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 2f5j_1_B DATA FIRST_RESID 156 DATA SEQUENCE VKVKIPEELK PWLVDDWDLI TRQKQLFYLP AKKNVDSILE DYANYKKSRX DATA SEQUENCE XXXXXXYAVN EVVAGIKEYF NVMLGTQLLY KFERPQYAEI LADHPDAPMS DATA SEQUENCE QVYGAPHLLR LFVRIGAMLA YTPLDEKSLA LLLNYLHDFL KYLAKNSATL DATA SEQUENCE FSASDYEVAP PEYHRK 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 156 V HA 0.000 nan 4.120 nan 0.000 0.244 156 V C 0.000 176.117 176.094 0.039 0.000 1.182 156 V CA 0.000 62.307 62.300 0.012 0.000 1.235 156 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 157 K N -0.728 119.705 120.400 0.055 0.000 3.224 157 K HA -0.101 4.220 4.320 0.001 0.000 0.270 157 K C -0.295 176.409 176.600 0.172 0.000 1.165 157 K CA 0.363 56.710 56.287 0.100 0.000 0.801 157 K CB -1.354 31.204 32.500 0.098 0.000 1.286 157 K HN 0.456 nan 8.250 nan 0.000 0.500 158 V N 1.599 121.592 119.914 0.131 0.000 2.385 158 V HA 0.175 4.295 4.120 0.001 0.000 0.269 158 V C 0.786 177.042 176.094 0.270 0.000 1.043 158 V CA -0.336 62.058 62.300 0.157 0.000 0.906 158 V CB 1.409 33.273 31.823 0.068 0.000 0.995 158 V HN 0.155 nan 8.190 nan 0.000 0.467 159 K N 5.911 126.640 120.400 0.547 0.000 2.234 159 K HA 0.408 4.729 4.320 0.001 0.000 0.277 159 K C -0.555 176.167 176.600 0.203 0.000 1.038 159 K CA -0.732 55.708 56.287 0.254 0.000 0.888 159 K CB 0.817 33.358 32.500 0.068 0.000 1.091 159 K HN 0.462 nan 8.250 nan 0.000 0.467 160 I N 6.554 127.191 120.570 0.112 0.000 2.471 160 I HA 0.134 4.304 4.170 0.001 0.000 0.286 160 I C -1.968 174.161 176.117 0.020 0.000 1.079 160 I CA -2.478 58.859 61.300 0.061 0.000 1.398 160 I CB 0.471 38.497 38.000 0.043 0.000 1.403 160 I HN 0.450 nan 8.210 nan 0.000 0.530 161 P HA -0.038 nan 4.420 nan 0.000 0.264 161 P C 0.800 178.083 177.300 -0.030 0.000 1.183 161 P CA 0.233 63.318 63.100 -0.025 0.000 0.763 161 P CB 0.754 32.427 31.700 -0.045 0.000 0.807 162 E N 3.506 123.691 120.200 -0.026 0.000 2.130 162 E HA -0.264 4.087 4.350 0.001 0.000 0.196 162 E C 1.515 178.100 176.600 -0.026 0.000 0.998 162 E CA 1.581 57.967 56.400 -0.024 0.000 0.806 162 E CB -0.246 29.440 29.700 -0.022 0.000 0.738 162 E HN 0.512 nan 8.360 nan 0.000 0.459 163 E N 0.187 120.369 120.200 -0.029 0.000 2.409 163 E HA -0.177 4.174 4.350 0.001 0.000 0.198 163 E C 1.702 178.282 176.600 -0.033 0.000 1.024 163 E CA 0.704 57.089 56.400 -0.026 0.000 0.861 163 E CB -0.170 29.513 29.700 -0.028 0.000 0.788 163 E HN 0.409 nan 8.360 nan 0.000 0.521 164 L N 0.066 121.255 121.223 -0.057 0.000 2.585 164 L HA 0.123 4.464 4.340 0.001 0.000 0.226 164 L C 2.163 179.013 176.870 -0.032 0.000 1.113 164 L CA 0.061 54.845 54.840 -0.093 0.000 0.876 164 L CB 0.111 42.063 42.059 -0.178 0.000 1.072 164 L HN -0.016 nan 8.230 nan 0.000 0.468 165 K N 0.608 120.993 120.400 -0.024 0.000 2.057 165 K HA -0.128 4.193 4.320 0.001 0.000 0.206 165 K C -0.547 176.036 176.600 -0.027 0.000 1.050 165 K CA 1.217 57.488 56.287 -0.026 0.000 0.935 165 K CB -0.955 31.526 32.500 -0.031 0.000 0.715 165 K HN 0.201 nan 8.250 nan 0.000 0.439 166 P HA -0.232 nan 4.420 nan 0.000 0.216 166 P C 0.821 178.121 177.300 -0.000 0.000 1.153 166 P CA 1.006 64.106 63.100 0.000 0.000 0.858 166 P CB -0.108 31.613 31.700 0.034 0.000 0.789 167 W N 0.396 121.645 121.300 -0.084 0.000 2.363 167 W HA -0.138 4.522 4.660 0.001 0.000 0.296 167 W C 1.550 178.041 176.519 -0.046 0.000 1.212 167 W CA 1.041 58.334 57.345 -0.086 0.000 1.260 167 W CB -0.774 28.561 29.460 -0.208 0.000 1.131 167 W HN -0.118 nan 8.180 nan 0.000 0.530 168 L N 0.416 121.504 121.223 -0.225 0.000 2.042 168 L HA -0.275 4.066 4.340 0.001 0.000 0.210 168 L C 2.425 179.167 176.870 -0.213 0.000 1.076 168 L CA 1.352 56.071 54.840 -0.201 0.000 0.749 168 L CB -1.126 40.902 42.059 -0.052 0.000 0.893 168 L HN -0.205 nan 8.230 nan 0.000 0.432 169 V N -0.501 119.300 119.914 -0.188 0.000 2.358 169 V HA -0.257 3.863 4.120 0.001 0.000 0.246 169 V C 2.046 178.059 176.094 -0.136 0.000 1.047 169 V CA 1.785 64.014 62.300 -0.118 0.000 1.035 169 V CB -0.513 31.245 31.823 -0.108 0.000 0.658 169 V HN 0.421 nan 8.190 nan 0.000 0.452 170 D N 0.024 120.214 120.400 -0.351 0.000 2.144 170 D HA -0.180 4.461 4.640 0.001 0.000 0.199 170 D C 1.902 177.780 176.300 -0.703 0.000 0.984 170 D CA 1.649 55.363 54.000 -0.477 0.000 0.834 170 D CB -0.316 40.179 40.800 -0.509 0.000 0.955 170 D HN 0.550 nan 8.370 nan 0.000 0.465 171 D N -0.414 119.385 120.400 -1.002 0.000 2.097 171 D HA -0.176 4.465 4.640 0.001 0.000 0.195 171 D C 2.014 178.188 176.300 -0.210 0.000 0.989 171 D CA 0.974 54.579 54.000 -0.658 0.000 0.827 171 D CB -0.350 40.160 40.800 -0.485 0.000 0.966 171 D HN 0.297 nan 8.370 nan 0.000 0.456 172 W N 1.036 122.137 121.300 -0.331 0.000 2.363 172 W HA -0.141 4.520 4.660 0.001 0.000 0.296 172 W C 1.835 178.115 176.519 -0.399 0.000 1.212 172 W CA 1.986 59.072 57.345 -0.431 0.000 1.260 172 W CB -0.532 28.738 29.460 -0.316 0.000 1.131 172 W HN 0.067 nan 8.180 nan 0.000 0.530 173 D N -0.061 120.212 120.400 -0.212 0.000 2.084 173 D HA -0.238 4.403 4.640 0.001 0.000 0.196 173 D C 2.273 178.317 176.300 -0.427 0.000 0.985 173 D CA 2.262 56.029 54.000 -0.390 0.000 0.826 173 D CB -0.487 40.247 40.800 -0.110 0.000 0.978 173 D HN 0.226 nan 8.370 nan 0.000 0.456 174 L N 0.270 121.287 121.223 -0.343 0.000 2.021 174 L HA -0.214 4.127 4.340 0.001 0.000 0.215 174 L C 2.377 179.146 176.870 -0.168 0.000 1.074 174 L CA 0.793 55.472 54.840 -0.268 0.000 0.760 174 L CB -0.407 41.385 42.059 -0.444 0.000 0.889 174 L HN 0.294 nan 8.230 nan 0.000 0.433 175 I N -1.147 119.330 120.570 -0.156 0.000 2.206 175 I HA -0.196 3.975 4.170 0.001 0.000 0.239 175 I C 2.479 178.387 176.117 -0.348 0.000 1.078 175 I CA 1.705 62.975 61.300 -0.050 0.000 1.367 175 I CB -1.381 36.669 38.000 0.083 0.000 1.078 175 I HN 0.217 nan 8.210 nan 0.000 0.413 176 T N 0.861 115.014 114.554 -0.669 0.000 2.896 176 T HA 0.004 4.355 4.350 0.001 0.000 0.263 176 T C 2.061 176.344 174.700 -0.694 0.000 1.050 176 T CA 0.985 62.611 62.100 -0.789 0.000 1.140 176 T CB 0.183 68.202 68.868 -1.415 0.000 0.877 176 T HN 0.270 nan 8.240 nan 0.000 0.457 177 R N 0.404 120.486 120.500 -0.696 0.000 2.103 177 R HA 0.218 4.559 4.340 0.001 0.000 0.212 177 R C 2.306 178.404 176.300 -0.337 0.000 1.107 177 R CA 0.462 56.276 56.100 -0.477 0.000 1.025 177 R CB -0.040 29.998 30.300 -0.437 0.000 0.929 177 R HN 0.346 nan 8.270 nan 0.000 0.456 178 Q N 0.898 120.513 119.800 -0.308 0.000 2.451 178 Q HA 0.053 4.394 4.340 0.001 0.000 0.206 178 Q C -0.333 175.552 176.000 -0.191 0.000 0.947 178 Q CA 0.072 55.755 55.803 -0.199 0.000 0.937 178 Q CB 0.517 29.167 28.738 -0.146 0.000 1.025 178 Q HN 0.006 nan 8.270 nan 0.000 0.511 179 K N 1.054 121.241 120.400 -0.354 0.000 3.096 179 K HA -0.181 4.139 4.320 0.001 0.000 0.266 179 K C -0.585 175.999 176.600 -0.026 0.000 1.043 179 K CA 0.839 56.809 56.287 -0.529 0.000 0.758 179 K CB -1.887 30.364 32.500 -0.416 0.000 1.260 179 K HN 0.463 nan 8.250 nan 0.000 0.481 180 Q N -0.359 119.482 119.800 0.067 0.000 2.169 180 Q HA 0.700 5.040 4.340 0.001 0.000 0.234 180 Q C 0.354 176.559 176.000 0.341 0.000 0.980 180 Q CA -0.818 55.115 55.803 0.216 0.000 0.941 180 Q CB 1.151 30.027 28.738 0.230 0.000 1.199 180 Q HN 0.223 nan 8.270 nan 0.000 0.496 181 L N 0.481 121.870 121.223 0.276 0.000 2.409 181 L HA 0.413 4.754 4.340 0.001 0.000 0.262 181 L C -0.659 176.315 176.870 0.173 0.000 0.992 181 L CA -0.932 54.048 54.840 0.234 0.000 0.817 181 L CB 1.588 43.631 42.059 -0.026 0.000 1.350 181 L HN 0.534 nan 8.230 nan 0.000 0.411 182 F N 1.771 121.689 119.950 -0.053 0.000 2.607 182 F HA -0.017 4.511 4.527 0.002 0.000 0.374 182 F C 0.037 175.792 175.800 -0.075 0.000 1.104 182 F CA 0.263 58.081 58.000 -0.304 0.000 1.296 182 F CB 0.209 39.152 39.000 -0.094 0.000 1.085 182 F HN 0.309 nan 8.300 nan 0.000 0.584 183 Y N 6.945 126.812 120.300 -0.723 0.000 2.537 183 Y HA 0.383 4.934 4.550 0.001 0.000 0.339 183 Y C -1.215 174.532 175.900 -0.254 0.000 1.066 183 Y CA -0.140 57.712 58.100 -0.413 0.000 1.357 183 Y CB 0.104 38.311 38.460 -0.422 0.000 1.175 183 Y HN 0.524 nan 8.280 nan 0.000 0.525 184 L N 8.350 129.363 121.223 -0.350 0.000 2.370 184 L HA 0.587 4.928 4.340 0.001 0.000 0.266 184 L C -2.096 174.572 176.870 -0.337 0.000 1.002 184 L CA -2.342 52.354 54.840 -0.239 0.000 0.818 184 L CB 1.383 43.291 42.059 -0.251 0.000 1.325 184 L HN 0.603 nan 8.230 nan 0.000 0.418 185 P HA 0.374 nan 4.420 nan 0.000 0.269 185 P C -1.059 176.210 177.300 -0.051 0.000 1.215 185 P CA -0.439 62.535 63.100 -0.210 0.000 0.780 185 P CB 0.486 32.020 31.700 -0.276 0.000 0.898 186 A N 1.957 124.796 122.820 0.031 0.000 2.425 186 A HA 0.146 4.467 4.320 0.001 0.000 0.249 186 A C 1.455 179.120 177.584 0.134 0.000 1.084 186 A CA -0.229 51.935 52.037 0.212 0.000 0.781 186 A CB 0.088 19.258 19.000 0.284 0.000 1.019 186 A HN 0.735 nan 8.150 nan 0.000 0.490 187 K N 0.688 121.173 120.400 0.141 0.000 2.148 187 K HA -0.066 4.255 4.320 0.001 0.000 0.204 187 K C 0.428 177.066 176.600 0.064 0.000 1.050 187 K CA 1.696 58.029 56.287 0.076 0.000 0.942 187 K CB -0.034 32.482 32.500 0.027 0.000 0.724 187 K HN 0.351 nan 8.250 nan 0.000 0.446 188 K N 2.193 122.650 120.400 0.095 0.000 2.621 188 K HA 0.142 4.462 4.320 0.001 0.000 0.233 188 K C -1.515 175.125 176.600 0.066 0.000 0.972 188 K CA -0.773 55.549 56.287 0.059 0.000 0.988 188 K CB 0.595 33.110 32.500 0.024 0.000 1.187 188 K HN 0.359 nan 8.250 nan 0.000 0.471 189 N N 1.503 120.231 118.700 0.047 0.000 2.424 189 N HA 0.016 4.757 4.740 0.001 0.000 0.257 189 N C 0.794 176.298 175.510 -0.010 0.000 1.250 189 N CA -0.464 52.602 53.050 0.026 0.000 0.946 189 N CB 0.495 38.996 38.487 0.025 0.000 1.175 189 N HN 0.064 nan 8.380 nan 0.000 0.477 190 V N 0.251 120.123 119.914 -0.070 0.000 2.324 190 V HA -0.274 3.847 4.120 0.001 0.000 0.250 190 V C 1.502 177.570 176.094 -0.043 0.000 1.060 190 V CA 2.156 64.377 62.300 -0.131 0.000 1.042 190 V CB -0.810 30.765 31.823 -0.414 0.000 0.650 190 V HN 0.657 nan 8.190 nan 0.000 0.450 191 D N 0.634 121.023 120.400 -0.019 0.000 2.103 191 D HA -0.168 4.472 4.640 0.001 0.000 0.190 191 D C 2.466 178.786 176.300 0.033 0.000 0.997 191 D CA 2.124 56.131 54.000 0.012 0.000 0.833 191 D CB -0.491 40.323 40.800 0.022 0.000 0.961 191 D HN 0.611 nan 8.370 nan 0.000 0.447 192 S N 0.384 116.105 115.700 0.036 0.000 2.368 192 S HA -0.143 4.327 4.470 0.001 0.000 0.225 192 S C 2.338 176.988 174.600 0.083 0.000 1.030 192 S CA 0.741 58.972 58.200 0.052 0.000 0.999 192 S CB -0.768 62.457 63.200 0.042 0.000 0.844 192 S HN 0.279 nan 8.310 nan 0.000 0.459 193 I N 1.672 122.294 120.570 0.086 0.000 2.208 193 I HA -0.172 3.999 4.170 0.001 0.000 0.245 193 I C 2.458 178.721 176.117 0.244 0.000 1.097 193 I CA 1.300 62.693 61.300 0.156 0.000 1.363 193 I CB -0.468 37.607 38.000 0.125 0.000 1.051 193 I HN 0.266 nan 8.210 nan 0.000 0.413 194 L N 0.155 121.481 121.223 0.171 0.000 2.093 194 L HA -0.205 4.136 4.340 0.001 0.000 0.208 194 L C 2.622 179.576 176.870 0.141 0.000 1.085 194 L CA 1.349 56.274 54.840 0.141 0.000 0.755 194 L CB -0.592 41.477 42.059 0.015 0.000 0.904 194 L HN 0.324 nan 8.230 nan 0.000 0.435 195 E N 0.332 120.594 120.200 0.103 0.000 2.072 195 E HA -0.239 4.112 4.350 0.001 0.000 0.191 195 E C 1.591 178.253 176.600 0.103 0.000 0.985 195 E CA 1.344 57.792 56.400 0.081 0.000 0.801 195 E CB 0.128 29.864 29.700 0.061 0.000 0.750 195 E HN 0.410 nan 8.360 nan 0.000 0.452 196 D N -0.096 120.389 120.400 0.143 0.000 2.104 196 D HA -0.204 4.437 4.640 0.001 0.000 0.194 196 D C 1.700 178.095 176.300 0.158 0.000 0.994 196 D CA 1.114 55.223 54.000 0.182 0.000 0.830 196 D CB -0.528 40.422 40.800 0.249 0.000 0.959 196 D HN 0.304 nan 8.370 nan 0.000 0.452 197 Y N 1.519 121.796 120.300 -0.039 0.000 2.145 197 Y HA -0.160 4.391 4.550 0.001 0.000 0.286 197 Y C 2.271 178.129 175.900 -0.070 0.000 1.145 197 Y CA 1.735 59.647 58.100 -0.314 0.000 1.148 197 Y CB -0.552 37.785 38.460 -0.205 0.000 0.981 197 Y HN -0.050 nan 8.280 nan 0.000 0.507 198 A N 0.595 123.374 122.820 -0.068 0.000 1.902 198 A HA -0.227 4.094 4.320 0.001 0.000 0.217 198 A C 2.083 179.613 177.584 -0.091 0.000 1.181 198 A CA 1.940 53.908 52.037 -0.116 0.000 0.623 198 A CB -0.834 18.162 19.000 -0.006 0.000 0.818 198 A HN 0.594 nan 8.150 nan 0.000 0.443 199 N N -1.338 117.355 118.700 -0.012 0.000 2.084 199 N HA -0.178 4.563 4.740 0.001 0.000 0.190 199 N C 1.574 177.097 175.510 0.022 0.000 1.030 199 N CA 1.695 54.755 53.050 0.016 0.000 0.849 199 N CB -0.718 37.802 38.487 0.055 0.000 1.012 199 N HN 0.648 nan 8.380 nan 0.000 0.423 200 Y N 2.105 122.344 120.300 -0.101 0.000 2.128 200 Y HA -0.206 4.345 4.550 0.001 0.000 0.284 200 Y C 1.967 177.773 175.900 -0.157 0.000 1.154 200 Y CA 1.706 59.754 58.100 -0.088 0.000 1.149 200 Y CB 0.051 38.483 38.460 -0.046 0.000 0.976 200 Y HN -0.092 nan 8.280 nan 0.000 0.505 201 K N 0.448 120.742 120.400 -0.175 0.000 2.148 201 K HA -0.123 4.198 4.320 0.001 0.000 0.204 201 K C 1.632 178.150 176.600 -0.138 0.000 1.050 201 K CA 1.415 57.576 56.287 -0.210 0.000 0.942 201 K CB -0.275 32.047 32.500 -0.298 0.000 0.724 201 K HN 0.377 nan 8.250 nan 0.000 0.446 202 K N 1.013 121.348 120.400 -0.109 0.000 2.487 202 K HA 0.025 4.346 4.320 0.001 0.000 0.192 202 K C 1.811 178.367 176.600 -0.073 0.000 1.027 202 K CA 0.156 56.402 56.287 -0.068 0.000 1.054 202 K CB 0.130 32.604 32.500 -0.044 0.000 0.824 202 K HN 0.010 nan 8.250 nan 0.000 0.510 203 S N 0.850 116.480 115.700 -0.116 0.000 2.380 203 S HA -0.177 4.294 4.470 0.001 0.000 0.229 203 S C 1.069 175.617 174.600 -0.087 0.000 1.043 203 S CA 1.256 59.383 58.200 -0.121 0.000 1.038 203 S CB 0.160 63.229 63.200 -0.219 0.000 0.872 203 S HN 0.259 nan 8.310 nan 0.000 0.456 213 A N -0.712 122.089 122.820 -0.033 0.000 4.069 213 A HA 0.734 5.055 4.320 0.001 0.000 0.188 213 A C 0.997 178.360 177.584 -0.369 0.000 0.718 213 A CA 0.285 52.227 52.037 -0.159 0.000 0.753 213 A CB -0.246 18.768 19.000 0.024 0.000 1.566 213 A HN -0.020 nan 8.150 nan 0.000 0.836 214 V N 1.806 121.584 119.914 -0.225 0.000 2.287 214 V HA -0.255 3.866 4.120 0.001 0.000 0.248 214 V C 2.184 178.203 176.094 -0.125 0.000 1.053 214 V CA 2.431 64.634 62.300 -0.162 0.000 1.027 214 V CB -1.251 30.565 31.823 -0.012 0.000 0.646 214 V HN 0.722 nan 8.190 nan 0.000 0.447 215 N N 0.264 118.912 118.700 -0.088 0.000 2.137 215 N HA -0.201 4.540 4.740 0.001 0.000 0.190 215 N C 1.824 177.279 175.510 -0.092 0.000 1.017 215 N CA 1.678 54.687 53.050 -0.067 0.000 0.859 215 N CB -0.320 38.141 38.487 -0.044 0.000 1.002 215 N HN 0.635 nan 8.380 nan 0.000 0.428 216 E N 0.380 120.500 120.200 -0.134 0.000 2.051 216 E HA -0.085 4.265 4.350 0.001 0.000 0.192 216 E C 2.035 178.537 176.600 -0.163 0.000 0.991 216 E CA 0.803 57.109 56.400 -0.157 0.000 0.799 216 E CB 0.015 29.591 29.700 -0.208 0.000 0.748 216 E HN 0.090 nan 8.360 nan 0.000 0.449 217 V N 1.004 120.785 119.914 -0.222 0.000 2.295 217 V HA -0.216 3.904 4.120 0.001 0.000 0.246 217 V C 2.371 178.375 176.094 -0.151 0.000 1.049 217 V CA 1.278 63.457 62.300 -0.201 0.000 1.024 217 V CB -0.328 31.346 31.823 -0.248 0.000 0.648 217 V HN 0.119 nan 8.190 nan 0.000 0.447 218 V N -0.028 119.812 119.914 -0.124 0.000 2.358 218 V HA -0.215 3.906 4.120 0.001 0.000 0.246 218 V C 2.631 178.680 176.094 -0.075 0.000 1.047 218 V CA 1.977 64.208 62.300 -0.114 0.000 1.035 218 V CB -0.737 31.060 31.823 -0.044 0.000 0.658 218 V HN 0.559 nan 8.190 nan 0.000 0.452 219 A N 0.075 122.861 122.820 -0.056 0.000 1.898 219 A HA -0.038 4.282 4.320 0.001 0.000 0.216 219 A C 2.390 179.975 177.584 0.002 0.000 1.181 219 A CA 1.754 53.776 52.037 -0.025 0.000 0.620 219 A CB -1.124 17.857 19.000 -0.031 0.000 0.819 219 A HN 0.521 nan 8.150 nan 0.000 0.442 220 G N 0.056 108.849 108.800 -0.013 0.000 2.418 220 G HA2 -0.183 3.778 3.960 0.001 0.000 0.217 220 G HA3 -0.183 3.778 3.960 0.001 0.000 0.217 220 G C 1.524 176.472 174.900 0.079 0.000 1.158 220 G CA 1.138 46.267 45.100 0.048 0.000 0.771 220 G HN 0.466 nan 8.290 nan 0.000 0.545 221 I N 0.487 121.037 120.570 -0.033 0.000 2.252 221 I HA -0.128 4.043 4.170 0.001 0.000 0.245 221 I C 2.674 178.833 176.117 0.070 0.000 1.102 221 I CA 1.528 62.802 61.300 -0.043 0.000 1.385 221 I CB -0.148 37.763 38.000 -0.148 0.000 1.064 221 I HN 0.171 nan 8.210 nan 0.000 0.414 222 K N 0.827 121.258 120.400 0.050 0.000 2.063 222 K HA -0.233 4.088 4.320 0.001 0.000 0.208 222 K C 2.143 178.835 176.600 0.153 0.000 1.048 222 K CA 1.482 57.830 56.287 0.101 0.000 0.928 222 K CB 0.002 32.531 32.500 0.050 0.000 0.713 222 K HN 0.138 nan 8.250 nan 0.000 0.442 223 E N -0.147 120.124 120.200 0.118 0.000 2.072 223 E HA -0.163 4.188 4.350 0.001 0.000 0.191 223 E C 2.001 178.606 176.600 0.008 0.000 0.985 223 E CA 1.249 57.681 56.400 0.054 0.000 0.801 223 E CB -0.242 29.464 29.700 0.009 0.000 0.750 223 E HN 0.415 nan 8.360 nan 0.000 0.452 224 Y N -0.352 119.938 120.300 -0.016 0.000 2.224 224 Y HA -0.184 4.366 4.550 0.001 0.000 0.289 224 Y C 2.157 178.029 175.900 -0.046 0.000 1.146 224 Y CA 1.124 59.192 58.100 -0.052 0.000 1.182 224 Y CB -0.515 37.891 38.460 -0.089 0.000 0.983 224 Y HN 0.074 nan 8.280 nan 0.000 0.524 225 F N 1.166 121.136 119.950 0.033 0.000 2.102 225 F HA -0.248 4.280 4.527 0.001 0.000 0.298 225 F C 2.010 177.787 175.800 -0.038 0.000 1.105 225 F CA 1.646 59.636 58.000 -0.016 0.000 1.239 225 F CB -0.442 38.562 39.000 0.006 0.000 0.991 225 F HN -0.032 nan 8.300 nan 0.000 0.474 226 N N 0.190 118.936 118.700 0.078 0.000 2.289 226 N HA -0.132 4.608 4.740 0.001 0.000 0.184 226 N C 1.897 177.340 175.510 -0.112 0.000 1.016 226 N CA 1.458 54.509 53.050 0.001 0.000 0.872 226 N CB -0.385 38.148 38.487 0.077 0.000 0.973 226 N HN 0.269 nan 8.380 nan 0.000 0.433 227 V N 0.575 120.400 119.914 -0.148 0.000 2.500 227 V HA 0.049 4.170 4.120 0.001 0.000 0.243 227 V C 2.068 178.036 176.094 -0.211 0.000 1.039 227 V CA 0.991 63.188 62.300 -0.171 0.000 1.053 227 V CB -0.152 31.545 31.823 -0.210 0.000 0.695 227 V HN 0.219 nan 8.190 nan 0.000 0.463 228 M N -0.579 118.867 119.600 -0.257 0.000 2.514 228 M HA 0.049 4.530 4.480 0.001 0.000 0.258 228 M C 2.081 178.144 176.300 -0.396 0.000 1.119 228 M CA 0.625 55.766 55.300 -0.266 0.000 1.111 228 M CB -0.059 32.426 32.600 -0.191 0.000 1.390 228 M HN 0.278 nan 8.290 nan 0.000 0.475 229 L N 0.786 121.643 121.223 -0.610 0.000 1.971 229 L HA -0.141 4.200 4.340 0.001 0.000 0.215 229 L C 2.059 178.536 176.870 -0.655 0.000 1.072 229 L CA 2.449 56.817 54.840 -0.787 0.000 0.758 229 L CB -1.500 39.915 42.059 -1.073 0.000 0.889 229 L HN 0.338 nan 8.230 nan 0.000 0.433 230 G N -1.857 106.583 108.800 -0.600 0.000 2.534 230 G HA2 -0.210 3.751 3.960 0.001 0.000 0.217 230 G HA3 -0.210 3.751 3.960 0.001 0.000 0.217 230 G C 1.500 176.139 174.900 -0.435 0.000 1.128 230 G CA 1.108 45.743 45.100 -0.774 0.000 0.784 230 G HN 0.606 nan 8.290 nan 0.000 0.542 231 T N -3.525 110.849 114.554 -0.300 0.000 3.042 231 T HA 0.171 4.522 4.350 0.001 0.000 0.245 231 T C 2.053 176.642 174.700 -0.186 0.000 1.029 231 T CA 0.812 62.795 62.100 -0.196 0.000 1.120 231 T CB 0.223 69.007 68.868 -0.142 0.000 0.917 231 T HN 0.161 nan 8.240 nan 0.000 0.467 232 Q N -0.184 119.486 119.800 -0.217 0.000 2.322 232 Q HA 0.512 4.853 4.340 0.001 0.000 0.250 232 Q C 1.446 177.320 176.000 -0.210 0.000 0.853 232 Q CA 0.230 55.925 55.803 -0.179 0.000 0.951 232 Q CB 0.530 29.180 28.738 -0.145 0.000 1.114 232 Q HN 0.464 nan 8.270 nan 0.000 0.523 233 L N 0.236 121.298 121.223 -0.268 0.000 2.769 233 L HA 0.375 4.716 4.340 0.001 0.000 0.240 233 L C -0.391 176.329 176.870 -0.250 0.000 1.163 233 L CA -0.014 54.680 54.840 -0.244 0.000 0.962 233 L CB 0.358 42.285 42.059 -0.220 0.000 1.258 233 L HN -0.017 nan 8.230 nan 0.000 0.513 234 L N -0.662 120.396 121.223 -0.276 0.000 2.329 234 L HA 0.431 4.772 4.340 0.001 0.000 0.279 234 L C -0.519 176.234 176.870 -0.194 0.000 1.014 234 L CA -0.767 53.964 54.840 -0.182 0.000 0.814 234 L CB 1.422 43.375 42.059 -0.176 0.000 1.257 234 L HN -0.067 nan 8.230 nan 0.000 0.424 235 Y N 1.429 121.804 120.300 0.126 0.000 2.314 235 Y HA 0.003 4.554 4.550 0.001 0.000 0.334 235 Y C 1.444 177.432 175.900 0.146 0.000 1.266 235 Y CA -0.049 58.135 58.100 0.141 0.000 1.391 235 Y CB 0.734 39.291 38.460 0.161 0.000 1.306 235 Y HN 0.562 nan 8.280 nan 0.000 0.558 236 K N 1.137 121.729 120.400 0.321 0.000 2.044 236 K HA -0.259 4.062 4.320 0.001 0.000 0.210 236 K C 1.787 178.549 176.600 0.269 0.000 1.049 236 K CA 1.834 58.260 56.287 0.231 0.000 0.927 236 K CB -0.331 32.290 32.500 0.201 0.000 0.713 236 K HN 0.715 nan 8.250 nan 0.000 0.443 237 F N 2.002 122.058 119.950 0.178 0.000 2.408 237 F HA -0.080 4.448 4.527 0.001 0.000 0.300 237 F C 1.296 177.270 175.800 0.289 0.000 1.090 237 F CA 1.329 59.442 58.000 0.188 0.000 1.427 237 F CB 0.162 39.238 39.000 0.127 0.000 1.070 237 F HN 0.161 nan 8.300 nan 0.000 0.549 238 E N -0.809 119.557 120.200 0.276 0.000 2.474 238 E HA -0.013 4.338 4.350 0.001 0.000 0.194 238 E C 2.061 178.794 176.600 0.222 0.000 1.041 238 E CA -0.099 56.451 56.400 0.250 0.000 0.874 238 E CB 0.106 30.013 29.700 0.345 0.000 0.914 238 E HN 0.412 nan 8.360 nan 0.000 0.498 239 R N 0.674 121.269 120.500 0.158 0.000 2.081 239 R HA -0.090 4.251 4.340 0.001 0.000 0.235 239 R C -0.626 175.767 176.300 0.155 0.000 1.131 239 R CA 1.306 57.505 56.100 0.165 0.000 0.960 239 R CB -1.066 29.297 30.300 0.106 0.000 0.856 239 R HN 0.116 nan 8.270 nan 0.000 0.436 240 P HA -0.216 nan 4.420 nan 0.000 0.215 240 P C 1.114 178.464 177.300 0.083 0.000 1.157 240 P CA 1.215 64.269 63.100 -0.077 0.000 0.868 240 P CB -0.039 31.371 31.700 -0.483 0.000 0.788 241 Q N -1.288 118.686 119.800 0.290 0.000 2.096 241 Q HA -0.253 4.088 4.340 0.001 0.000 0.204 241 Q C 2.169 178.301 176.000 0.220 0.000 0.982 241 Q CA 1.566 57.542 55.803 0.288 0.000 0.850 241 Q CB -0.709 28.163 28.738 0.222 0.000 0.901 241 Q HN 0.209 nan 8.270 nan 0.000 0.422 242 Y N 0.332 120.716 120.300 0.140 0.000 2.200 242 Y HA -0.124 4.427 4.550 0.001 0.000 0.290 242 Y C 2.044 177.995 175.900 0.084 0.000 1.137 242 Y CA 1.485 59.673 58.100 0.147 0.000 1.163 242 Y CB -0.639 37.896 38.460 0.125 0.000 0.988 242 Y HN 0.216 nan 8.280 nan 0.000 0.518 243 A N 0.580 123.363 122.820 -0.062 0.000 1.908 243 A HA -0.226 4.095 4.320 0.001 0.000 0.218 243 A C 2.119 179.616 177.584 -0.146 0.000 1.181 243 A CA 2.002 53.928 52.037 -0.185 0.000 0.627 243 A CB -0.783 18.175 19.000 -0.069 0.000 0.818 243 A HN 0.654 nan 8.150 nan 0.000 0.445 244 E N -0.429 119.738 120.200 -0.055 0.000 2.085 244 E HA -0.182 4.169 4.350 0.001 0.000 0.194 244 E C 1.927 178.506 176.600 -0.034 0.000 0.994 244 E CA 1.267 57.646 56.400 -0.035 0.000 0.801 244 E CB -0.332 29.377 29.700 0.015 0.000 0.743 244 E HN 0.705 nan 8.360 nan 0.000 0.453 245 I N 1.085 121.650 120.570 -0.008 0.000 2.163 245 I HA -0.329 3.842 4.170 0.001 0.000 0.243 245 I C 2.422 178.548 176.117 0.016 0.000 1.085 245 I CA 1.170 62.506 61.300 0.060 0.000 1.347 245 I CB -0.229 37.805 38.000 0.057 0.000 1.044 245 I HN 0.127 nan 8.210 nan 0.000 0.408 246 L N 0.299 121.435 121.223 -0.145 0.000 2.017 246 L HA -0.212 4.129 4.340 0.001 0.000 0.208 246 L C 2.762 179.571 176.870 -0.101 0.000 1.073 246 L CA 1.419 56.169 54.840 -0.150 0.000 0.745 246 L CB -0.734 41.152 42.059 -0.288 0.000 0.894 246 L HN 0.252 nan 8.230 nan 0.000 0.432 247 A N -0.753 121.998 122.820 -0.115 0.000 2.070 247 A HA -0.208 4.113 4.320 0.001 0.000 0.220 247 A C 1.708 179.212 177.584 -0.133 0.000 1.159 247 A CA 1.998 53.973 52.037 -0.104 0.000 0.656 247 A CB -0.363 18.581 19.000 -0.094 0.000 0.800 247 A HN 0.366 nan 8.150 nan 0.000 0.453 248 D N -1.811 118.484 120.400 -0.175 0.000 2.324 248 D HA 0.085 4.726 4.640 0.001 0.000 0.212 248 D C 0.201 176.101 176.300 -0.666 0.000 0.984 248 D CA 0.696 54.454 54.000 -0.402 0.000 0.885 248 D CB 0.102 40.636 40.800 -0.444 0.000 0.996 248 D HN 0.574 nan 8.370 nan 0.000 0.505 249 H N -0.058 118.984 119.070 -0.046 0.000 2.511 249 H HA 0.240 4.797 4.556 0.001 0.000 0.228 249 H C -2.474 172.838 175.328 -0.028 0.000 1.424 249 H CA -1.381 54.649 56.048 -0.030 0.000 1.321 249 H CB 0.744 30.491 29.762 -0.024 0.000 1.720 249 H HN 0.101 nan 8.280 nan 0.000 0.512 250 P HA 0.025 nan 4.420 nan 0.000 0.271 250 P C 0.465 177.778 177.300 0.021 0.000 1.216 250 P CA 0.392 63.493 63.100 0.002 0.000 0.776 250 P CB 1.573 33.257 31.700 -0.028 0.000 0.881 251 D N 0.396 120.807 120.400 0.019 0.000 2.531 251 D HA -0.241 4.399 4.640 0.001 0.000 0.176 251 D C 0.199 176.524 176.300 0.043 0.000 1.217 251 D CA 1.696 55.711 54.000 0.025 0.000 1.125 251 D CB -1.347 39.462 40.800 0.015 0.000 1.148 251 D HN 0.660 nan 8.370 nan 0.000 0.430 252 A N 0.627 123.484 122.820 0.061 0.000 2.561 252 A HA 0.334 4.654 4.320 0.001 0.000 0.251 252 A C -1.960 175.674 177.584 0.082 0.000 1.062 252 A CA -0.218 51.864 52.037 0.074 0.000 0.761 252 A CB 0.169 19.230 19.000 0.102 0.000 0.986 252 A HN 0.241 nan 8.150 nan 0.000 0.510 253 P HA 0.067 nan 4.420 nan 0.000 0.271 253 P C 0.927 178.327 177.300 0.167 0.000 1.218 253 P CA -0.362 62.803 63.100 0.109 0.000 0.780 253 P CB 0.503 32.261 31.700 0.095 0.000 0.901 254 M N 1.644 121.381 119.600 0.228 0.000 2.213 254 M HA -0.113 4.368 4.480 0.001 0.000 0.263 254 M C 1.848 178.448 176.300 0.499 0.000 1.062 254 M CA 1.929 57.456 55.300 0.379 0.000 1.105 254 M CB -1.908 30.854 32.600 0.270 0.000 1.385 254 M HN 0.467 nan 8.290 nan 0.000 0.417 255 S N -0.497 115.450 115.700 0.412 0.000 2.507 255 S HA -0.179 4.292 4.470 0.001 0.000 0.235 255 S C 1.736 176.397 174.600 0.103 0.000 0.988 255 S CA 1.065 59.391 58.200 0.210 0.000 0.944 255 S CB -0.481 62.806 63.200 0.144 0.000 0.762 255 S HN 0.677 nan 8.310 nan 0.000 0.526 256 Q N 0.316 120.189 119.800 0.120 0.000 2.376 256 Q HA 0.129 4.470 4.340 0.001 0.000 0.206 256 Q C 1.482 177.494 176.000 0.021 0.000 0.921 256 Q CA 0.566 56.402 55.803 0.055 0.000 0.911 256 Q CB 0.195 28.957 28.738 0.040 0.000 1.032 256 Q HN 0.515 nan 8.270 nan 0.000 0.510 257 V N -0.286 119.662 119.914 0.056 0.000 2.521 257 V HA 0.050 4.171 4.120 0.001 0.000 0.239 257 V C 0.569 176.591 176.094 -0.120 0.000 1.053 257 V CA 0.631 62.883 62.300 -0.079 0.000 1.073 257 V CB -0.290 31.468 31.823 -0.109 0.000 0.746 257 V HN 0.176 nan 8.190 nan 0.000 0.476 258 Y N 0.246 120.568 120.300 0.037 0.000 2.289 258 Y HA 0.620 5.171 4.550 0.002 0.000 0.332 258 Y C 0.957 176.785 175.900 -0.120 0.000 1.324 258 Y CA 0.572 58.635 58.100 -0.062 0.000 1.478 258 Y CB 0.405 38.857 38.460 -0.013 0.000 1.378 258 Y HN 0.167 nan 8.280 nan 0.000 0.558 259 G N -0.805 107.913 108.800 -0.136 0.000 3.247 259 G HA2 0.463 4.424 3.960 0.001 0.000 0.226 259 G HA3 0.463 4.424 3.960 0.001 0.000 0.226 259 G C 0.521 175.343 174.900 -0.129 0.000 1.220 259 G CA -0.300 44.721 45.100 -0.132 0.000 0.875 259 G HN 0.723 nan 8.290 nan 0.000 0.606 260 A N 0.258 123.004 122.820 -0.124 0.000 1.883 260 A HA 0.072 4.393 4.320 0.001 0.000 0.217 260 A C 0.420 178.123 177.584 0.198 0.000 1.186 260 A CA 2.628 54.585 52.037 -0.134 0.000 0.624 260 A CB -1.410 17.208 19.000 -0.636 0.000 0.822 260 A HN 0.402 nan 8.150 nan 0.000 0.444 261 P HA -0.176 nan 4.420 nan 0.000 0.215 261 P C 1.147 178.655 177.300 0.347 0.000 1.157 261 P CA 1.527 64.990 63.100 0.605 0.000 0.874 261 P CB -0.271 31.853 31.700 0.706 0.000 0.790 262 H N -1.377 117.831 119.070 0.230 0.000 2.428 262 H HA 0.015 4.572 4.556 0.001 0.000 0.296 262 H C 2.105 177.690 175.328 0.429 0.000 1.062 262 H CA 0.706 56.920 56.048 0.278 0.000 1.350 262 H CB -0.637 29.259 29.762 0.224 0.000 1.403 262 H HN 0.111 nan 8.280 nan 0.000 0.533 263 L N 0.817 122.283 121.223 0.405 0.000 2.012 263 L HA -0.197 4.144 4.340 0.001 0.000 0.210 263 L C 2.554 179.755 176.870 0.552 0.000 1.073 263 L CA 1.000 56.041 54.840 0.337 0.000 0.748 263 L CB -0.379 41.781 42.059 0.167 0.000 0.891 263 L HN 0.262 nan 8.230 nan 0.000 0.431 264 L N -0.364 121.169 121.223 0.517 0.000 2.042 264 L HA -0.291 4.050 4.340 0.001 0.000 0.210 264 L C 2.760 179.880 176.870 0.417 0.000 1.076 264 L CA 1.442 56.572 54.840 0.484 0.000 0.749 264 L CB -0.265 42.015 42.059 0.368 0.000 0.893 264 L HN 0.292 nan 8.230 nan 0.000 0.432 265 R N -0.653 120.039 120.500 0.321 0.000 2.139 265 R HA -0.244 4.097 4.340 0.001 0.000 0.243 265 R C 2.002 178.396 176.300 0.157 0.000 1.145 265 R CA 1.393 57.608 56.100 0.192 0.000 0.976 265 R CB -0.493 29.866 30.300 0.098 0.000 0.866 265 R HN 0.256 nan 8.270 nan 0.000 0.449 266 L N -0.142 121.208 121.223 0.210 0.000 2.042 266 L HA -0.124 4.217 4.340 0.001 0.000 0.210 266 L C 1.560 178.363 176.870 -0.112 0.000 1.076 266 L CA 1.759 56.615 54.840 0.027 0.000 0.749 266 L CB -0.396 41.675 42.059 0.021 0.000 0.893 266 L HN 0.034 nan 8.230 nan 0.000 0.432 267 F N -1.386 118.631 119.950 0.113 0.000 2.365 267 F HA -0.079 4.449 4.527 0.001 0.000 0.300 267 F C 2.286 178.112 175.800 0.043 0.000 1.090 267 F CA 0.995 59.040 58.000 0.074 0.000 1.408 267 F CB -0.716 38.342 39.000 0.097 0.000 1.060 267 F HN -0.120 nan 8.300 nan 0.000 0.534 268 V N -0.257 119.760 119.914 0.171 0.000 2.809 268 V HA -0.153 3.967 4.120 0.001 0.000 0.256 268 V C 2.083 178.194 176.094 0.029 0.000 1.080 268 V CA 1.543 63.898 62.300 0.091 0.000 1.102 268 V CB -0.439 31.431 31.823 0.078 0.000 0.705 268 V HN 0.295 nan 8.190 nan 0.000 0.475 269 R N -1.183 119.314 120.500 -0.005 0.000 2.287 269 R HA 0.316 4.657 4.340 0.001 0.000 0.197 269 R C 2.046 178.307 176.300 -0.065 0.000 0.900 269 R CA 0.178 56.256 56.100 -0.038 0.000 1.052 269 R CB 0.071 30.341 30.300 -0.051 0.000 1.117 269 R HN 0.374 nan 8.270 nan 0.000 0.568 270 I N 1.336 121.839 120.570 -0.112 0.000 2.530 270 I HA -0.148 4.023 4.170 0.001 0.000 0.257 270 I C 1.796 177.829 176.117 -0.139 0.000 1.179 270 I CA 1.124 62.322 61.300 -0.168 0.000 1.440 270 I CB -0.140 37.660 38.000 -0.334 0.000 1.087 270 I HN 0.204 nan 8.210 nan 0.000 0.440 271 G N -0.068 108.683 108.800 -0.082 0.000 2.615 271 G HA2 -0.155 3.805 3.960 0.001 0.000 0.213 271 G HA3 -0.155 3.805 3.960 0.001 0.000 0.213 271 G C 1.461 176.324 174.900 -0.063 0.000 1.135 271 G CA 0.721 45.787 45.100 -0.057 0.000 0.772 271 G HN 0.549 nan 8.290 nan 0.000 0.542 272 A N 0.190 122.965 122.820 -0.074 0.000 1.973 272 A HA 0.289 4.609 4.320 0.001 0.000 0.210 272 A C 2.357 179.876 177.584 -0.108 0.000 1.200 272 A CA 0.823 52.814 52.037 -0.077 0.000 0.707 272 A CB -0.138 18.824 19.000 -0.062 0.000 0.862 272 A HN 0.220 nan 8.150 nan 0.000 0.461 273 M N 0.763 120.302 119.600 -0.101 0.000 2.082 273 M HA -0.093 4.388 4.480 0.001 0.000 0.258 273 M C 1.098 177.302 176.300 -0.160 0.000 1.069 273 M CA 1.093 56.336 55.300 -0.095 0.000 1.102 273 M CB -1.794 30.772 32.600 -0.056 0.000 1.336 273 M HN 0.304 nan 8.290 nan 0.000 0.404 274 L N 0.873 122.004 121.223 -0.155 0.000 5.960 274 L HA -0.096 4.244 4.340 0.001 0.000 0.254 274 L C 1.460 178.269 176.870 -0.101 0.000 1.635 274 L CA -0.234 54.539 54.840 -0.111 0.000 0.818 274 L CB -1.442 40.563 42.059 -0.090 0.000 1.434 274 L HN 0.244 nan 8.230 nan 0.000 0.375 275 A N -1.557 121.155 122.820 -0.180 0.000 2.469 275 A HA 0.207 4.528 4.320 0.001 0.000 0.245 275 A C 1.437 178.922 177.584 -0.165 0.000 1.221 275 A CA -0.141 51.778 52.037 -0.196 0.000 0.946 275 A CB 0.138 18.978 19.000 -0.267 0.000 1.049 275 A HN 0.511 nan 8.150 nan 0.000 0.529 276 Y N -0.739 119.569 120.300 0.012 0.000 2.558 276 Y HA -0.023 4.528 4.550 0.001 0.000 0.273 276 Y C 2.525 178.433 175.900 0.012 0.000 1.100 276 Y CA 0.717 58.826 58.100 0.014 0.000 1.276 276 Y CB 0.157 38.629 38.460 0.020 0.000 1.196 276 Y HN 0.243 nan 8.280 nan 0.000 0.527 277 T N 1.424 116.063 114.554 0.141 0.000 2.803 277 T HA -0.115 4.236 4.350 0.001 0.000 0.269 277 T C -0.913 173.830 174.700 0.071 0.000 1.052 277 T CA 0.863 63.017 62.100 0.089 0.000 1.136 277 T CB -1.504 67.392 68.868 0.045 0.000 0.864 277 T HN 0.214 nan 8.240 nan 0.000 0.467 278 P HA 0.011 nan 4.420 nan 0.000 0.231 278 P C 1.131 178.466 177.300 0.058 0.000 1.154 278 P CA 0.659 63.790 63.100 0.052 0.000 0.762 278 P CB -0.501 31.224 31.700 0.041 0.000 0.790 279 L N -1.038 120.229 121.223 0.074 0.000 2.291 279 L HA 0.007 4.348 4.340 0.001 0.000 0.214 279 L C 0.944 177.846 176.870 0.052 0.000 1.120 279 L CA 0.962 55.839 54.840 0.062 0.000 0.799 279 L CB -0.342 41.757 42.059 0.066 0.000 0.925 279 L HN -0.036 nan 8.230 nan 0.000 0.446 280 D N -0.316 120.119 120.400 0.057 0.000 2.378 280 D HA 0.065 4.706 4.640 0.001 0.000 0.265 280 D C 0.963 177.295 176.300 0.054 0.000 1.229 280 D CA -0.233 53.800 54.000 0.054 0.000 0.914 280 D CB 0.936 41.773 40.800 0.062 0.000 1.140 280 D HN 0.284 nan 8.370 nan 0.000 0.516 281 E N 2.163 122.391 120.200 0.047 0.000 2.118 281 E HA -0.219 4.132 4.350 0.001 0.000 0.195 281 E C 1.050 177.681 176.600 0.051 0.000 0.992 281 E CA 1.030 57.457 56.400 0.046 0.000 0.804 281 E CB 0.132 29.855 29.700 0.038 0.000 0.741 281 E HN 0.281 nan 8.360 nan 0.000 0.458 282 K N 0.676 121.108 120.400 0.052 0.000 2.031 282 K HA -0.003 4.318 4.320 0.001 0.000 0.205 282 K C 2.500 179.144 176.600 0.075 0.000 1.049 282 K CA 1.317 57.638 56.287 0.057 0.000 0.939 282 K CB -0.128 32.402 32.500 0.049 0.000 0.717 282 K HN 0.023 nan 8.250 nan 0.000 0.438 283 S N 1.810 117.558 115.700 0.081 0.000 2.368 283 S HA -0.086 4.385 4.470 0.001 0.000 0.225 283 S C 1.897 176.549 174.600 0.088 0.000 1.030 283 S CA 0.753 59.012 58.200 0.099 0.000 0.999 283 S CB -0.239 63.023 63.200 0.103 0.000 0.844 283 S HN 0.223 nan 8.310 nan 0.000 0.459 284 L N 1.160 122.425 121.223 0.071 0.000 1.971 284 L HA -0.273 4.068 4.340 0.001 0.000 0.215 284 L C 2.674 179.589 176.870 0.076 0.000 1.072 284 L CA 1.756 56.632 54.840 0.060 0.000 0.758 284 L CB -0.773 41.317 42.059 0.051 0.000 0.889 284 L HN 0.376 nan 8.230 nan 0.000 0.433 285 A N -0.288 122.581 122.820 0.080 0.000 1.859 285 A HA -0.298 4.022 4.320 0.001 0.000 0.217 285 A C 2.232 179.885 177.584 0.114 0.000 1.198 285 A CA 2.110 54.201 52.037 0.089 0.000 0.629 285 A CB -1.071 17.974 19.000 0.075 0.000 0.830 285 A HN 0.516 nan 8.150 nan 0.000 0.446 286 L N -0.855 120.446 121.223 0.129 0.000 2.127 286 L HA -0.169 4.172 4.340 0.001 0.000 0.211 286 L C 2.553 179.586 176.870 0.270 0.000 1.089 286 L CA 1.389 56.343 54.840 0.190 0.000 0.757 286 L CB -0.154 42.030 42.059 0.208 0.000 0.899 286 L HN 0.551 nan 8.230 nan 0.000 0.434 287 L N -1.249 120.086 121.223 0.187 0.000 2.068 287 L HA -0.184 4.157 4.340 0.001 0.000 0.204 287 L C 2.463 179.421 176.870 0.148 0.000 1.076 287 L CA 0.851 55.791 54.840 0.166 0.000 0.753 287 L CB -0.091 42.002 42.059 0.058 0.000 0.910 287 L HN 0.229 nan 8.230 nan 0.000 0.439 288 L N 0.850 122.130 121.223 0.095 0.000 2.042 288 L HA -0.254 4.087 4.340 0.001 0.000 0.210 288 L C 2.382 179.323 176.870 0.118 0.000 1.076 288 L CA 1.614 56.481 54.840 0.045 0.000 0.749 288 L CB -1.480 40.643 42.059 0.108 0.000 0.893 288 L HN 0.354 nan 8.230 nan 0.000 0.432 289 N N -1.447 117.354 118.700 0.169 0.000 2.149 289 N HA -0.237 4.504 4.740 0.001 0.000 0.188 289 N C 1.924 177.487 175.510 0.087 0.000 1.019 289 N CA 1.378 54.507 53.050 0.132 0.000 0.857 289 N CB -0.465 38.047 38.487 0.041 0.000 0.997 289 N HN 0.401 nan 8.380 nan 0.000 0.426 290 Y N 1.033 121.406 120.300 0.122 0.000 2.220 290 Y HA 0.053 4.603 4.550 0.001 0.000 0.291 290 Y C 2.278 178.257 175.900 0.131 0.000 1.129 290 Y CA 0.708 58.896 58.100 0.146 0.000 1.161 290 Y CB -0.127 38.403 38.460 0.117 0.000 0.997 290 Y HN -0.021 nan 8.280 nan 0.000 0.522 291 L N -1.338 120.012 121.223 0.211 0.000 2.109 291 L HA -0.226 4.115 4.340 0.001 0.000 0.207 291 L C 2.296 179.209 176.870 0.071 0.000 1.086 291 L CA 0.952 55.890 54.840 0.162 0.000 0.760 291 L CB -0.615 41.509 42.059 0.107 0.000 0.910 291 L HN 0.338 nan 8.230 nan 0.000 0.437 292 H N -0.511 118.637 119.070 0.130 0.000 2.357 292 H HA -0.182 4.375 4.556 0.001 0.000 0.301 292 H C 1.820 177.175 175.328 0.045 0.000 1.082 292 H CA 1.802 57.887 56.048 0.062 0.000 1.342 292 H CB -0.202 29.591 29.762 0.053 0.000 1.389 292 H HN 0.342 nan 8.280 nan 0.000 0.511 293 D N 0.028 120.549 120.400 0.202 0.000 2.123 293 D HA -0.186 4.455 4.640 0.001 0.000 0.196 293 D C 2.095 178.499 176.300 0.173 0.000 0.992 293 D CA 0.819 54.931 54.000 0.187 0.000 0.833 293 D CB -0.283 40.632 40.800 0.192 0.000 0.954 293 D HN 0.160 nan 8.370 nan 0.000 0.455 294 F N 0.546 120.427 119.950 -0.114 0.000 2.146 294 F HA -0.024 4.504 4.527 0.001 0.000 0.298 294 F C 1.920 177.548 175.800 -0.287 0.000 1.096 294 F CA 1.064 58.782 58.000 -0.471 0.000 1.275 294 F CB -0.376 38.237 39.000 -0.645 0.000 1.008 294 F HN -0.002 nan 8.300 nan 0.000 0.480 295 L N 0.204 121.224 121.223 -0.338 0.000 2.042 295 L HA -0.263 4.078 4.340 0.001 0.000 0.210 295 L C 2.428 179.164 176.870 -0.223 0.000 1.076 295 L CA 1.714 56.318 54.840 -0.393 0.000 0.749 295 L CB -0.613 41.315 42.059 -0.218 0.000 0.893 295 L HN 0.076 nan 8.230 nan 0.000 0.432 296 K N -1.259 119.092 120.400 -0.083 0.000 2.211 296 K HA -0.219 4.102 4.320 0.001 0.000 0.203 296 K C 2.022 178.601 176.600 -0.035 0.000 1.050 296 K CA 1.339 57.607 56.287 -0.031 0.000 0.945 296 K CB -0.223 32.298 32.500 0.034 0.000 0.732 296 K HN 0.227 nan 8.250 nan 0.000 0.451 297 Y N 1.642 121.828 120.300 -0.190 0.000 2.163 297 Y HA -0.152 4.398 4.550 0.001 0.000 0.288 297 Y C 1.730 177.452 175.900 -0.297 0.000 1.136 297 Y CA 1.238 59.208 58.100 -0.216 0.000 1.147 297 Y CB -0.117 38.245 38.460 -0.164 0.000 0.987 297 Y HN -0.103 nan 8.280 nan 0.000 0.509 298 L N -0.119 120.903 121.223 -0.337 0.000 2.012 298 L HA -0.248 4.093 4.340 0.001 0.000 0.210 298 L C 2.838 179.650 176.870 -0.098 0.000 1.073 298 L CA 1.242 55.918 54.840 -0.274 0.000 0.748 298 L CB -1.183 40.735 42.059 -0.235 0.000 0.891 298 L HN 0.352 nan 8.230 nan 0.000 0.431 299 A N 1.372 124.123 122.820 -0.114 0.000 1.873 299 A HA -0.265 4.056 4.320 0.001 0.000 0.218 299 A C 2.315 179.845 177.584 -0.089 0.000 1.193 299 A CA 2.374 54.363 52.037 -0.081 0.000 0.629 299 A CB -0.585 18.364 19.000 -0.084 0.000 0.826 299 A HN 0.565 nan 8.150 nan 0.000 0.447 300 K N -1.271 119.050 120.400 -0.133 0.000 2.288 300 K HA -0.019 4.302 4.320 0.001 0.000 0.201 300 K C 0.575 177.069 176.600 -0.177 0.000 1.048 300 K CA 1.325 57.533 56.287 -0.130 0.000 0.956 300 K CB -0.240 32.190 32.500 -0.117 0.000 0.746 300 K HN 0.329 nan 8.250 nan 0.000 0.461 301 N N 1.602 120.141 118.700 -0.269 0.000 2.276 301 N HA 0.003 4.744 4.740 0.001 0.000 0.212 301 N C 0.883 176.277 175.510 -0.192 0.000 1.127 301 N CA 0.537 53.410 53.050 -0.295 0.000 0.834 301 N CB 0.726 38.904 38.487 -0.514 0.000 1.014 301 N HN 0.384 nan 8.380 nan 0.000 0.491 302 S N 0.139 115.799 115.700 -0.067 0.000 2.419 302 S HA -0.134 4.337 4.470 0.001 0.000 0.235 302 S C 2.061 176.645 174.600 -0.027 0.000 1.019 302 S CA 0.967 59.222 58.200 0.092 0.000 0.982 302 S CB -0.127 63.141 63.200 0.113 0.000 0.789 302 S HN 0.293 nan 8.310 nan 0.000 0.490 303 A N 1.201 123.979 122.820 -0.070 0.000 2.014 303 A HA 0.017 4.338 4.320 0.001 0.000 0.218 303 A C 2.376 179.898 177.584 -0.103 0.000 1.163 303 A CA 1.837 53.833 52.037 -0.069 0.000 0.652 303 A CB -1.186 17.782 19.000 -0.053 0.000 0.808 303 A HN 0.623 nan 8.150 nan 0.000 0.449 304 T N -1.739 112.728 114.554 -0.144 0.000 3.031 304 T HA 0.145 4.496 4.350 0.001 0.000 0.254 304 T C 1.697 176.256 174.700 -0.235 0.000 1.060 304 T CA 0.927 62.931 62.100 -0.159 0.000 1.135 304 T CB -0.265 68.516 68.868 -0.145 0.000 0.896 304 T HN 0.301 nan 8.240 nan 0.000 0.472 305 L N -0.810 120.179 121.223 -0.389 0.000 2.202 305 L HA 0.401 4.742 4.340 0.001 0.000 0.205 305 L C -0.053 176.300 176.870 -0.862 0.000 1.083 305 L CA 0.385 54.806 54.840 -0.698 0.000 0.790 305 L CB 0.096 41.508 42.059 -1.077 0.000 0.942 305 L HN 0.207 nan 8.230 nan 0.000 0.452 306 F N -0.358 119.324 119.950 -0.447 0.000 2.382 306 F HA 0.479 5.006 4.527 0.001 0.000 0.361 306 F C 0.120 175.389 175.800 -0.885 0.000 1.109 306 F CA -0.525 56.887 58.000 -0.980 0.000 1.031 306 F CB 1.684 39.753 39.000 -1.552 0.000 1.234 306 F HN -0.267 nan 8.300 nan 0.000 0.445 307 S N 1.520 116.977 115.700 -0.406 0.000 2.535 307 S HA 0.619 5.090 4.470 0.001 0.000 0.272 307 S C 0.374 175.172 174.600 0.329 0.000 1.149 307 S CA -0.082 58.102 58.200 -0.026 0.000 0.888 307 S CB 1.452 64.650 63.200 -0.004 0.000 1.110 307 S HN 0.724 nan 8.310 nan 0.000 0.463 308 A N 2.703 125.727 122.820 0.341 0.000 2.125 308 A HA 0.010 4.330 4.320 0.001 0.000 0.219 308 A C 2.170 179.901 177.584 0.245 0.000 1.156 308 A CA 2.022 54.212 52.037 0.256 0.000 0.671 308 A CB -1.058 18.019 19.000 0.128 0.000 0.794 308 A HN 1.602 nan 8.150 nan 0.000 0.459 309 S N -0.294 115.506 115.700 0.166 0.000 2.474 309 S HA -0.106 4.365 4.470 0.001 0.000 0.235 309 S C 0.804 175.416 174.600 0.020 0.000 0.997 309 S CA 1.162 59.403 58.200 0.068 0.000 0.949 309 S CB -0.267 62.940 63.200 0.011 0.000 0.766 309 S HN 0.529 nan 8.310 nan 0.000 0.517 310 D N 0.057 120.523 120.400 0.109 0.000 2.328 310 D HA 0.214 4.854 4.640 0.001 0.000 0.221 310 D C -0.744 175.400 176.300 -0.260 0.000 1.072 310 D CA 0.215 54.110 54.000 -0.176 0.000 0.850 310 D CB 0.116 40.784 40.800 -0.219 0.000 0.922 310 D HN 0.437 nan 8.370 nan 0.000 0.516 311 Y N 0.611 120.884 120.300 -0.046 0.000 2.549 311 Y HA 0.430 4.981 4.550 0.001 0.000 0.339 311 Y C 0.264 176.187 175.900 0.038 0.000 1.053 311 Y CA -1.197 56.929 58.100 0.043 0.000 1.105 311 Y CB 1.740 40.296 38.460 0.159 0.000 1.258 311 Y HN -0.293 nan 8.280 nan 0.000 0.478 312 E N 0.782 121.114 120.200 0.220 0.000 2.290 312 E HA 0.421 4.771 4.350 0.001 0.000 0.274 312 E C -1.628 175.060 176.600 0.147 0.000 0.889 312 E CA -0.875 55.618 56.400 0.156 0.000 0.760 312 E CB 2.462 32.255 29.700 0.154 0.000 1.206 312 E HN 0.536 nan 8.360 nan 0.000 0.419 313 V N 3.383 123.370 119.914 0.123 0.000 2.681 313 V HA 0.128 4.248 4.120 0.001 0.000 0.306 313 V C 0.019 176.186 176.094 0.122 0.000 1.077 313 V CA 0.994 63.367 62.300 0.121 0.000 1.224 313 V CB 0.283 32.163 31.823 0.095 0.000 0.879 313 V HN 0.734 nan 8.190 nan 0.000 0.494 314 A N 9.600 132.515 122.820 0.157 0.000 2.401 314 A HA 0.672 4.993 4.320 0.001 0.000 0.259 314 A C -1.909 175.814 177.584 0.232 0.000 1.103 314 A CA -1.188 50.907 52.037 0.097 0.000 0.789 314 A CB 0.213 19.201 19.000 -0.022 0.000 1.035 314 A HN 0.839 nan 8.150 nan 0.000 0.491 315 P HA 0.221 nan 4.420 nan 0.000 0.274 315 P C -2.285 175.206 177.300 0.317 0.000 1.256 315 P CA -1.374 61.851 63.100 0.208 0.000 0.795 315 P CB 0.164 31.949 31.700 0.142 0.000 1.038 316 P HA -0.151 nan 4.420 nan 0.000 0.219 316 P C 1.066 178.502 177.300 0.227 0.000 1.146 316 P CA 1.516 64.748 63.100 0.221 0.000 0.808 316 P CB -0.026 31.738 31.700 0.107 0.000 0.779 317 E N -1.946 118.365 120.200 0.185 0.000 2.150 317 E HA -0.187 4.164 4.350 0.001 0.000 0.193 317 E C 1.823 178.511 176.600 0.145 0.000 0.985 317 E CA 0.837 57.319 56.400 0.136 0.000 0.814 317 E CB -1.102 28.660 29.700 0.103 0.000 0.752 317 E HN 0.362 nan 8.360 nan 0.000 0.466 318 Y N 0.789 121.132 120.300 0.072 0.000 2.200 318 Y HA -0.219 4.332 4.550 0.001 0.000 0.290 318 Y C 2.119 178.000 175.900 -0.032 0.000 1.137 318 Y CA 1.765 59.852 58.100 -0.022 0.000 1.163 318 Y CB 0.031 38.442 38.460 -0.082 0.000 0.988 318 Y HN 0.175 nan 8.280 nan 0.000 0.518 319 H N -0.555 118.635 119.070 0.201 0.000 2.423 319 H HA -0.112 4.445 4.556 0.001 0.000 0.297 319 H C 2.325 177.673 175.328 0.033 0.000 1.075 319 H CA 1.437 57.586 56.048 0.167 0.000 1.342 319 H CB -0.008 29.891 29.762 0.229 0.000 1.395 319 H HN 0.267 nan 8.280 nan 0.000 0.530 320 R N 1.651 122.236 120.500 0.143 0.000 2.148 320 R HA -0.152 4.189 4.340 0.001 0.000 0.230 320 R C 0.794 177.097 176.300 0.005 0.000 1.120 320 R CA 1.745 57.885 56.100 0.067 0.000 0.902 320 R CB -0.154 30.174 30.300 0.048 0.000 0.839 320 R HN 0.381 nan 8.270 nan 0.000 0.431 321 K N 0.000 120.367 120.400 -0.055 0.000 2.780 321 K HA 0.000 4.321 4.320 0.001 0.000 0.191 321 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 321 K CB 0.000 32.397 32.500 -0.171 0.000 1.064 321 K HN 0.000 nan 8.250 nan 0.000 0.543