1.118 441 F CA -0.210 57.776 58.000 -0.023 0.000 1.307 441 F CB 0.771 39.761 39.000 -0.017 0.000 0.986 441 F HN -0.164 nan 8.300 nan 0.000 0.522 442 D N 0.204 120.648 120.400 0.074 0.000 2.835 442 D HA -0.150 4.471 4.640 -0.031 0.000 0.230 442 D C 0.384 176.714 176.300 0.051 0.000 1.130 442 D CA 0.482 54.507 54.000 0.042 0.000 0.738 442 D CB -0.853 39.972 40.800 0.041 0.000 1.090 442 D HN 0.266 nan 8.370 nan 0.000 0.433 443 Q N -0.365 119.472 119.800 0.061 0.000 2.179 443 Q HA 0.511 4.832 4.340 -0.031 0.000 0.174 443 Q C -1.915 174.098 176.000 0.020 0.000 1.044 443 Q CA -0.876 54.958 55.803 0.052 0.000 1.105 443 Q CB -0.145 28.642 28.738 0.080 0.000 1.213 443 Q HN 0.150 nan 8.270 nan 0.000 0.574 444 P HA 0.278 nan 4.420 nan 0.000 0.292 444 P C -2.474 174.836 177.300 0.017 0.000 1.326 444 P CA -1.398 61.705 63.100 0.005 0.000 0.787 444 P CB 0.039 31.741 31.700 0.005 0.000 0.903 445 P HA 0.083 nan 4.420 nan 0.000 0.263 445 P C -2.431 174.928 177.300 0.098 0.000 1.175 445 P CA -0.609 62.501 63.100 0.017 0.000 0.761 445 P CB -0.895 30.811 31.700 0.011 0.000 0.794 446 P HA 0.177 nan 4.420 nan 0.000 0.275 446 P C -1.933 175.563 177.300 0.327 0.000 1.227 446 P CA -1.705 61.538 63.100 0.239 0.000 0.781 446 P CB -0.341 31.527 31.700 0.279 0.000 0.906 447 P HA -0.204 nan 4.420 nan 0.000 0.218 447 P C 1.305 178.964 177.300 0.598 0.000 1.150 447 P CA 1.731 65.100 63.100 0.450 0.000 0.841 447 P CB -0.225 31.575 31.700 0.166 0.000 0.784 448 S N -2.305 113.677 115.700 0.470 0.000 2.399 448 S HA -0.164 4.288 4.470 -0.031 0.000 0.231 448 S C 1.398 176.020 174.600 0.037 0.000 1.022 448 S CA 1.157 59.492 58.200 0.226 0.000 0.983 448 S CB -0.954 62.294 63.200 0.080 0.000 0.803 448 S HN 0.291 nan 8.310 nan 0.000 0.480 449 Y N 0.057 120.452 120.300 0.158 0.000 2.490 449 Y HA 0.347 4.880 4.550 -0.028 0.000 0.281 449 Y C 1.559 177.503 175.900 0.074 0.000 1.174 449 Y CA 0.090 58.245 58.100 0.092 0.000 1.295 449 Y CB -0.023 38.477 38.460 0.067 0.000 1.062 449 Y HN 0.230 nan 8.280 nan 0.000 0.522 450 I N -2.794 117.919 120.570 0.239 0.000 3.565 450 I HA -0.000 4.151 4.170 -0.031 0.000 0.287 450 I C -0.165 175.913 176.117 -0.065 0.000 1.193 450 I CA -0.007 61.334 61.300 0.070 0.000 1.402 450 I CB 0.292 38.319 38.000 0.045 0.000 1.284 450 I HN -0.174 nan 8.210 nan 0.000 0.454 451 Y N 0.880 121.236 120.300 0.093 0.000 2.374 451 Y HA 0.591 5.122 4.550 -0.033 0.000 0.322 451 Y C 0.907 176.808 175.900 0.001 0.000 1.275 451 Y CA -0.282 57.856 58.100 0.063 0.000 1.307 451 Y CB 0.792 39.352 38.460 0.168 0.000 1.282 451 Y HN -0.092 nan 8.280 nan 0.000 0.509 452 G N -0.418 108.499 108.800 0.196 0.000 3.212 452 G HA2 0.454 4.395 3.960 -0.031 0.000 0.188 452 G HA3 0.454 4.395 3.960 -0.031 0.000 0.188 452 G C 0.539 175.458 174.900 0.032 0.000 1.254 452 G CA -0.293 44.837 45.100 0.050 0.000 0.957 452 G HN 0.720 nan 8.290 nan 0.000 0.596 453 A N -1.038 121.731 122.820 -0.085 0.000 2.019 453 A HA -0.030 4.271 4.320 -0.031 0.000 0.219 453 A C 2.281 179.944 177.584 0.133 0.000 1.164 453 A CA 2.247 54.169 52.037 -0.191 0.000 0.644 453 A CB -0.508 18.054 19.000 -0.730 0.000 0.805 453 A HN 0.495 nan 8.150 nan 0.000 0.449 454 Q N -0.637 119.299 119.800 0.226 0.000 2.050 454 Q HA -0.174 4.147 4.340 -0.031 0.000 0.202 454 Q C 1.832 177.956 176.000 0.207 0.000 0.980 454 Q CA 2.303 58.303 55.803 0.328 0.000 0.840 454 Q CB -0.458 28.386 28.738 0.177 0.000 0.898 454 Q HN 0.872 nan 8.270 nan 0.000 0.424 455 H N -1.014 118.239 119.070 0.305 0.000 2.448 455 H HA 0.030 4.569 4.556 -0.030 0.000 0.292 455 H C 1.562 177.093 175.328 0.338 0.000 1.035 455 H CA 0.648 56.903 56.048 0.345 0.000 1.349 455 H CB -0.085 29.938 29.762 0.435 0.000 1.425 455 H HN 0.098 nan 8.280 nan 0.000 0.539 456 L N 0.532 121.896 121.223 0.235 0.000 2.043 456 L HA -0.152 4.170 4.340 -0.031 0.000 0.212 456 L C 1.997 179.091 176.870 0.375 0.000 1.075 456 L CA 1.361 56.269 54.840 0.113 0.000 0.752 456 L CB -0.700 41.362 42.059 0.005 0.000 0.891 456 L HN 0.292 nan 8.230 nan 0.000 0.432 457 L N -0.434 121.018 121.223 0.383 0.000 2.093 457 L HA -0.129 4.193 4.340 -0.031 0.000 0.208 457 L C 2.664 179.749 176.870 0.358 0.000 1.085 457 L CA 1.498 56.584 54.840 0.411 0.000 0.755 457 L CB -0.709 41.546 42.059 0.326 0.000 0.904 457 L HN 0.266 nan 8.230 nan 0.000 0.435 458 R N -0.636 120.022 120.500 0.264 0.000 2.103 458 R HA -0.205 4.117 4.340 -0.031 0.000 0.242 458 R C 2.181 178.558 176.300 0.128 0.000 1.142 458 R CA 1.687 57.886 56.100 0.165 0.000 0.960 458 R CB -1.198 29.172 30.300 0.117 0.000 0.858 458 R HN 0.346 nan 8.270 nan 0.000 0.439 459 L N 0.649 121.960 121.223 0.147 0.000 2.081 459 L HA -0.154 4.168 4.340 -0.031 0.000 0.212 459 L C 1.853 178.626 176.870 -0.162 0.000 1.080 459 L CA 1.665 56.492 54.840 -0.021 0.000 0.754 459 L CB -0.483 41.559 42.059 -0.028 0.000 0.893 459 L HN -0.012 nan 8.230 nan 0.000 0.433 460 F N -1.854 118.082 119.950 -0.022 0.000 2.546 460 F HA -0.112 4.395 4.527 -0.032 0.000 0.298 460 F C 2.197 177.961 175.800 -0.060 0.000 1.120 460 F CA 0.857 58.810 58.000 -0.078 0.000 1.456 460 F CB -0.553 38.427 39.000 -0.033 0.000 1.088 460 F HN -0.082 nan 8.300 nan 0.000 0.572 461 V N -0.488 119.485 119.914 0.098 0.000 2.407 461 V HA -0.160 3.941 4.120 -0.031 0.000 0.245 461 V C 2.292 178.379 176.094 -0.012 0.000 1.041 461 V CA 1.433 63.759 62.300 0.044 0.000 1.040 461 V CB -0.254 31.592 31.823 0.039 0.000 0.671 461 V HN 0.148 nan 8.190 nan 0.000 0.455 462 K N -0.460 119.910 120.400 -0.049 0.000 2.305 462 K HA 0.094 4.396 4.320 -0.031 0.000 0.199 462 K C 1.979 178.524 176.600 -0.092 0.000 1.047 462 K CA 0.460 56.703 56.287 -0.073 0.000 0.976 462 K CB -0.267 32.176 32.500 -0.095 0.000 0.765 462 K HN 0.254 nan 8.250 nan 0.000 0.474 463 L N 2.111 123.245 121.223 -0.149 0.000 2.013 463 L HA -0.184 4.138 4.340 -0.031 0.000 0.212 463 L C -0.938 175.867 176.870 -0.108 0.000 1.073 463 L CA 2.144 56.863 54.840 -0.201 0.000 0.753 463 L CB -1.107 40.700 42.059 -0.421 0.000 0.890 463 L HN 0.100 nan 8.230 nan 0.000 0.432 464 P HA -0.226 nan 4.420 nan 0.000 0.215 464 P C 1.156 178.456 177.300 -0.000 0.000 1.157 464 P CA 1.899 64.987 63.100 -0.019 0.000 0.874 464 P CB -0.155 31.545 31.700 -0.000 0.000 0.790 465 E N 0.194 120.389 120.200 -0.008 0.000 2.058 465 E HA -0.148 4.183 4.350 -0.031 0.000 0.194 465 E C 2.331 178.941 176.600 0.017 0.000 0.997 465 E CA 1.024 57.425 56.400 0.003 0.000 0.801 465 E CB -0.966 28.728 29.700 -0.010 0.000 0.746 465 E HN 0.261 nan 8.360 nan 0.000 0.450 466 I N 1.266 121.840 120.570 0.006 0.000 2.179 466 I HA -0.262 3.890 4.170 -0.031 0.000 0.242 466 I C 2.491 178.664 176.117 0.092 0.000 1.088 466 I CA 1.127 62.447 61.300 0.034 0.000 1.357 466 I CB -0.352 37.654 38.000 0.010 0.000 1.051 466 I HN 0.073 nan 8.210 nan 0.000 0.409 467 L N 0.674 121.954 121.223 0.094 0.000 2.201 467 L HA -0.097 4.225 4.340 -0.031 0.000 0.212 467 L C 2.633 179.633 176.870 0.216 0.000 1.105 467 L CA 1.199 56.153 54.840 0.190 0.000 0.775 467 L CB -0.953 41.128 42.059 0.037 0.000 0.913 467 L HN 0.322 nan 8.230 nan 0.000 0.440 468 G N 0.023 108.895 108.800 0.121 0.000 2.408 468 G HA2 -0.212 3.730 3.960 -0.031 0.000 0.217 468 G HA3 -0.212 3.730 3.960 -0.031 0.000 0.217 468 G C 1.697 176.660 174.900 0.106 0.000 1.150 468 G CA 0.380 45.543 45.100 0.106 0.000 0.776 468 G HN 0.312 nan 8.290 nan 0.000 0.542 469 K N -0.241 120.215 120.400 0.093 0.000 2.228 469 K HA 0.135 4.436 4.320 -0.031 0.000 0.202 469 K C 0.750 177.383 176.600 0.055 0.000 1.051 469 K CA 0.321 56.647 56.287 0.065 0.000 0.960 469 K CB -0.016 32.515 32.500 0.051 0.000 0.743 469 K HN 0.393 nan 8.250 nan 0.000 0.458 470 M N 1.293 120.944 119.600 0.085 0.000 2.113 470 M HA 0.157 4.619 4.480 -0.031 0.000 0.352 470 M C -0.311 175.985 176.300 -0.006 0.000 1.170 470 M CA -0.570 54.722 55.300 -0.013 0.000 1.053 470 M CB 1.530 34.084 32.600 -0.077 0.000 1.601 470 M HN -0.178 nan 8.290 nan 0.000 0.459 471 S N 2.760 118.423 115.700 -0.061 0.000 2.416 471 S HA 0.417 4.869 4.470 -0.031 0.000 0.302 471 S C -0.585 173.983 174.600 -0.053 0.000 1.120 471 S CA -0.614 57.587 58.200 0.002 0.000 1.067 471 S CB -0.673 62.529 63.200 0.003 0.000 1.057 471 S HN 0.480 nan 8.310 nan 0.000 0.518 472 F N 2.776 122.738 119.950 0.020 0.000 2.389 472 F HA 0.365 4.873 4.527 -0.032 0.000 0.337 472 F C 1.499 177.309 175.800 0.017 0.000 1.112 472 F CA -0.308 57.704 58.000 0.020 0.000 1.192 472 F CB 1.046 40.064 39.000 0.030 0.000 1.185 472 F HN 0.722 nan 8.300 nan 0.000 0.552 473 S N 1.834 117.646 115.700 0.187 0.000 2.585 473 S HA 0.104 4.555 4.470 -0.031 0.000 0.273 473 S C 0.997 175.676 174.600 0.132 0.000 1.339 473 S CA -0.806 57.466 58.200 0.120 0.000 1.028 473 S CB 1.036 64.281 63.200 0.075 0.000 0.906 473 S HN 0.653 nan 8.310 nan 0.000 0.528 474 E N 2.114 122.366 120.200 0.087 0.000 2.033 474 E HA -0.180 4.152 4.350 -0.031 0.000 0.199 474 E C 1.904 178.541 176.600 0.062 0.000 1.011 474 E CA 1.615 58.056 56.400 0.069 0.000 0.815 474 E CB -0.369 29.361 29.700 0.050 0.000 0.755 474 E HN 0.739 nan 8.360 nan 0.000 0.451 475 K N 0.475 120.909 120.400 0.057 0.000 2.057 475 K HA -0.081 4.221 4.320 -0.031 0.000 0.207 475 K C 1.984 178.616 176.600 0.054 0.000 1.049 475 K CA 0.986 57.302 56.287 0.048 0.000 0.931 475 K CB -0.146 32.378 32.500 0.041 0.000 0.714 475 K HN 0.148 nan 8.250 nan 0.000 0.440 476 N N 0.866 119.614 118.700 0.080 0.000 2.216 476 N HA -0.120 4.602 4.740 -0.031 0.000 0.183 476 N C 1.869 177.418 175.510 0.065 0.000 1.017 476 N CA 0.599 53.707 53.050 0.096 0.000 0.861 476 N CB -0.001 38.582 38.487 0.160 0.000 0.986 476 N HN 0.036 nan 8.380 nan 0.000 0.428 477 L N 2.275 123.534 121.223 0.060 0.000 2.027 477 L HA -0.100 4.221 4.340 -0.031 0.000 0.206 477 L C 2.093 178.918 176.870 -0.076 0.000 1.074 477 L CA 1.738 56.526 54.840 -0.087 0.000 0.745 477 L CB -0.422 41.609 42.059 -0.046 0.000 0.898 477 L HN -0.076 nan 8.230 nan 0.000 0.433 478 K N -0.591 119.802 120.400 -0.012 0.000 2.044 478 K HA -0.186 4.115 4.320 -0.031 0.000 0.210 478 K C 2.058 178.658 176.600 -0.001 0.000 1.049 478 K CA 1.525 57.813 56.287 0.001 0.000 0.927 478 K CB -0.427 32.084 32.500 0.020 0.000 0.713 478 K HN 0.515 nan 8.250 nan 0.000 0.443 479 A N 1.163 123.989 122.820 0.011 0.000 1.933 479 A HA -0.162 4.139 4.320 -0.031 0.000 0.218 479 A C 2.072 179.681 177.584 0.041 0.000 1.175 479 A CA 1.219 53.287 52.037 0.051 0.000 0.628 479 A CB -0.446 18.591 19.000 0.062 0.000 0.814 479 A HN 0.275 nan 8.150 nan 0.000 0.444 480 L N -0.399 120.759 121.223 -0.108 0.000 2.044 480 L HA -0.040 4.282 4.340 -0.031 0.000 0.205 480 L C 2.276 178.844 176.870 -0.504 0.000 1.075 480 L CA 1.588 56.221 54.840 -0.345 0.000 0.747 480 L CB -0.405 41.415 42.059 -0.398 0.000 0.903 480 L HN 0.376 nan 8.230 nan 0.000 0.435 481 L N -0.493 120.603 121.223 -0.212 0.000 2.079 481 L HA -0.238 4.084 4.340 -0.031 0.000 0.210 481 L C 2.602 179.506 176.870 0.058 0.000 1.081 481 L CA 1.463 56.316 54.840 0.023 0.000 0.752 481 L CB -0.679 41.430 42.059 0.084 0.000 0.896 481 L HN 0.248 nan 8.230 nan 0.000 0.433 482 K N -0.738 119.668 120.400 0.010 0.000 2.063 482 K HA -0.212 4.090 4.320 -0.031 0.000 0.208 482 K C 2.030 178.632 176.600 0.004 0.000 1.048 482 K CA 1.640 57.937 56.287 0.017 0.000 0.928 482 K CB -0.305 32.187 32.500 -0.013 0.000 0.713 482 K HN 0.368 nan 8.250 nan 0.000 0.442 483 H N -0.888 118.140 119.070 -0.070 0.000 2.491 483 H HA -0.061 4.477 4.556 -0.030 0.000 0.290 483 H C 1.537 176.901 175.328 0.059 0.000 1.050 483 H CA 1.266 57.294 56.048 -0.034 0.000 1.309 483 H CB 0.089 29.732 29.762 -0.198 0.000 1.392 483 H HN 0.098 nan 8.280 nan 0.000 0.554 484 F N 0.347 120.449 119.950 0.253 0.000 2.163 484 F HA -0.079 4.429 4.527 -0.032 0.000 0.297 484 F C 1.956 177.888 175.800 0.220 0.000 1.094 484 F CA 0.802 58.977 58.000 0.293 0.000 1.290 484 F CB -0.649 38.549 39.000 0.331 0.000 1.017 484 F HN 0.098 nan 8.300 nan 0.000 0.483 485 D N 0.458 121.059 120.400 0.334 0.000 2.104 485 D HA -0.178 4.444 4.640 -0.031 0.000 0.194 485 D C 2.491 178.907 176.300 0.194 0.000 0.994 485 D CA 1.226 55.346 54.000 0.201 0.000 0.830 485 D CB -0.569 40.314 40.800 0.140 0.000 0.959 485 D HN 0.149 nan 8.370 nan 0.000 0.452 486 L N -0.502 120.860 121.223 0.231 0.000 2.012 486 L HA -0.181 4.141 4.340 -0.031 0.000 0.210 486 L C 2.292 179.398 176.870 0.393 0.000 1.073 486 L CA 0.944 55.969 54.840 0.309 0.000 0.748 486 L CB -0.456 41.824 42.059 0.369 0.000 0.891 486 L HN 0.052 nan 8.230 nan 0.000 0.431 487 F N 0.466 120.490 119.950 0.123 0.000 2.186 487 F HA -0.181 4.328 4.527 -0.031 0.000 0.299 487 F C 2.171 177.967 175.800 -0.008 0.000 1.090 487 F CA 1.363 59.260 58.000 -0.172 0.000 1.307 487 F CB -0.094 38.707 39.000 -0.331 0.000 1.019 487 F HN -0.119 nan 8.300 nan 0.000 0.489 488 L N -0.190 121.019 121.223 -0.023 0.000 2.109 488 L HA -0.139 4.183 4.340 -0.031 0.000 0.207 488 L C 2.669 179.487 176.870 -0.086 0.000 1.086 488 L CA 0.801 55.520 54.840 -0.201 0.000 0.760 488 L CB -0.532 41.426 42.059 -0.168 0.000 0.910 488 L HN -0.007 nan 8.230 nan 0.000 0.437 489 R N -0.464 120.063 120.500 0.044 0.000 2.081 489 R HA -0.197 4.125 4.340 -0.031 0.000 0.235 489 R C 2.271 178.649 176.300 0.129 0.000 1.131 489 R CA 1.649 57.797 56.100 0.079 0.000 0.960 489 R CB -0.876 29.500 30.300 0.127 0.000 0.856 489 R HN 0.275 nan 8.270 nan 0.000 0.436 490 F N 1.550 121.545 119.950 0.075 0.000 2.134 490 F HA -0.187 4.321 4.527 -0.031 0.000 0.299 490 F C 2.022 177.921 175.800 0.165 0.000 1.097 490 F CA 1.129 59.245 58.000 0.193 0.000 1.264 490 F CB -0.264 38.930 39.000 0.324 0.000 1.001 490 F HN -0.114 nan 8.300 nan 0.000 0.479 491 L N 0.413 121.517 121.223 -0.197 0.000 2.141 491 L HA -0.019 4.302 4.340 -0.031 0.000 0.209 491 L C 2.550 179.446 176.870 0.044 0.000 1.094 491 L CA 1.823 56.529 54.840 -0.225 0.000 0.763 491 L CB -1.397 40.429 42.059 -0.388 0.000 0.908 491 L HN 0.255 nan 8.230 nan 0.000 0.437 492 A N -1.361 121.448 122.820 -0.017 0.000 1.898 492 A HA -0.195 4.107 4.320 -0.031 0.000 0.214 492 A C 2.295 179.860 177.584 -0.032 0.000 1.183 492 A CA 1.316 53.347 52.037 -0.009 0.000 0.622 492 A CB -0.518 18.443 19.000 -0.065 0.000 0.824 492 A HN 0.468 nan 8.150 nan 0.000 0.444 493 E N -1.472 118.657 120.200 -0.118 0.000 2.153 493 E HA -0.187 4.144 4.350 -0.031 0.000 0.194 493 E C 0.120 176.376 176.600 -0.573 0.000 0.988 493 E CA 1.101 57.296 56.400 -0.341 0.000 0.811 493 E CB -0.099 29.358 29.700 -0.405 0.000 0.746 493 E HN 0.763 nan 8.360 nan 0.000 0.466 494 Y N -0.668 119.543 120.300 -0.148 0.000 2.734 494 Y HA 0.114 4.647 4.550 -0.028 0.000 0.278 494 Y C 1.306 177.157 175.900 -0.082 0.000 1.108 494 Y CA -0.336 57.622 58.100 -0.236 0.000 1.211 494 Y CB -0.043 38.077 38.460 -0.565 0.000 1.182 494 Y HN 0.188 nan 8.280 nan 0.000 0.547 495 H N 0.405 119.540 119.070 0.107 0.000 2.387 495 H HA -0.164 4.374 4.556 -0.031 0.000 0.299 495 H C 0.667 176.166 175.328 0.285 0.000 1.099 495 H CA 2.177 58.407 56.048 0.303 0.000 1.315 495 H CB 0.288 30.128 29.762 0.129 0.000 1.380 495 H HN 0.333 nan 8.280 nan 0.000 0.513 496 D N 0.545 120.878 120.400 -0.113 0.000 2.144 496 D HA -0.113 4.509 4.640 -0.031 0.000 0.199 496 D C 1.847 178.060 176.300 -0.145 0.000 0.984 496 D CA 1.070 54.964 54.000 -0.176 0.000 0.834 496 D CB -0.218 40.555 40.800 -0.046 0.000 0.955 496 D HN 0.523 nan 8.370 nan 0.000 0.465 497 D N -0.567 119.727 120.400 -0.177 0.000 2.120 497 D HA -0.070 4.552 4.640 -0.031 0.000 0.202 497 D C 1.882 178.012 176.300 -0.284 0.000 0.972 497 D CA 0.486 54.326 54.000 -0.266 0.000 0.837 497 D CB -0.281 40.277 40.800 -0.403 0.000 0.989 497 D HN 0.210 nan 8.370 nan 0.000 0.469 498 F N -0.007 119.830 119.950 -0.189 0.000 2.325 498 F HA 0.040 4.547 4.527 -0.032 0.000 0.299 498 F C 0.949 176.361 175.800 -0.648 0.000 1.090 498 F CA 0.442 58.179 58.000 -0.438 0.000 1.392 498 F CB -0.270 38.367 39.000 -0.604 0.000 1.053 498 F HN -0.175 nan 8.300 nan 0.000 0.521 499 F N 1.564 121.524 119.950 0.016 0.000 2.449 499 F HA 0.354 4.864 4.527 -0.028 0.000 0.329 499 F C -2.303 173.467 175.800 -0.050 0.000 1.245 499 F CA -2.751 55.245 58.000 -0.008 0.000 1.193 499 F CB -0.344 38.638 39.000 -0.031 0.000 1.425 499 F HN -0.258 nan 8.300 nan 0.000 0.544 500 P HA 0.123 nan 4.420 nan 0.000 0.275 500 P C 0.454 177.838 177.300 0.140 0.000 1.228 500 P CA -0.138 63.004 63.100 0.071 0.000 0.786 500 P CB 1.406 33.120 31.700 0.023 0.000 0.927 501 E N 1.120 121.392 120.200 0.120 0.000 2.150 501 E HA -0.116 4.216 4.350 -0.031 0.000 0.193 501 E C 1.641 178.305 176.600 0.105 0.000 0.985 501 E CA 1.537 58.004 56.400 0.112 0.000 0.814 501 E CB -0.506 29.247 29.700 0.087 0.000 0.752 501 E HN 0.583 nan 8.360 nan 0.000 0.466 502 S N 0.818 116.560 115.700 0.070 0.000 2.584 502 S HA 0.054 4.505 4.470 -0.031 0.000 0.240 502 S C 1.985 176.600 174.600 0.025 0.000 0.975 502 S CA 0.643 58.869 58.200 0.044 0.000 0.949 502 S CB -0.105 63.110 63.200 0.024 0.000 0.761 502 S HN 0.259 nan 8.310 nan 0.000 0.536 503 A N -0.040 122.797 122.820 0.028 0.000 2.121 503 A HA 0.211 4.512 4.320 -0.031 0.000 0.218 503 A C 0.424 177.853 177.584 -0.259 0.000 1.154 503 A CA 0.414 52.382 52.037 -0.115 0.000 0.679 503 A CB -0.480 18.419 19.000 -0.168 0.000 0.795 503 A HN 0.606 nan 8.150 nan 0.000 0.458 504 Y N -1.886 118.345 120.300 -0.116 0.000 2.376 504 Y HA 0.546 5.078 4.550 -0.029 0.000 0.325 504 Y C 0.373 176.229 175.900 -0.073 0.000 1.199 504 Y CA -0.645 57.376 58.100 -0.131 0.000 1.206 504 Y CB 1.260 39.517 38.460 -0.339 0.000 1.229 504 Y HN -0.080 nan 8.280 nan 0.000 0.480 505 V N 0.182 120.158 119.914 0.103 0.000 3.158 505 V HA 0.795 4.897 4.120 -0.031 0.000 0.311 505 V C -0.409 175.728 176.094 0.072 0.000 1.181 505 V CA -0.844 61.493 62.300 0.061 0.000 1.054 505 V CB 2.051 33.891 31.823 0.028 0.000 1.085 505 V HN 0.786 nan 8.190 nan 0.000 0.446 506 A N 0.952 123.804 122.820 0.053 0.000 2.524 506 A HA 0.854 5.156 4.320 -0.031 0.000 0.267 506 A C 0.311 177.919 177.584 0.041 0.000 0.881 506 A CA 0.665 52.731 52.037 0.049 0.000 1.077 506 A CB -0.062 18.965 19.000 0.044 0.000 1.220 506 A HN 2.503 nan 8.150 nan 0.000 0.488 507 A N 0.000 122.844 122.820 0.040 0.000 2.254 507 A HA 0.000 4.302 4.320 -0.031 0.000 0.244 507 A CA 0.000 52.058 52.037 0.034 0.000 0.836 507 A CB 0.000 19.023 19.000 0.038 0.000 0.831 507 A HN 0.000 nan 8.150 nan 0.000 0.486