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 2rid_1_A DATA FIRST_RESID 209 DATA SEQUENCE QQVEALQGQV QHLQAAFSQY KKVELFPNGQ SVGEKIFKTA GFVKPFTEAQ DATA SEQUENCE LLcTQAGGQL ASPRSAAENA ALQQLVVAKN EAAFLSMTDS KTEGKFTYPT DATA SEQUENCE GESLVYSNWA PGEPNDDGGS EDcVEIFTNG KWNDRAcGEK RLVVcEF 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 209 Q HA 0.000 nan 4.340 nan 0.000 0.214 209 Q C 0.000 175.990 176.000 -0.017 0.000 1.003 209 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 209 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 210 Q N 1.127 120.918 119.800 -0.016 0.000 2.124 210 Q HA -0.064 4.278 4.340 0.004 0.000 0.202 210 Q C 1.991 177.978 176.000 -0.022 0.000 0.977 210 Q CA 2.078 57.870 55.803 -0.018 0.000 0.850 210 Q CB 0.134 28.862 28.738 -0.015 0.000 0.901 210 Q HN 0.270 nan 8.270 nan 0.000 0.429 211 V N 0.894 120.796 119.914 -0.020 0.000 2.295 211 V HA -0.265 3.857 4.120 0.004 0.000 0.246 211 V C 2.167 178.244 176.094 -0.028 0.000 1.049 211 V CA 2.081 64.368 62.300 -0.022 0.000 1.024 211 V CB -0.510 31.302 31.823 -0.018 0.000 0.648 211 V HN 0.329 nan 8.190 nan 0.000 0.447 212 E N 0.601 120.785 120.200 -0.027 0.000 2.077 212 E HA -0.185 4.168 4.350 0.004 0.000 0.193 212 E C 2.126 178.699 176.600 -0.046 0.000 0.989 212 E CA 1.719 58.099 56.400 -0.033 0.000 0.800 212 E CB -0.511 29.173 29.700 -0.026 0.000 0.746 212 E HN 0.517 nan 8.360 nan 0.000 0.452 213 A N 0.431 123.226 122.820 -0.042 0.000 1.845 213 A HA -0.151 4.172 4.320 0.004 0.000 0.215 213 A C 2.223 179.769 177.584 -0.063 0.000 1.195 213 A CA 1.586 53.593 52.037 -0.050 0.000 0.616 213 A CB -1.045 17.935 19.000 -0.034 0.000 0.832 213 A HN 0.379 nan 8.150 nan 0.000 0.443 214 L N -0.076 121.119 121.223 -0.047 0.000 2.081 214 L HA -0.233 4.110 4.340 0.004 0.000 0.212 214 L C 2.547 179.382 176.870 -0.058 0.000 1.080 214 L CA 2.626 57.438 54.840 -0.046 0.000 0.754 214 L CB -0.636 41.403 42.059 -0.034 0.000 0.893 214 L HN 0.646 nan 8.230 nan 0.000 0.433 215 Q N -1.361 118.403 119.800 -0.059 0.000 2.167 215 Q HA -0.111 4.232 4.340 0.004 0.000 0.202 215 Q C 2.032 177.971 176.000 -0.102 0.000 0.970 215 Q CA 1.297 57.063 55.803 -0.062 0.000 0.855 215 Q CB -0.303 28.406 28.738 -0.047 0.000 0.911 215 Q HN 0.596 nan 8.270 nan 0.000 0.438 216 G N 0.278 108.988 108.800 -0.150 0.000 2.402 216 G HA2 -0.259 3.704 3.960 0.004 0.000 0.216 216 G HA3 -0.259 3.704 3.960 0.004 0.000 0.216 216 G C 1.235 175.889 174.900 -0.411 0.000 1.162 216 G CA 0.551 45.469 45.100 -0.303 0.000 0.777 216 G HN 0.355 nan 8.290 nan 0.000 0.539 217 Q N -0.214 119.459 119.800 -0.212 0.000 2.079 217 Q HA -0.050 4.293 4.340 0.004 0.000 0.200 217 Q C 2.879 178.860 176.000 -0.032 0.000 0.974 217 Q CA 1.260 57.005 55.803 -0.097 0.000 0.840 217 Q CB -0.224 28.490 28.738 -0.041 0.000 0.898 217 Q HN 0.386 nan 8.270 nan 0.000 0.430 218 V N 1.175 121.063 119.914 -0.044 0.000 2.343 218 V HA -0.276 3.846 4.120 0.004 0.000 0.247 218 V C 2.110 178.213 176.094 0.015 0.000 1.051 218 V CA 1.831 64.122 62.300 -0.015 0.000 1.036 218 V CB -0.485 31.322 31.823 -0.027 0.000 0.654 218 V HN 0.383 nan 8.190 nan 0.000 0.451 219 Q N -1.165 118.632 119.800 -0.004 0.000 2.167 219 Q HA -0.166 4.176 4.340 0.004 0.000 0.202 219 Q C 2.118 178.208 176.000 0.150 0.000 0.970 219 Q CA 1.420 57.251 55.803 0.047 0.000 0.855 219 Q CB -0.179 28.569 28.738 0.016 0.000 0.911 219 Q HN 0.763 nan 8.270 nan 0.000 0.438 220 H N -0.408 118.678 119.070 0.027 0.000 2.428 220 H HA -0.089 4.469 4.556 0.004 0.000 0.296 220 H C 1.986 177.343 175.328 0.050 0.000 1.062 220 H CA 0.464 56.533 56.048 0.034 0.000 1.350 220 H CB 0.354 30.131 29.762 0.025 0.000 1.403 220 H HN 0.111 nan 8.280 nan 0.000 0.533 221 L N 1.109 122.433 121.223 0.169 0.000 2.109 221 L HA -0.142 4.200 4.340 0.004 0.000 0.207 221 L C 2.134 179.096 176.870 0.154 0.000 1.086 221 L CA 1.423 56.335 54.840 0.120 0.000 0.760 221 L CB -0.313 41.779 42.059 0.055 0.000 0.910 221 L HN 0.186 nan 8.230 nan 0.000 0.437 222 Q N -0.822 119.062 119.800 0.139 0.000 2.084 222 Q HA -0.180 4.162 4.340 0.004 0.000 0.202 222 Q C 2.240 178.356 176.000 0.193 0.000 0.978 222 Q CA 1.630 57.537 55.803 0.173 0.000 0.844 222 Q CB -0.308 28.500 28.738 0.117 0.000 0.898 222 Q HN 0.683 nan 8.270 nan 0.000 0.426 223 A N 1.016 123.925 122.820 0.150 0.000 1.873 223 A HA -0.108 4.214 4.320 0.004 0.000 0.215 223 A C 2.290 179.949 177.584 0.124 0.000 1.186 223 A CA 1.579 53.684 52.037 0.113 0.000 0.616 223 A CB -0.822 18.230 19.000 0.087 0.000 0.823 223 A HN 0.399 nan 8.150 nan 0.000 0.442 224 A N -1.284 121.629 122.820 0.156 0.000 1.902 224 A HA -0.038 4.284 4.320 0.004 0.000 0.217 224 A C 2.053 179.809 177.584 0.286 0.000 1.181 224 A CA 1.654 53.814 52.037 0.206 0.000 0.623 224 A CB -0.702 18.398 19.000 0.167 0.000 0.818 224 A HN 0.698 nan 8.150 nan 0.000 0.443 225 F N 0.763 120.780 119.950 0.111 0.000 2.146 225 F HA -0.091 4.438 4.527 0.005 0.000 0.298 225 F C 2.641 178.509 175.800 0.114 0.000 1.096 225 F CA 1.604 59.666 58.000 0.103 0.000 1.275 225 F CB -0.523 38.505 39.000 0.046 0.000 1.008 225 F HN 0.225 nan 8.300 nan 0.000 0.480 226 S N -0.328 115.349 115.700 -0.038 0.000 2.382 226 S HA -0.280 4.192 4.470 0.004 0.000 0.228 226 S C 2.179 176.689 174.600 -0.150 0.000 1.027 226 S CA 1.619 59.732 58.200 -0.145 0.000 0.991 226 S CB -0.603 62.597 63.200 -0.001 0.000 0.823 226 S HN 0.714 nan 8.310 nan 0.000 0.469 227 Q N -1.101 118.662 119.800 -0.061 0.000 2.046 227 Q HA -0.141 4.201 4.340 0.004 0.000 0.200 227 Q C 1.669 177.558 176.000 -0.185 0.000 0.975 227 Q CA 1.657 57.397 55.803 -0.105 0.000 0.836 227 Q CB -0.327 28.364 28.738 -0.077 0.000 0.896 227 Q HN 0.727 nan 8.270 nan 0.000 0.428 228 Y N 0.803 121.014 120.300 -0.149 0.000 2.421 228 Y HA -0.131 4.421 4.550 0.004 0.000 0.292 228 Y C 2.306 178.082 175.900 -0.207 0.000 1.136 228 Y CA 1.411 59.428 58.100 -0.138 0.000 1.255 228 Y CB 0.056 38.468 38.460 -0.080 0.000 0.991 228 Y HN 0.119 nan 8.280 nan 0.000 0.552 229 K N 0.587 120.832 120.400 -0.257 0.000 2.062 229 K HA -0.151 4.172 4.320 0.004 0.000 0.205 229 K C 1.869 178.386 176.600 -0.139 0.000 1.051 229 K CA 1.192 57.310 56.287 -0.281 0.000 0.941 229 K CB 0.014 32.233 32.500 -0.467 0.000 0.719 229 K HN 0.184 nan 8.250 nan 0.000 0.440 230 K N 0.309 120.629 120.400 -0.133 0.000 2.057 230 K HA -0.096 4.226 4.320 0.004 0.000 0.207 230 K C 2.017 178.594 176.600 -0.038 0.000 1.049 230 K CA 1.333 57.574 56.287 -0.076 0.000 0.931 230 K CB -0.033 32.411 32.500 -0.093 0.000 0.714 230 K HN -0.004 nan 8.250 nan 0.000 0.440 231 V N 1.628 121.490 119.914 -0.088 0.000 2.295 231 V HA -0.251 3.872 4.120 0.004 0.000 0.246 231 V C 2.386 178.498 176.094 0.030 0.000 1.049 231 V CA 2.145 64.413 62.300 -0.053 0.000 1.024 231 V CB -0.464 31.243 31.823 -0.193 0.000 0.648 231 V HN 0.379 nan 8.190 nan 0.000 0.447 232 E N 0.826 121.029 120.200 0.006 0.000 2.085 232 E HA -0.222 4.130 4.350 0.004 0.000 0.194 232 E C 1.924 178.541 176.600 0.029 0.000 0.994 232 E CA 1.744 58.158 56.400 0.023 0.000 0.801 232 E CB -0.506 29.199 29.700 0.008 0.000 0.743 232 E HN 0.587 nan 8.360 nan 0.000 0.453 233 L N -0.438 120.808 121.223 0.038 0.000 2.376 233 L HA 0.060 4.402 4.340 0.004 0.000 0.219 233 L C 0.736 177.661 176.870 0.091 0.000 1.133 233 L CA -0.160 54.712 54.840 0.055 0.000 0.816 233 L CB -0.234 41.856 42.059 0.052 0.000 0.933 233 L HN 0.117 nan 8.230 nan 0.000 0.449 234 F N 3.186 123.121 119.950 -0.025 0.000 2.411 234 F HA 0.321 4.850 4.527 0.003 0.000 0.350 234 F C -1.677 174.113 175.800 -0.016 0.000 1.114 234 F CA -2.343 55.644 58.000 -0.021 0.000 1.135 234 F CB 0.906 39.886 39.000 -0.033 0.000 1.120 234 F HN -0.185 nan 8.300 nan 0.000 0.495 235 P HA 0.189 nan 4.420 nan 0.000 0.290 235 P C -0.611 176.526 177.300 -0.272 0.000 1.447 235 P CA 0.176 62.841 63.100 -0.724 0.000 1.127 235 P CB 0.439 31.493 31.700 -1.076 0.000 1.555 236 N N 0.273 118.870 118.700 -0.171 0.000 2.214 236 N HA 0.185 4.928 4.740 0.004 0.000 0.214 236 N C 0.783 176.284 175.510 -0.014 0.000 1.132 236 N CA 0.300 53.297 53.050 -0.088 0.000 0.856 236 N CB 1.300 39.734 38.487 -0.088 0.000 1.020 236 N HN 0.186 nan 8.380 nan 0.000 0.509 237 G N -0.246 108.564 108.800 0.016 0.000 2.605 237 G HA2 0.593 4.555 3.960 0.004 0.000 0.296 237 G HA3 0.593 4.555 3.960 0.004 0.000 0.296 237 G C -1.205 173.754 174.900 0.099 0.000 1.304 237 G CA -0.223 44.923 45.100 0.076 0.000 0.941 237 G HN -0.166 nan 8.290 nan 0.000 0.475 238 Q N 0.128 120.019 119.800 0.151 0.000 2.268 238 Q HA 0.453 4.795 4.340 0.004 0.000 0.266 238 Q C -0.702 175.387 176.000 0.147 0.000 1.006 238 Q CA -0.646 55.252 55.803 0.159 0.000 0.824 238 Q CB 2.015 30.876 28.738 0.205 0.000 1.306 238 Q HN 0.815 nan 8.270 nan 0.000 0.424 239 S N 0.103 115.853 115.700 0.084 0.000 2.475 239 S HA 0.780 5.253 4.470 0.004 0.000 0.298 239 S C -0.372 174.247 174.600 0.031 0.000 1.119 239 S CA -0.738 57.481 58.200 0.031 0.000 1.085 239 S CB 1.933 65.143 63.200 0.016 0.000 1.028 239 S HN 0.360 nan 8.310 nan 0.000 0.489 240 V N 3.559 123.464 119.914 -0.015 0.000 2.610 240 V HA 0.666 4.789 4.120 0.004 0.000 0.298 240 V C 0.643 176.712 176.094 -0.042 0.000 1.067 240 V CA 0.858 63.157 62.300 -0.003 0.000 0.894 240 V CB 0.591 32.442 31.823 0.047 0.000 1.015 240 V HN 1.903 nan 8.190 nan 0.000 0.432 241 G N 6.135 114.921 108.800 -0.023 0.000 2.556 241 G HA2 -0.275 3.687 3.960 0.004 0.000 0.283 241 G HA3 -0.275 3.687 3.960 0.004 0.000 0.283 241 G C 0.372 175.253 174.900 -0.032 0.000 1.177 241 G CA 0.755 45.837 45.100 -0.029 0.000 0.978 241 G HN 0.932 nan 8.290 nan 0.000 0.554 242 E N 0.814 120.988 120.200 -0.043 0.000 2.463 242 E HA 0.181 4.534 4.350 0.004 0.000 0.193 242 E C 0.948 177.511 176.600 -0.061 0.000 1.041 242 E CA 0.191 56.571 56.400 -0.034 0.000 0.879 242 E CB 0.433 30.117 29.700 -0.026 0.000 0.997 242 E HN 0.455 nan 8.360 nan 0.000 0.478 243 K N 1.521 121.850 120.400 -0.118 0.000 2.123 243 K HA 0.445 4.767 4.320 0.004 0.000 0.259 243 K C -0.920 175.538 176.600 -0.237 0.000 0.960 243 K CA -0.407 55.753 56.287 -0.213 0.000 0.872 243 K CB 0.993 33.282 32.500 -0.352 0.000 1.079 243 K HN -0.096 nan 8.250 nan 0.000 0.440 244 I N 3.906 124.340 120.570 -0.225 0.000 2.499 244 I HA 0.293 4.466 4.170 0.004 0.000 0.288 244 I C -1.133 174.915 176.117 -0.116 0.000 1.048 244 I CA -0.872 60.362 61.300 -0.109 0.000 1.062 244 I CB 1.323 39.358 38.000 0.057 0.000 1.238 244 I HN 0.495 nan 8.210 nan 0.000 0.426 245 F N 5.149 125.145 119.950 0.078 0.000 2.421 245 F HA 0.572 5.100 4.527 0.003 0.000 0.337 245 F C 0.227 176.079 175.800 0.087 0.000 1.105 245 F CA -0.633 57.398 58.000 0.052 0.000 1.049 245 F CB 1.443 40.449 39.000 0.011 0.000 1.139 245 F HN 0.261 nan 8.300 nan 0.000 0.479 246 K N 1.260 121.847 120.400 0.311 0.000 2.535 246 K HA 0.362 4.684 4.320 0.004 0.000 0.251 246 K C -1.039 175.630 176.600 0.115 0.000 0.942 246 K CA -0.484 55.927 56.287 0.206 0.000 0.798 246 K CB 1.942 34.592 32.500 0.250 0.000 1.267 246 K HN 0.678 nan 8.250 nan 0.000 0.434 247 T N 1.798 116.363 114.554 0.020 0.000 2.907 247 T HA 0.449 4.802 4.350 0.004 0.000 0.284 247 T C 0.943 175.551 174.700 -0.153 0.000 1.004 247 T CA 0.017 62.073 62.100 -0.073 0.000 1.063 247 T CB 1.306 70.118 68.868 -0.093 0.000 0.992 247 T HN 0.652 nan 8.240 nan 0.000 0.483 248 A N 2.522 125.151 122.820 -0.320 0.000 2.119 248 A HA 0.424 4.747 4.320 0.004 0.000 0.216 248 A C 1.884 179.093 177.584 -0.626 0.000 1.152 248 A CA 1.035 52.725 52.037 -0.579 0.000 0.708 248 A CB -0.911 17.413 19.000 -1.126 0.000 0.805 248 A HN 1.834 nan 8.150 nan 0.000 0.460 249 G N -2.029 106.519 108.800 -0.420 0.000 2.176 249 G HA2 -0.244 3.719 3.960 0.004 0.000 0.253 249 G HA3 -0.244 3.719 3.960 0.004 0.000 0.253 249 G C 0.084 174.931 174.900 -0.089 0.000 0.979 249 G CA 0.537 45.515 45.100 -0.203 0.000 0.641 249 G HN 1.315 nan 8.290 nan 0.000 0.530 250 F N -0.566 119.390 119.950 0.011 0.000 2.640 250 F HA 0.866 5.396 4.527 0.005 0.000 0.324 250 F C 0.090 175.902 175.800 0.021 0.000 1.077 250 F CA -1.809 56.199 58.000 0.013 0.000 0.965 250 F CB 0.958 39.967 39.000 0.015 0.000 1.351 250 F HN 0.565 nan 8.300 nan 0.000 0.487 251 V N -0.464 119.669 119.914 0.364 0.000 2.713 251 V HA 0.859 4.982 4.120 0.004 0.000 0.307 251 V C -0.753 175.518 176.094 0.295 0.000 1.052 251 V CA -0.779 61.671 62.300 0.250 0.000 0.967 251 V CB 1.528 33.430 31.823 0.132 0.000 1.019 251 V HN 0.861 nan 8.190 nan 0.000 0.459 252 K N 2.124 122.684 120.400 0.266 0.000 2.575 252 K HA 0.555 4.877 4.320 0.004 0.000 0.279 252 K C -3.130 173.646 176.600 0.292 0.000 0.969 252 K CA -1.673 54.755 56.287 0.234 0.000 0.868 252 K CB 2.317 34.957 32.500 0.233 0.000 1.457 252 K HN 0.434 nan 8.250 nan 0.000 0.426 253 P HA 0.150 nan 4.420 nan 0.000 0.272 253 P C 0.650 178.016 177.300 0.111 0.000 1.230 253 P CA -0.373 62.882 63.100 0.259 0.000 0.788 253 P CB 0.339 32.129 31.700 0.150 0.000 0.949 254 F N 1.751 121.511 119.950 -0.317 0.000 2.043 254 F HA -0.317 4.212 4.527 0.003 0.000 0.297 254 F C 2.042 177.677 175.800 -0.275 0.000 1.118 254 F CA 2.546 60.141 58.000 -0.676 0.000 1.202 254 F CB -1.256 37.227 39.000 -0.862 0.000 0.965 254 F HN 0.226 nan 8.300 nan 0.000 0.482 255 T N -0.001 114.485 114.554 -0.114 0.000 2.665 255 T HA -0.251 4.101 4.350 0.004 0.000 0.268 255 T C 1.774 176.363 174.700 -0.185 0.000 1.035 255 T CA 1.931 63.944 62.100 -0.147 0.000 1.151 255 T CB -0.438 68.438 68.868 0.013 0.000 0.862 255 T HN 0.429 nan 8.240 nan 0.000 0.438 256 E N 0.708 120.850 120.200 -0.096 0.000 2.072 256 E HA -0.039 4.313 4.350 0.004 0.000 0.191 256 E C 2.565 179.126 176.600 -0.065 0.000 0.985 256 E CA 0.901 57.272 56.400 -0.049 0.000 0.801 256 E CB -0.201 29.506 29.700 0.012 0.000 0.750 256 E HN 0.488 nan 8.360 nan 0.000 0.452 257 A N 1.142 123.899 122.820 -0.105 0.000 1.898 257 A HA -0.262 4.060 4.320 0.004 0.000 0.216 257 A C 2.106 179.563 177.584 -0.211 0.000 1.181 257 A CA 1.565 53.548 52.037 -0.091 0.000 0.620 257 A CB -0.481 18.491 19.000 -0.046 0.000 0.819 257 A HN 0.224 nan 8.150 nan 0.000 0.442 258 Q N -0.936 118.603 119.800 -0.435 0.000 2.084 258 Q HA -0.177 4.166 4.340 0.004 0.000 0.202 258 Q C 1.996 177.867 176.000 -0.215 0.000 0.978 258 Q CA 1.680 57.220 55.803 -0.438 0.000 0.844 258 Q CB -0.232 28.078 28.738 -0.714 0.000 0.898 258 Q HN 0.520 nan 8.270 nan 0.000 0.426 259 L N 0.643 121.769 121.223 -0.163 0.000 2.046 259 L HA -0.159 4.183 4.340 0.004 0.000 0.208 259 L C 2.057 178.906 176.870 -0.034 0.000 1.077 259 L CA 1.523 56.317 54.840 -0.077 0.000 0.747 259 L CB -0.505 41.523 42.059 -0.052 0.000 0.896 259 L HN 0.308 nan 8.230 nan 0.000 0.432 260 L N -1.594 119.619 121.223 -0.017 0.000 2.012 260 L HA -0.321 4.021 4.340 0.004 0.000 0.210 260 L C 2.604 179.494 176.870 0.034 0.000 1.073 260 L CA 1.717 56.579 54.840 0.037 0.000 0.748 260 L CB -0.720 41.391 42.059 0.086 0.000 0.891 260 L HN 0.396 nan 8.230 nan 0.000 0.431 261 c N -0.715 117.873 118.600 -0.020 0.000 2.432 261 c HA -0.161 4.411 4.570 0.004 0.000 0.277 261 c C 3.077 177.151 174.090 -0.026 0.000 1.249 261 c CA 1.406 57.706 56.329 -0.047 0.000 1.725 261 c CB -1.186 41.240 42.510 -0.140 0.000 2.028 261 c HN 0.682 nan 8.230 nan 0.000 0.477 262 T N -0.585 113.946 114.554 -0.039 0.000 2.746 262 T HA -0.247 4.106 4.350 0.004 0.000 0.267 262 T C 1.602 176.316 174.700 0.023 0.000 1.039 262 T CA 1.511 63.601 62.100 -0.016 0.000 1.142 262 T CB -0.542 68.309 68.868 -0.029 0.000 0.866 262 T HN 0.642 nan 8.240 nan 0.000 0.444 263 Q N 0.873 120.690 119.800 0.028 0.000 2.291 263 Q HA 0.187 4.529 4.340 0.004 0.000 0.205 263 Q C 2.395 178.441 176.000 0.076 0.000 0.970 263 Q CA 1.105 56.935 55.803 0.044 0.000 0.876 263 Q CB -0.273 28.487 28.738 0.037 0.000 0.935 263 Q HN 0.754 nan 8.270 nan 0.000 0.455 264 A N -0.346 122.547 122.820 0.122 0.000 2.251 264 A HA 0.319 4.642 4.320 0.004 0.000 0.209 264 A C 1.353 179.102 177.584 0.275 0.000 1.187 264 A CA 0.693 52.849 52.037 0.199 0.000 0.823 264 A CB -0.096 19.093 19.000 0.316 0.000 0.846 264 A HN 0.414 nan 8.150 nan 0.000 0.486 265 G N -2.430 106.486 108.800 0.192 0.000 2.132 265 G HA2 0.037 3.999 3.960 0.004 0.000 0.234 265 G HA3 0.037 3.999 3.960 0.004 0.000 0.234 265 G C 0.665 175.692 174.900 0.211 0.000 0.989 265 G CA 0.413 45.621 45.100 0.180 0.000 0.676 265 G HN 1.430 nan 8.290 nan 0.000 0.522 266 G N -0.964 107.895 108.800 0.098 0.000 3.259 266 G HA2 0.911 4.873 3.960 0.004 0.000 0.178 266 G HA3 0.911 4.873 3.960 0.004 0.000 0.178 266 G C -0.394 174.382 174.900 -0.208 0.000 1.129 266 G CA 0.549 45.520 45.100 -0.215 0.000 0.816 266 G HN 1.354 nan 8.290 nan 0.000 0.634 267 Q N -1.528 118.086 119.800 -0.309 0.000 2.738 267 Q HA 0.552 4.895 4.340 0.004 0.000 0.301 267 Q C -1.309 174.582 176.000 -0.182 0.000 0.901 267 Q CA -0.944 54.752 55.803 -0.178 0.000 0.756 267 Q CB 1.250 29.929 28.738 -0.098 0.000 1.463 267 Q HN 0.412 nan 8.270 nan 0.000 0.432 268 L N 1.478 122.636 121.223 -0.108 0.000 2.483 268 L HA 0.352 4.695 4.340 0.004 0.000 0.275 268 L C 0.454 177.325 176.870 0.001 0.000 1.220 268 L CA 0.005 54.806 54.840 -0.065 0.000 0.833 268 L CB 0.472 42.504 42.059 -0.046 0.000 1.102 268 L HN 0.882 nan 8.230 nan 0.000 0.490 269 A N 2.331 125.175 122.820 0.040 0.000 2.580 269 A HA 0.161 4.484 4.320 0.004 0.000 0.244 269 A C 0.253 177.914 177.584 0.129 0.000 1.045 269 A CA 0.250 52.382 52.037 0.158 0.000 0.761 269 A CB -0.158 18.826 19.000 -0.025 0.000 0.962 269 A HN 0.638 nan 8.150 nan 0.000 0.512 270 S N 5.117 120.959 115.700 0.236 0.000 2.112 270 S HA 0.344 4.816 4.470 0.004 0.000 0.151 270 S C -2.784 171.975 174.600 0.264 0.000 1.723 270 S CA -0.813 57.511 58.200 0.207 0.000 1.263 270 S CB 0.816 64.109 63.200 0.155 0.000 1.194 270 S HN 0.713 nan 8.310 nan 0.000 0.419 271 P HA 0.173 nan 4.420 nan 0.000 0.266 271 P C -0.197 177.291 177.300 0.314 0.000 1.215 271 P CA -0.127 63.168 63.100 0.324 0.000 0.763 271 P CB 0.623 32.510 31.700 0.311 0.000 0.806 272 R N 1.374 121.942 120.500 0.114 0.000 2.432 272 R HA 0.207 4.550 4.340 0.004 0.000 0.260 272 R C 0.595 176.811 176.300 -0.140 0.000 0.935 272 R CA 0.009 56.168 56.100 0.099 0.000 1.080 272 R CB 0.329 30.645 30.300 0.026 0.000 1.155 272 R HN 0.631 nan 8.270 nan 0.000 0.531 273 S N -2.440 112.934 115.700 -0.543 0.000 2.615 273 S HA 0.473 4.945 4.470 0.004 0.000 0.269 273 S C 0.500 174.515 174.600 -0.974 0.000 1.161 273 S CA -0.456 57.321 58.200 -0.705 0.000 0.817 273 S CB 1.425 64.474 63.200 -0.251 0.000 1.131 273 S HN -0.042 nan 8.310 nan 0.000 0.467 274 A N 1.159 123.617 122.820 -0.603 0.000 1.940 274 A HA 0.245 4.568 4.320 0.004 0.000 0.219 274 A C 2.311 179.811 177.584 -0.141 0.000 1.176 274 A CA 2.203 54.089 52.037 -0.252 0.000 0.631 274 A CB -1.632 17.357 19.000 -0.017 0.000 0.814 274 A HN 1.627 nan 8.150 nan 0.000 0.446 275 A N -0.105 122.644 122.820 -0.118 0.000 1.877 275 A HA -0.187 4.136 4.320 0.004 0.000 0.216 275 A C 1.940 179.524 177.584 -0.000 0.000 1.186 275 A CA 1.625 53.637 52.037 -0.041 0.000 0.620 275 A CB -0.545 18.436 19.000 -0.032 0.000 0.822 275 A HN 0.635 nan 8.150 nan 0.000 0.443 276 E N -0.669 119.521 120.200 -0.017 0.000 2.106 276 E HA -0.202 4.151 4.350 0.004 0.000 0.192 276 E C 1.911 178.605 176.600 0.157 0.000 0.984 276 E CA 1.175 57.663 56.400 0.147 0.000 0.806 276 E CB -0.248 29.538 29.700 0.143 0.000 0.750 276 E HN 0.684 nan 8.360 nan 0.000 0.458 277 N N 0.779 119.490 118.700 0.019 0.000 2.166 277 N HA -0.133 4.609 4.740 0.004 0.000 0.186 277 N C 1.685 177.222 175.510 0.046 0.000 1.019 277 N CA 1.346 54.444 53.050 0.079 0.000 0.856 277 N CB -0.039 38.556 38.487 0.180 0.000 0.993 277 N HN 0.135 nan 8.380 nan 0.000 0.426 278 A N 0.140 122.984 122.820 0.040 0.000 1.933 278 A HA 0.054 4.377 4.320 0.004 0.000 0.218 278 A C 2.275 179.879 177.584 0.034 0.000 1.175 278 A CA 1.735 53.794 52.037 0.037 0.000 0.628 278 A CB -1.067 17.952 19.000 0.033 0.000 0.814 278 A HN 0.411 nan 8.150 nan 0.000 0.444 279 A N -0.500 122.361 122.820 0.069 0.000 1.898 279 A HA 0.021 4.344 4.320 0.004 0.000 0.216 279 A C 2.113 179.702 177.584 0.008 0.000 1.181 279 A CA 1.637 53.738 52.037 0.107 0.000 0.620 279 A CB -0.593 18.555 19.000 0.248 0.000 0.819 279 A HN 0.704 nan 8.150 nan 0.000 0.442 280 L N 0.033 121.136 121.223 -0.201 0.000 2.046 280 L HA -0.182 4.160 4.340 0.004 0.000 0.208 280 L C 2.476 179.205 176.870 -0.234 0.000 1.077 280 L CA 2.640 57.159 54.840 -0.536 0.000 0.747 280 L CB -0.777 40.758 42.059 -0.875 0.000 0.896 280 L HN 0.614 nan 8.230 nan 0.000 0.432 281 Q N -0.986 118.746 119.800 -0.112 0.000 2.181 281 Q HA -0.273 4.070 4.340 0.004 0.000 0.205 281 Q C 2.092 178.076 176.000 -0.026 0.000 0.980 281 Q CA 1.906 57.685 55.803 -0.041 0.000 0.862 281 Q CB -0.102 28.643 28.738 0.013 0.000 0.905 281 Q HN 0.705 nan 8.270 nan 0.000 0.429 282 Q N -0.030 119.758 119.800 -0.020 0.000 2.084 282 Q HA -0.138 4.204 4.340 0.004 0.000 0.202 282 Q C 2.215 178.207 176.000 -0.013 0.000 0.978 282 Q CA 1.322 57.125 55.803 -0.000 0.000 0.844 282 Q CB -0.026 28.725 28.738 0.022 0.000 0.898 282 Q HN 0.442 nan 8.270 nan 0.000 0.426 283 L N -0.104 121.097 121.223 -0.037 0.000 2.056 283 L HA -0.164 4.179 4.340 0.004 0.000 0.207 283 L C 2.348 179.187 176.870 -0.051 0.000 1.078 283 L CA 0.691 55.504 54.840 -0.045 0.000 0.749 283 L CB -0.370 41.652 42.059 -0.062 0.000 0.901 283 L HN 0.100 nan 8.230 nan 0.000 0.433 284 V N -0.771 119.105 119.914 -0.062 0.000 2.343 284 V HA -0.251 3.872 4.120 0.004 0.000 0.247 284 V C 2.411 178.495 176.094 -0.017 0.000 1.051 284 V CA 1.471 63.744 62.300 -0.046 0.000 1.036 284 V CB -0.257 31.540 31.823 -0.044 0.000 0.654 284 V HN 0.188 nan 8.190 nan 0.000 0.451 285 V N 0.250 120.159 119.914 -0.008 0.000 2.295 285 V HA -0.249 3.873 4.120 0.004 0.000 0.246 285 V C 2.703 178.796 176.094 -0.002 0.000 1.049 285 V CA 2.056 64.358 62.300 0.004 0.000 1.024 285 V CB -1.046 30.784 31.823 0.011 0.000 0.648 285 V HN 0.563 nan 8.190 nan 0.000 0.447 286 A N -0.628 122.188 122.820 -0.007 0.000 1.933 286 A HA -0.169 4.153 4.320 0.004 0.000 0.218 286 A C 2.177 179.749 177.584 -0.020 0.000 1.175 286 A CA 1.493 53.524 52.037 -0.011 0.000 0.628 286 A CB -0.282 18.708 19.000 -0.016 0.000 0.814 286 A HN 0.416 nan 8.150 nan 0.000 0.444 287 K N -1.179 119.205 120.400 -0.026 0.000 2.400 287 K HA 0.012 4.335 4.320 0.004 0.000 0.194 287 K C 0.403 176.994 176.600 -0.015 0.000 1.033 287 K CA 0.530 56.801 56.287 -0.027 0.000 1.021 287 K CB -0.357 32.119 32.500 -0.039 0.000 0.808 287 K HN 0.521 nan 8.250 nan 0.000 0.505 288 N N 1.958 120.653 118.700 -0.009 0.000 2.735 288 N HA -0.167 4.576 4.740 0.004 0.000 0.248 288 N C -1.418 174.092 175.510 0.000 0.000 1.083 288 N CA 0.642 53.692 53.050 -0.001 0.000 0.703 288 N CB -0.463 38.023 38.487 -0.001 0.000 1.005 288 N HN 0.097 nan 8.380 nan 0.000 0.550 289 E N -0.599 119.599 120.200 -0.005 0.000 2.278 289 E HA 0.529 4.882 4.350 0.004 0.000 0.272 289 E C -0.356 176.234 176.600 -0.016 0.000 0.890 289 E CA -0.380 56.015 56.400 -0.008 0.000 0.770 289 E CB 1.401 31.092 29.700 -0.015 0.000 1.212 289 E HN 0.357 nan 8.360 nan 0.000 0.415 290 A N 2.025 124.845 122.820 0.001 0.000 2.483 290 A HA 0.565 4.888 4.320 0.004 0.000 0.238 290 A C 0.013 177.522 177.584 -0.126 0.000 1.070 290 A CA 0.387 52.414 52.037 -0.017 0.000 0.770 290 A CB 0.348 19.386 19.000 0.063 0.000 1.008 290 A HN 0.579 nan 8.150 nan 0.000 0.497 291 A N 1.000 123.719 122.820 -0.169 0.000 2.380 291 A HA 0.752 5.074 4.320 0.004 0.000 0.315 291 A C -0.722 176.742 177.584 -0.201 0.000 1.101 291 A CA -0.565 51.364 52.037 -0.179 0.000 0.771 291 A CB 0.561 19.483 19.000 -0.129 0.000 1.287 291 A HN 0.644 nan 8.150 nan 0.000 0.436 292 F N 0.711 120.621 119.950 -0.067 0.000 2.418 292 F HA 0.475 5.005 4.527 0.004 0.000 0.341 292 F C 0.620 176.363 175.800 -0.095 0.000 1.120 292 F CA -0.008 57.971 58.000 -0.036 0.000 1.232 292 F CB 0.758 39.818 39.000 0.101 0.000 1.175 292 F HN 0.361 nan 8.300 nan 0.000 0.569 293 L N 1.205 122.499 121.223 0.117 0.000 2.397 293 L HA 0.331 4.673 4.340 0.004 0.000 0.266 293 L C 1.236 178.181 176.870 0.124 0.000 1.040 293 L CA -0.444 54.362 54.840 -0.057 0.000 0.800 293 L CB 1.472 43.298 42.059 -0.388 0.000 1.324 293 L HN 0.686 nan 8.230 nan 0.000 0.469 294 S N -0.742 115.021 115.700 0.105 0.000 2.470 294 S HA 0.071 4.543 4.470 0.004 0.000 0.225 294 S C 0.611 175.359 174.600 0.247 0.000 1.006 294 S CA -0.062 58.265 58.200 0.212 0.000 0.934 294 S CB -0.117 63.179 63.200 0.160 0.000 0.778 294 S HN 0.413 nan 8.310 nan 0.000 0.517 295 M N 3.019 122.694 119.600 0.125 0.000 2.233 295 M HA 0.440 4.922 4.480 0.004 0.000 0.350 295 M C 0.375 176.757 176.300 0.135 0.000 1.176 295 M CA 0.327 55.688 55.300 0.101 0.000 1.150 295 M CB 0.998 33.606 32.600 0.012 0.000 1.530 295 M HN 0.392 nan 8.290 nan 0.000 0.459 296 T N -2.501 112.112 114.554 0.098 0.000 2.864 296 T HA 0.634 4.987 4.350 0.004 0.000 0.299 296 T C -0.850 173.694 174.700 -0.260 0.000 1.166 296 T CA -0.941 61.133 62.100 -0.043 0.000 1.007 296 T CB 1.662 70.376 68.868 -0.256 0.000 1.219 296 T HN 0.758 nan 8.240 nan 0.000 0.506 297 D N 0.066 120.095 120.400 -0.618 0.000 2.788 297 D HA 0.235 4.877 4.640 0.004 0.000 0.289 297 D C 0.811 176.869 176.300 -0.403 0.000 1.340 297 D CA -0.500 53.068 54.000 -0.720 0.000 0.831 297 D CB 0.072 40.019 40.800 -1.421 0.000 1.103 297 D HN 0.351 nan 8.370 nan 0.000 0.476 298 S N 0.510 116.046 115.700 -0.272 0.000 2.383 298 S HA -0.144 4.328 4.470 0.004 0.000 0.227 298 S C 1.694 176.213 174.600 -0.134 0.000 1.026 298 S CA 0.901 58.993 58.200 -0.181 0.000 0.981 298 S CB 0.143 63.256 63.200 -0.145 0.000 0.818 298 S HN 0.434 nan 8.310 nan 0.000 0.472 299 K N 0.792 121.120 120.400 -0.121 0.000 2.031 299 K HA -0.019 4.303 4.320 0.004 0.000 0.205 299 K C -0.334 176.212 176.600 -0.090 0.000 1.049 299 K CA 1.072 57.309 56.287 -0.083 0.000 0.939 299 K CB 0.133 32.596 32.500 -0.061 0.000 0.717 299 K HN 0.181 nan 8.250 nan 0.000 0.438 300 T N 1.669 116.151 114.554 -0.120 0.000 2.963 300 T HA 0.083 4.435 4.350 0.004 0.000 0.328 300 T C -1.522 173.080 174.700 -0.163 0.000 1.048 300 T CA -0.650 61.383 62.100 -0.112 0.000 1.033 300 T CB 1.501 70.320 68.868 -0.082 0.000 1.010 300 T HN 0.140 nan 8.240 nan 0.000 0.469 301 E N 1.927 122.038 120.200 -0.149 0.000 2.652 301 E HA 0.282 4.634 4.350 0.004 0.000 0.255 301 E C 1.421 177.923 176.600 -0.162 0.000 0.952 301 E CA 1.775 58.072 56.400 -0.172 0.000 0.947 301 E CB -0.329 29.303 29.700 -0.113 0.000 0.912 301 E HN 0.907 nan 8.360 nan 0.000 0.489 302 G N 4.276 112.945 108.800 -0.218 0.000 2.241 302 G HA2 -0.327 3.635 3.960 0.004 0.000 0.244 302 G HA3 -0.327 3.635 3.960 0.004 0.000 0.244 302 G C 0.283 175.138 174.900 -0.076 0.000 0.998 302 G CA 0.377 45.410 45.100 -0.112 0.000 0.621 302 G HN 0.599 nan 8.290 nan 0.000 0.519 303 K N 0.736 121.032 120.400 -0.173 0.000 2.414 303 K HA 0.609 4.931 4.320 0.004 0.000 0.251 303 K C -0.592 175.913 176.600 -0.159 0.000 1.037 303 K CA -0.892 55.353 56.287 -0.070 0.000 0.980 303 K CB -0.008 32.462 32.500 -0.049 0.000 1.280 303 K HN 0.001 nan 8.250 nan 0.000 0.451 304 F N 2.123 122.100 119.950 0.045 0.000 2.443 304 F HA 0.156 4.687 4.527 0.006 0.000 0.353 304 F C 1.168 176.930 175.800 -0.064 0.000 1.101 304 F CA 0.320 58.339 58.000 0.032 0.000 1.226 304 F CB 1.277 40.379 39.000 0.170 0.000 1.140 304 F HN 0.433 nan 8.300 nan 0.000 0.557 305 T N -0.252 114.308 114.554 0.010 0.000 2.883 305 T HA 0.580 4.932 4.350 0.004 0.000 0.296 305 T C -0.916 173.712 174.700 -0.119 0.000 1.117 305 T CA -0.928 61.114 62.100 -0.097 0.000 1.006 305 T CB 1.074 69.933 68.868 -0.016 0.000 1.191 305 T HN 0.236 nan 8.240 nan 0.000 0.508 306 Y N 0.864 121.231 120.300 0.112 0.000 2.295 306 Y HA 0.354 4.906 4.550 0.003 0.000 0.331 306 Y C -1.331 174.614 175.900 0.075 0.000 1.311 306 Y CA -1.932 56.224 58.100 0.094 0.000 1.430 306 Y CB -0.062 38.447 38.460 0.082 0.000 1.339 306 Y HN 0.439 nan 8.280 nan 0.000 0.552 307 P HA -0.193 nan 4.420 nan 0.000 0.217 307 P C 1.282 178.653 177.300 0.118 0.000 1.148 307 P CA 2.484 65.672 63.100 0.148 0.000 0.828 307 P CB -0.085 31.684 31.700 0.115 0.000 0.783 308 T N -5.679 108.958 114.554 0.140 0.000 3.085 308 T HA 0.195 4.547 4.350 0.004 0.000 0.263 308 T C 1.625 176.386 174.700 0.102 0.000 1.127 308 T CA 0.905 63.067 62.100 0.103 0.000 1.103 308 T CB -0.769 68.154 68.868 0.092 0.000 0.921 308 T HN 0.254 nan 8.240 nan 0.000 0.510 309 G N 1.082 109.955 108.800 0.121 0.000 2.213 309 G HA2 -0.249 3.714 3.960 0.004 0.000 0.226 309 G HA3 -0.249 3.714 3.960 0.004 0.000 0.226 309 G C -0.122 174.844 174.900 0.109 0.000 0.992 309 G CA 0.112 45.265 45.100 0.088 0.000 0.632 309 G HN 0.893 nan 8.290 nan 0.000 0.511 310 E N 1.823 122.132 120.200 0.182 0.000 2.384 310 E HA 0.464 4.816 4.350 0.004 0.000 0.266 310 E C 1.092 177.819 176.600 0.211 0.000 1.012 310 E CA 0.252 56.787 56.400 0.226 0.000 0.901 310 E CB 0.387 30.271 29.700 0.306 0.000 0.967 310 E HN 0.557 nan 8.360 nan 0.000 0.435 311 S N 4.182 119.965 115.700 0.139 0.000 2.593 311 S HA 0.202 4.674 4.470 0.004 0.000 0.269 311 S C 0.625 175.269 174.600 0.074 0.000 1.334 311 S CA -0.907 57.331 58.200 0.063 0.000 1.015 311 S CB 0.511 63.758 63.200 0.077 0.000 0.912 311 S HN 0.521 nan 8.310 nan 0.000 0.541 312 L N 1.500 122.693 121.223 -0.050 0.000 2.543 312 L HA 0.055 4.398 4.340 0.004 0.000 0.285 312 L C 1.313 178.323 176.870 0.232 0.000 1.236 312 L CA -0.341 54.505 54.840 0.011 0.000 0.871 312 L CB 0.189 42.276 42.059 0.047 0.000 1.121 312 L HN 0.813 nan 8.230 nan 0.000 0.501 313 V N 0.117 120.264 119.914 0.388 0.000 3.528 313 V HA 0.275 4.397 4.120 0.004 0.000 0.294 313 V C -0.309 175.960 176.094 0.291 0.000 1.404 313 V CA -0.180 62.293 62.300 0.290 0.000 1.065 313 V CB -0.306 31.679 31.823 0.270 0.000 0.904 313 V HN 0.710 nan 8.190 nan 0.000 0.435 314 Y N 0.688 121.073 120.300 0.141 0.000 2.521 314 Y HA 0.668 5.219 4.550 0.002 0.000 0.328 314 Y C -0.920 174.893 175.900 -0.146 0.000 1.151 314 Y CA -0.034 58.074 58.100 0.014 0.000 1.054 314 Y CB 1.698 40.195 38.460 0.061 0.000 1.338 314 Y HN 0.268 nan 8.280 nan 0.000 0.453 315 S N 3.239 118.086 115.700 -1.421 0.000 2.570 315 S HA 0.535 5.007 4.470 0.004 0.000 0.270 315 S C -1.615 171.700 174.600 -2.142 0.000 1.149 315 S CA -0.861 56.218 58.200 -1.867 0.000 0.837 315 S CB 1.938 64.509 63.200 -1.048 0.000 1.124 315 S HN 0.714 nan 8.310 nan 0.000 0.465 316 N N 0.238 117.405 118.700 -2.555 0.000 2.628 316 N HA 0.297 5.039 4.740 0.004 0.000 0.299 316 N C -1.726 173.181 175.510 -1.007 0.000 1.834 316 N CA -0.503 51.638 53.050 -1.515 0.000 0.871 316 N CB 0.119 37.871 38.487 -1.225 0.000 1.377 316 N HN 0.734 nan 8.380 nan 0.000 0.493 317 W N 1.679 122.632 121.300 -0.579 0.000 2.257 317 W HA 0.356 5.019 4.660 0.004 0.000 0.337 317 W C 1.107 177.553 176.519 -0.123 0.000 1.321 317 W CA -0.746 56.462 57.345 -0.228 0.000 1.267 317 W CB 0.504 29.858 29.460 -0.178 0.000 1.187 317 W HN 0.176 nan 8.180 nan 0.000 0.565 318 A N 5.296 128.282 122.820 0.278 0.000 2.386 318 A HA 0.381 4.703 4.320 0.004 0.000 0.248 318 A C -2.187 175.491 177.584 0.157 0.000 1.082 318 A CA -1.401 50.762 52.037 0.210 0.000 0.789 318 A CB -0.361 18.830 19.000 0.318 0.000 1.025 318 A HN 0.409 nan 8.150 nan 0.000 0.490 319 P HA 0.200 nan 4.420 nan 0.000 0.261 319 P C 0.991 178.321 177.300 0.049 0.000 1.173 319 P CA 2.115 65.249 63.100 0.057 0.000 0.760 319 P CB 0.466 32.190 31.700 0.040 0.000 0.783 320 G N 1.173 109.982 108.800 0.015 0.000 2.176 320 G HA2 -0.179 3.783 3.960 0.004 0.000 0.253 320 G HA3 -0.179 3.783 3.960 0.004 0.000 0.253 320 G C 0.026 174.904 174.900 -0.038 0.000 0.979 320 G CA -0.250 44.845 45.100 -0.007 0.000 0.641 320 G HN 0.520 nan 8.290 nan 0.000 0.530 321 E N 0.886 121.060 120.200 -0.043 0.000 2.221 321 E HA 0.548 4.900 4.350 0.004 0.000 0.268 321 E C -2.551 173.743 176.600 -0.510 0.000 0.933 321 E CA -1.945 54.359 56.400 -0.159 0.000 0.809 321 E CB 2.170 31.902 29.700 0.052 0.000 1.190 321 E HN 0.237 nan 8.360 nan 0.000 0.406 322 P HA 0.187 nan 4.420 nan 0.000 0.285 322 P C -0.138 176.968 177.300 -0.324 0.000 1.259 322 P CA -0.338 62.311 63.100 -0.752 0.000 0.794 322 P CB 0.721 31.705 31.700 -1.194 0.000 0.940 323 N N 0.681 119.286 118.700 -0.159 0.000 2.171 323 N HA -0.004 4.738 4.740 0.004 0.000 0.212 323 N C 0.121 175.608 175.510 -0.038 0.000 1.184 323 N CA -0.230 52.770 53.050 -0.083 0.000 0.888 323 N CB -0.689 37.768 38.487 -0.050 0.000 1.038 323 N HN 0.249 nan 8.380 nan 0.000 0.517 324 D N 0.967 121.359 120.400 -0.013 0.000 2.692 324 D HA -0.236 4.407 4.640 0.004 0.000 0.233 324 D C -0.911 175.393 176.300 0.006 0.000 1.172 324 D CA 0.702 54.708 54.000 0.010 0.000 0.636 324 D CB -1.215 39.580 40.800 -0.009 0.000 1.028 324 D HN 0.469 nan 8.370 nan 0.000 0.419 325 D N -0.505 119.904 120.400 0.015 0.000 2.488 325 D HA 0.270 4.913 4.640 0.004 0.000 0.238 325 D C 1.670 177.982 176.300 0.018 0.000 1.138 325 D CA 1.611 55.620 54.000 0.016 0.000 0.873 325 D CB 0.392 41.208 40.800 0.026 0.000 1.183 325 D HN 0.581 nan 8.370 nan 0.000 0.458 326 G N 2.440 111.247 108.800 0.012 0.000 2.234 326 G HA2 -0.286 3.676 3.960 0.004 0.000 0.260 326 G HA3 -0.286 3.676 3.960 0.004 0.000 0.260 326 G C 1.016 175.920 174.900 0.006 0.000 0.987 326 G CA 0.502 45.609 45.100 0.012 0.000 0.625 326 G HN 1.514 nan 8.290 nan 0.000 0.532 327 G N -1.420 107.381 108.800 0.002 0.000 2.157 327 G HA2 0.183 4.146 3.960 0.004 0.000 0.248 327 G HA3 0.183 4.146 3.960 0.004 0.000 0.248 327 G C 0.525 175.420 174.900 -0.007 0.000 0.979 327 G CA 1.421 46.518 45.100 -0.006 0.000 0.650 327 G HN 2.508 nan 8.290 nan 0.000 0.529 328 S N -0.871 114.830 115.700 0.002 0.000 2.708 328 S HA 0.535 5.008 4.470 0.004 0.000 0.141 328 S C -0.769 173.842 174.600 0.018 0.000 1.349 328 S CA -0.452 57.748 58.200 0.000 0.000 1.206 328 S CB 0.735 63.936 63.200 0.002 0.000 1.603 328 S HN 0.363 nan 8.310 nan 0.000 0.415 329 E N 1.234 121.450 120.200 0.028 0.000 2.437 329 E HA 0.278 4.630 4.350 0.004 0.000 0.238 329 E C -0.982 175.671 176.600 0.088 0.000 0.969 329 E CA -0.484 55.957 56.400 0.068 0.000 0.759 329 E CB 1.050 30.803 29.700 0.089 0.000 1.283 329 E HN 0.320 nan 8.360 nan 0.000 0.416 330 D N 0.788 121.204 120.400 0.028 0.000 2.398 330 D HA 0.100 4.742 4.640 0.004 0.000 0.210 330 D C 0.063 176.368 176.300 0.009 0.000 1.094 330 D CA 0.104 54.083 54.000 -0.035 0.000 0.839 330 D CB 0.342 41.049 40.800 -0.155 0.000 0.963 330 D HN 0.226 nan 8.370 nan 0.000 0.506 331 c N -0.042 118.589 118.600 0.052 0.000 2.531 331 c HA 0.725 5.298 4.570 0.004 0.000 0.369 331 c C 0.029 174.248 174.090 0.215 0.000 1.258 331 c CA -0.682 55.639 56.329 -0.015 0.000 1.876 331 c CB 2.179 44.553 42.510 -0.227 0.000 2.256 331 c HN -0.072 nan 8.230 nan 0.000 0.510 332 V N 1.667 121.683 119.914 0.170 0.000 2.588 332 V HA 0.505 4.627 4.120 0.004 0.000 0.304 332 V C -0.418 175.667 176.094 -0.016 0.000 1.042 332 V CA -0.420 61.898 62.300 0.030 0.000 0.877 332 V CB 1.621 33.299 31.823 -0.242 0.000 0.996 332 V HN 0.990 nan 8.190 nan 0.000 0.425 333 E N 4.606 124.698 120.200 -0.180 0.000 2.227 333 E HA 0.749 5.102 4.350 0.004 0.000 0.268 333 E C -1.162 175.124 176.600 -0.524 0.000 0.907 333 E CA -0.831 55.367 56.400 -0.338 0.000 0.786 333 E CB 3.165 32.646 29.700 -0.365 0.000 1.191 333 E HN 0.633 nan 8.360 nan 0.000 0.411 334 I N 3.096 123.392 120.570 -0.457 0.000 2.378 334 I HA 0.355 4.528 4.170 0.004 0.000 0.291 334 I C -1.214 174.766 176.117 -0.229 0.000 0.992 334 I CA -0.969 60.103 61.300 -0.380 0.000 1.154 334 I CB 0.505 38.337 38.000 -0.281 0.000 1.315 334 I HN 0.515 nan 8.210 nan 0.000 0.448 335 F N 3.798 123.758 119.950 0.018 0.000 2.368 335 F HA 0.222 4.750 4.527 0.002 0.000 0.308 335 F C 2.133 177.933 175.800 0.000 0.000 1.198 335 F CA -0.436 57.566 58.000 0.003 0.000 1.130 335 F CB 0.323 39.339 39.000 0.026 0.000 1.300 335 F HN 0.579 nan 8.300 nan 0.000 0.537 336 T N -2.362 112.326 114.554 0.222 0.000 2.929 336 T HA -0.190 4.162 4.350 0.004 0.000 0.271 336 T C 1.082 175.842 174.700 0.101 0.000 1.085 336 T CA 1.286 63.449 62.100 0.105 0.000 1.125 336 T CB -0.673 68.229 68.868 0.057 0.000 0.874 336 T HN 0.571 nan 8.240 nan 0.000 0.494 337 N N 1.318 120.106 118.700 0.146 0.000 2.383 337 N HA 0.225 4.967 4.740 0.004 0.000 0.192 337 N C 1.552 177.140 175.510 0.130 0.000 1.141 337 N CA 0.591 53.710 53.050 0.115 0.000 0.851 337 N CB -0.462 38.086 38.487 0.101 0.000 0.976 337 N HN 0.611 nan 8.380 nan 0.000 0.465 338 G N -0.426 108.465 108.800 0.152 0.000 2.205 338 G HA2 -0.291 3.672 3.960 0.004 0.000 0.261 338 G HA3 -0.291 3.672 3.960 0.004 0.000 0.261 338 G C -0.036 174.981 174.900 0.195 0.000 0.980 338 G CA 0.336 45.523 45.100 0.145 0.000 0.632 338 G HN 0.385 nan 8.290 nan 0.000 0.533 339 K N -0.269 120.263 120.400 0.220 0.000 2.126 339 K HA 0.448 4.770 4.320 0.004 0.000 0.257 339 K C 0.017 176.752 176.600 0.226 0.000 1.007 339 K CA -0.462 55.943 56.287 0.196 0.000 0.928 339 K CB 0.588 33.238 32.500 0.249 0.000 1.013 339 K HN 0.214 nan 8.250 nan 0.000 0.473 340 W N 0.568 121.750 121.300 -0.197 0.000 2.516 340 W HA 0.351 5.014 4.660 0.005 0.000 0.343 340 W C 0.361 176.827 176.519 -0.088 0.000 1.094 340 W CA -0.744 56.401 57.345 -0.333 0.000 1.250 340 W CB 0.124 29.214 29.460 -0.617 0.000 1.308 340 W HN 0.520 nan 8.180 nan 0.000 0.588 341 N N 1.483 120.220 118.700 0.061 0.000 2.369 341 N HA 0.149 4.892 4.740 0.004 0.000 0.287 341 N C -1.502 174.120 175.510 0.185 0.000 1.067 341 N CA -0.492 52.656 53.050 0.164 0.000 0.888 341 N CB 1.277 39.777 38.487 0.023 0.000 1.616 341 N HN 0.336 nan 8.380 nan 0.000 0.482 342 D N 1.496 122.016 120.400 0.200 0.000 2.345 342 D HA 0.355 4.997 4.640 0.004 0.000 0.247 342 D C -0.200 176.186 176.300 0.142 0.000 1.108 342 D CA -0.022 54.080 54.000 0.169 0.000 0.894 342 D CB 1.465 42.352 40.800 0.146 0.000 1.203 342 D HN 0.494 nan 8.370 nan 0.000 0.430 343 R N 0.389 120.988 120.500 0.166 0.000 2.799 343 R HA 0.642 4.984 4.340 0.004 0.000 0.270 343 R C -1.303 175.100 176.300 0.172 0.000 1.010 343 R CA -0.785 55.407 56.100 0.153 0.000 0.916 343 R CB 1.744 32.124 30.300 0.134 0.000 1.228 343 R HN 0.551 nan 8.270 nan 0.000 0.469 344 A N 1.326 124.233 122.820 0.145 0.000 2.520 344 A HA 0.115 4.437 4.320 0.004 0.000 0.245 344 A C 0.860 178.559 177.584 0.192 0.000 1.072 344 A CA -0.153 51.959 52.037 0.124 0.000 0.761 344 A CB -0.280 18.781 19.000 0.100 0.000 1.004 344 A HN 0.963 nan 8.150 nan 0.000 0.499 345 c N 2.267 120.922 118.600 0.092 0.000 2.432 345 c HA -0.005 4.568 4.570 0.004 0.000 0.282 345 c C 2.524 176.704 174.090 0.150 0.000 1.388 345 c CA 0.935 57.285 56.329 0.035 0.000 1.777 345 c CB -1.361 41.054 42.510 -0.158 0.000 1.882 345 c HN 0.995 nan 8.230 nan 0.000 0.520 346 G N 0.135 109.023 108.800 0.147 0.000 2.650 346 G HA2 -0.014 3.949 3.960 0.004 0.000 0.214 346 G HA3 -0.014 3.949 3.960 0.004 0.000 0.214 346 G C 0.602 175.620 174.900 0.197 0.000 1.136 346 G CA 0.232 45.419 45.100 0.146 0.000 0.789 346 G HN 0.465 nan 8.290 nan 0.000 0.536 347 E N 0.639 121.000 120.200 0.269 0.000 2.392 347 E HA 0.241 4.593 4.350 0.004 0.000 0.259 347 E C -0.136 176.654 176.600 0.317 0.000 1.108 347 E CA 0.072 56.612 56.400 0.233 0.000 0.916 347 E CB 0.910 30.714 29.700 0.172 0.000 0.989 347 E HN 0.194 nan 8.360 nan 0.000 0.432 348 K N 2.315 122.820 120.400 0.176 0.000 2.183 348 K HA 0.398 4.720 4.320 0.004 0.000 0.274 348 K C 0.169 176.777 176.600 0.015 0.000 1.009 348 K CA -0.631 55.763 56.287 0.177 0.000 0.888 348 K CB 1.235 33.811 32.500 0.126 0.000 1.078 348 K HN 0.113 nan 8.250 nan 0.000 0.459 349 R N 1.515 122.001 120.500 -0.023 0.000 2.836 349 R HA 0.339 4.682 4.340 0.004 0.000 0.269 349 R C -0.879 175.403 176.300 -0.029 0.000 1.010 349 R CA -1.355 54.601 56.100 -0.240 0.000 0.930 349 R CB 0.952 30.698 30.300 -0.923 0.000 1.218 349 R HN 0.438 nan 8.270 nan 0.000 0.473 350 L N 1.442 122.627 121.223 -0.063 0.000 2.540 350 L HA 0.048 4.391 4.340 0.004 0.000 0.276 350 L C -0.525 176.342 176.870 -0.005 0.000 1.212 350 L CA 0.378 55.202 54.840 -0.027 0.000 0.893 350 L CB 0.531 42.553 42.059 -0.061 0.000 1.138 350 L HN 0.263 nan 8.230 nan 0.000 0.491 351 V N 6.569 126.464 119.914 -0.031 0.000 2.408 351 V HA 0.325 4.447 4.120 0.004 0.000 0.267 351 V C -0.105 175.933 176.094 -0.095 0.000 1.047 351 V CA -0.378 61.900 62.300 -0.038 0.000 0.937 351 V CB 1.051 32.828 31.823 -0.077 0.000 0.999 351 V HN 0.541 nan 8.190 nan 0.000 0.472 352 V N 4.869 124.753 119.914 -0.049 0.000 2.525 352 V HA 0.412 4.534 4.120 0.004 0.000 0.299 352 V C -0.127 175.955 176.094 -0.018 0.000 1.034 352 V CA -0.491 61.785 62.300 -0.040 0.000 0.863 352 V CB 1.703 33.483 31.823 -0.072 0.000 0.999 352 V HN 0.954 nan 8.190 nan 0.000 0.423 353 c N 3.687 122.277 118.600 -0.017 0.000 2.401 353 c HA 0.796 5.369 4.570 0.004 0.000 0.356 353 c C 0.189 174.171 174.090 -0.180 0.000 1.192 353 c CA -0.722 55.507 56.329 -0.168 0.000 2.028 353 c CB 1.259 43.568 42.510 -0.336 0.000 2.344 353 c HN 1.014 nan 8.230 nan 0.000 0.525 354 E N 0.446 120.406 120.200 -0.401 0.000 2.238 354 E HA 0.785 5.138 4.350 0.004 0.000 0.267 354 E C -1.667 174.513 176.600 -0.699 0.000 0.887 354 E CA -0.339 55.846 56.400 -0.358 0.000 0.769 354 E CB 1.345 30.914 29.700 -0.219 0.000 1.187 354 E HN 0.508 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.893 119.950 -0.096 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.959 58.000 -0.068 0.000 1.383 355 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574