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 1wk9_1_A DATA FIRST_RESID 195 DATA SEQUENCE GKLYTLRYEV EGGGFIEIAT VRPETVFADQ AIAVHPEDER YRHLLGKRAR DATA SEQUENCE IPLTEVWIPI LADPAVEKDF GTGALKVTPA HDPLDYEIGE RHGLKPVSVI DATA SEQUENCE NLEGRMEGER VPEALRGLDR FEARRKAVEL FREAGHLVKE EDY 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 195 G HA2 0.000 nan 3.960 nan 0.000 0.244 195 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 195 G C 0.000 175.031 174.900 0.219 0.000 0.946 195 G CA 0.000 45.179 45.100 0.132 0.000 0.502 196 K N -0.891 119.584 120.400 0.125 0.000 2.482 196 K HA 0.645 4.965 4.320 -0.000 0.000 0.257 196 K C -1.625 174.808 176.600 -0.279 0.000 0.969 196 K CA -0.919 55.296 56.287 -0.120 0.000 0.842 196 K CB 2.974 35.247 32.500 -0.378 0.000 1.359 196 K HN 0.369 nan 8.250 nan 0.000 0.441 197 L N 2.211 123.192 121.223 -0.404 0.000 2.287 197 L HA 0.421 4.761 4.340 -0.000 0.000 0.287 197 L C -1.669 174.938 176.870 -0.439 0.000 1.022 197 L CA -0.189 54.477 54.840 -0.290 0.000 0.814 197 L CB 0.413 42.346 42.059 -0.210 0.000 1.217 197 L HN 0.421 nan 8.230 nan 0.000 0.420 198 Y N 2.478 122.803 120.300 0.042 0.000 2.360 198 Y HA 0.612 5.162 4.550 -0.000 0.000 0.337 198 Y C 0.424 176.327 175.900 0.005 0.000 1.039 198 Y CA -0.736 57.382 58.100 0.030 0.000 1.109 198 Y CB 1.896 40.392 38.460 0.061 0.000 1.201 198 Y HN 0.487 nan 8.280 nan 0.000 0.458 199 T N 5.140 119.774 114.554 0.134 0.000 2.770 199 T HA 0.619 4.969 4.350 -0.000 0.000 0.283 199 T C -0.471 174.261 174.700 0.052 0.000 0.988 199 T CA -0.634 61.503 62.100 0.062 0.000 0.957 199 T CB 0.274 69.158 68.868 0.028 0.000 0.930 199 T HN 0.367 nan 8.240 nan 0.000 0.443 200 L N 3.401 124.637 121.223 0.022 0.000 2.333 200 L HA 0.684 5.024 4.340 -0.000 0.000 0.269 200 L C 0.380 177.299 176.870 0.082 0.000 1.010 200 L CA -1.323 53.521 54.840 0.007 0.000 0.818 200 L CB 1.777 43.790 42.059 -0.077 0.000 1.306 200 L HN 0.572 nan 8.230 nan 0.000 0.430 201 R N 1.164 121.732 120.500 0.114 0.000 2.338 201 R HA 0.502 4.842 4.340 -0.000 0.000 0.317 201 R C -1.660 174.942 176.300 0.505 0.000 0.968 201 R CA -0.584 55.625 56.100 0.182 0.000 0.849 201 R CB 0.737 30.928 30.300 -0.181 0.000 1.128 201 R HN 0.478 nan 8.270 nan 0.000 0.448 202 Y N 1.499 121.927 120.300 0.213 0.000 2.341 202 Y HA 0.183 4.733 4.550 -0.000 0.000 0.337 202 Y C 0.261 176.316 175.900 0.258 0.000 1.014 202 Y CA -1.205 56.992 58.100 0.162 0.000 1.111 202 Y CB 2.099 40.548 38.460 -0.018 0.000 1.194 202 Y HN 0.585 nan 8.280 nan 0.000 0.462 203 E N 1.896 122.264 120.200 0.280 0.000 2.414 203 E HA 0.144 4.494 4.350 -0.000 0.000 0.263 203 E C -1.025 175.575 176.600 -0.000 0.000 1.000 203 E CA -0.061 56.284 56.400 -0.092 0.000 0.914 203 E CB 0.788 30.405 29.700 -0.137 0.000 0.948 203 E HN 0.267 nan 8.360 nan 0.000 0.444 204 V N 3.669 123.568 119.914 -0.025 0.000 2.532 204 V HA 0.088 4.208 4.120 -0.000 0.000 0.295 204 V C 0.224 176.446 176.094 0.214 0.000 1.041 204 V CA -0.619 61.763 62.300 0.137 0.000 0.926 204 V CB 1.638 33.504 31.823 0.072 0.000 0.992 204 V HN 0.715 nan 8.190 nan 0.000 0.457 205 E N 2.372 122.744 120.200 0.287 0.000 2.480 205 E HA 0.270 4.620 4.350 -0.000 0.000 0.258 205 E C 1.178 177.786 176.600 0.013 0.000 0.984 205 E CA 1.063 57.502 56.400 0.066 0.000 0.930 205 E CB 0.174 29.817 29.700 -0.095 0.000 0.936 205 E HN 1.016 nan 8.360 nan 0.000 0.466 206 G N 2.621 111.412 108.800 -0.015 0.000 2.234 206 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.235 206 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.235 206 G C 0.456 175.355 174.900 -0.001 0.000 0.997 206 G CA -0.253 44.840 45.100 -0.011 0.000 0.623 206 G HN 1.435 nan 8.290 nan 0.000 0.514 207 G N -1.577 107.217 108.800 -0.010 0.000 2.402 207 G HA2 0.607 4.567 3.960 -0.000 0.000 0.666 207 G HA3 0.607 4.567 3.960 -0.000 0.000 0.666 207 G C 0.860 175.706 174.900 -0.090 0.000 1.402 207 G CA 1.095 46.162 45.100 -0.054 0.000 0.920 207 G HN 2.575 nan 8.290 nan 0.000 0.651 208 G N -0.928 107.750 108.800 -0.203 0.000 2.660 208 G HA2 0.408 4.367 3.960 -0.000 0.000 0.215 208 G HA3 0.408 4.367 3.960 -0.000 0.000 0.215 208 G C -0.490 174.134 174.900 -0.460 0.000 1.345 208 G CA 0.208 45.218 45.100 -0.150 0.000 0.877 208 G HN 1.795 nan 8.290 nan 0.000 0.549 209 F N -1.083 118.932 119.950 0.109 0.000 2.643 209 F HA 0.779 5.306 4.527 -0.000 0.000 0.314 209 F C 0.293 176.157 175.800 0.106 0.000 1.096 209 F CA -0.735 57.332 58.000 0.111 0.000 0.953 209 F CB 2.213 41.271 39.000 0.096 0.000 1.345 209 F HN 0.615 nan 8.300 nan 0.000 0.468 210 I N 1.133 121.874 120.570 0.285 0.000 2.498 210 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 210 I C -1.194 174.961 176.117 0.064 0.000 1.032 210 I CA -0.290 61.092 61.300 0.136 0.000 1.073 210 I CB 1.718 39.706 38.000 -0.019 0.000 1.251 210 I HN 0.645 nan 8.210 nan 0.000 0.426 211 E N 6.704 126.931 120.200 0.045 0.000 2.216 211 E HA 0.520 4.870 4.350 -0.000 0.000 0.279 211 E C -1.300 175.221 176.600 -0.132 0.000 0.997 211 E CA -0.651 55.742 56.400 -0.012 0.000 0.817 211 E CB 2.418 32.145 29.700 0.045 0.000 1.096 211 E HN 0.385 nan 8.360 nan 0.000 0.393 212 I N 1.665 122.126 120.570 -0.183 0.000 2.689 212 I HA 0.437 4.607 4.170 -0.000 0.000 0.299 212 I C -0.697 175.367 176.117 -0.088 0.000 1.059 212 I CA -0.499 60.671 61.300 -0.217 0.000 1.055 212 I CB 2.106 39.847 38.000 -0.431 0.000 1.243 212 I HN 0.530 nan 8.210 nan 0.000 0.425 213 A N 2.982 125.774 122.820 -0.047 0.000 2.337 213 A HA 0.918 5.238 4.320 -0.000 0.000 0.329 213 A C -0.461 177.139 177.584 0.027 0.000 1.146 213 A CA -0.455 51.588 52.037 0.010 0.000 0.800 213 A CB 1.527 20.537 19.000 0.018 0.000 1.220 213 A HN 0.644 nan 8.150 nan 0.000 0.472 214 T N -0.078 114.524 114.554 0.079 0.000 2.885 214 T HA 0.419 4.769 4.350 -0.000 0.000 0.322 214 T C 0.038 174.842 174.700 0.174 0.000 1.387 214 T CA 0.285 62.444 62.100 0.098 0.000 1.041 214 T CB 1.320 70.236 68.868 0.080 0.000 1.287 214 T HN 1.575 nan 8.240 nan 0.000 0.491 215 V N 1.434 121.435 119.914 0.146 0.000 3.483 215 V HA 0.587 4.707 4.120 -0.000 0.000 0.301 215 V C 0.667 176.874 176.094 0.187 0.000 1.389 215 V CA -0.006 62.407 62.300 0.188 0.000 1.101 215 V CB -0.332 31.563 31.823 0.120 0.000 0.971 215 V HN 0.676 nan 8.190 nan 0.000 0.434 216 R N 1.493 122.074 120.500 0.135 0.000 2.835 216 R HA 0.326 4.666 4.340 -0.000 0.000 0.290 216 R C -1.978 174.350 176.300 0.048 0.000 1.410 216 R CA -1.376 54.763 56.100 0.065 0.000 1.590 216 R CB 1.026 31.331 30.300 0.009 0.000 1.288 216 R HN 0.332 nan 8.270 nan 0.000 0.637 217 P HA -0.242 nan 4.420 nan 0.000 0.217 217 P C 1.061 178.380 177.300 0.033 0.000 1.148 217 P CA 1.415 64.572 63.100 0.094 0.000 0.828 217 P CB 0.336 32.048 31.700 0.020 0.000 0.783 218 E N 0.731 120.923 120.200 -0.014 0.000 2.268 218 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 218 E C 1.426 178.006 176.600 -0.032 0.000 0.995 218 E CA 1.803 58.206 56.400 0.006 0.000 0.836 218 E CB -1.681 27.997 29.700 -0.037 0.000 0.763 218 E HN 0.347 nan 8.360 nan 0.000 0.491 219 T N -1.871 112.624 114.554 -0.098 0.000 3.129 219 T HA 0.147 4.497 4.350 -0.000 0.000 0.251 219 T C 1.894 176.518 174.700 -0.126 0.000 1.117 219 T CA 0.366 62.410 62.100 -0.094 0.000 1.034 219 T CB -0.083 68.739 68.868 -0.078 0.000 0.968 219 T HN -0.029 nan 8.240 nan 0.000 0.526 220 V N 1.118 120.847 119.914 -0.309 0.000 2.380 220 V HA -0.152 3.968 4.120 -0.000 0.000 0.251 220 V C 2.088 177.915 176.094 -0.444 0.000 1.063 220 V CA 1.829 63.891 62.300 -0.397 0.000 1.055 220 V CB -0.981 30.517 31.823 -0.542 0.000 0.657 220 V HN 0.613 nan 8.190 nan 0.000 0.455 221 F N 0.251 120.234 119.950 0.056 0.000 2.451 221 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 221 F C 2.116 177.941 175.800 0.042 0.000 1.101 221 F CA 0.810 58.823 58.000 0.021 0.000 1.436 221 F CB -0.436 38.563 39.000 -0.001 0.000 1.074 221 F HN 0.137 nan 8.300 nan 0.000 0.553 222 A N -1.190 121.720 122.820 0.148 0.000 2.308 222 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 222 A C 0.225 177.871 177.584 0.104 0.000 1.216 222 A CA -0.236 51.899 52.037 0.163 0.000 0.864 222 A CB -0.452 18.722 19.000 0.290 0.000 0.902 222 A HN -0.015 nan 8.150 nan 0.000 0.499 223 D N 0.812 121.253 120.400 0.068 0.000 2.493 223 D HA 0.094 4.734 4.640 -0.000 0.000 0.240 223 D C 0.734 177.066 176.300 0.054 0.000 1.142 223 D CA 0.494 54.529 54.000 0.059 0.000 0.872 223 D CB 0.725 41.572 40.800 0.079 0.000 1.173 223 D HN 0.220 nan 8.370 nan 0.000 0.467 224 Q N 0.054 119.876 119.800 0.037 0.000 2.214 224 Q HA 0.392 4.732 4.340 -0.000 0.000 0.229 224 Q C -0.256 175.752 176.000 0.014 0.000 0.835 224 Q CA 0.045 55.865 55.803 0.029 0.000 0.953 224 Q CB 1.339 30.088 28.738 0.019 0.000 1.131 224 Q HN 0.530 nan 8.270 nan 0.000 0.501 225 A N 0.334 123.153 122.820 -0.002 0.000 2.586 225 A HA 0.601 4.921 4.320 -0.000 0.000 0.291 225 A C -1.684 175.860 177.584 -0.065 0.000 1.062 225 A CA -0.566 51.449 52.037 -0.036 0.000 0.666 225 A CB 0.856 19.805 19.000 -0.085 0.000 1.281 225 A HN 0.028 nan 8.150 nan 0.000 0.421 226 I N 0.971 121.480 120.570 -0.102 0.000 2.418 226 I HA 0.640 4.810 4.170 -0.000 0.000 0.287 226 I C 0.481 176.495 176.117 -0.172 0.000 1.008 226 I CA -0.476 60.725 61.300 -0.165 0.000 1.104 226 I CB 0.983 38.851 38.000 -0.219 0.000 1.264 226 I HN 0.917 nan 8.210 nan 0.000 0.438 227 A N 6.921 129.639 122.820 -0.169 0.000 2.324 227 A HA 0.871 5.191 4.320 -0.000 0.000 0.330 227 A C -0.383 177.119 177.584 -0.137 0.000 1.165 227 A CA -0.451 51.490 52.037 -0.160 0.000 0.813 227 A CB 1.472 20.389 19.000 -0.138 0.000 1.197 227 A HN 0.614 nan 8.150 nan 0.000 0.484 228 V N -0.017 119.838 119.914 -0.098 0.000 3.040 228 V HA 0.603 4.723 4.120 -0.000 0.000 0.312 228 V C -0.284 175.840 176.094 0.050 0.000 1.115 228 V CA -0.879 61.410 62.300 -0.019 0.000 0.998 228 V CB 1.174 33.001 31.823 0.007 0.000 1.042 228 V HN 1.031 nan 8.190 nan 0.000 0.433 229 H N 4.381 123.473 119.070 0.037 0.000 2.764 229 H HA 0.395 4.951 4.556 -0.000 0.000 0.341 229 H C -1.586 173.768 175.328 0.042 0.000 1.072 229 H CA -0.849 55.217 56.048 0.030 0.000 1.444 229 H CB 1.935 31.710 29.762 0.021 0.000 1.458 229 H HN 0.568 nan 8.280 nan 0.000 0.572 230 P HA -0.172 nan 4.420 nan 0.000 0.221 230 P C 0.139 177.510 177.300 0.117 0.000 1.145 230 P CA 1.364 64.441 63.100 -0.038 0.000 0.795 230 P CB 0.345 31.973 31.700 -0.120 0.000 0.775 231 E N -0.695 119.720 120.200 0.358 0.000 2.479 231 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 231 E C 0.399 177.094 176.600 0.159 0.000 1.049 231 E CA -0.224 56.328 56.400 0.253 0.000 0.870 231 E CB -0.122 29.733 29.700 0.260 0.000 0.944 231 E HN 0.160 nan 8.360 nan 0.000 0.492 232 D N 1.346 121.856 120.400 0.184 0.000 2.344 232 D HA -0.013 4.627 4.640 -0.000 0.000 0.253 232 D C 0.387 176.704 176.300 0.029 0.000 1.255 232 D CA 0.133 54.185 54.000 0.086 0.000 0.894 232 D CB 0.903 41.803 40.800 0.166 0.000 1.067 232 D HN -0.050 nan 8.370 nan 0.000 0.492 233 E N 2.483 122.673 120.200 -0.017 0.000 2.267 233 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 233 E C 1.776 178.332 176.600 -0.073 0.000 0.998 233 E CA 0.940 57.327 56.400 -0.021 0.000 0.830 233 E CB 0.155 29.836 29.700 -0.031 0.000 0.751 233 E HN 0.454 nan 8.360 nan 0.000 0.491 234 R N -0.781 119.564 120.500 -0.259 0.000 2.115 234 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 234 R C 1.002 176.992 176.300 -0.517 0.000 1.111 234 R CA 1.274 57.065 56.100 -0.514 0.000 0.976 234 R CB -0.019 29.690 30.300 -0.984 0.000 0.870 234 R HN 0.362 nan 8.270 nan 0.000 0.445 235 Y N -1.579 118.757 120.300 0.061 0.000 2.527 235 Y HA 0.300 4.850 4.550 -0.000 0.000 0.247 235 Y C 1.749 177.582 175.900 -0.111 0.000 1.138 235 Y CA -0.679 57.378 58.100 -0.072 0.000 1.228 235 Y CB 0.330 38.750 38.460 -0.066 0.000 1.252 235 Y HN -0.187 nan 8.280 nan 0.000 0.531 236 R N 0.750 121.324 120.500 0.122 0.000 2.119 236 R HA -0.205 4.135 4.340 -0.000 0.000 0.246 236 R C 1.945 178.290 176.300 0.075 0.000 1.146 236 R CA 2.017 58.178 56.100 0.101 0.000 0.962 236 R CB -0.573 29.793 30.300 0.110 0.000 0.863 236 R HN 0.580 nan 8.270 nan 0.000 0.442 237 H N -0.164 118.938 119.070 0.053 0.000 2.546 237 H HA -0.011 4.545 4.556 -0.000 0.000 0.277 237 H C 1.570 176.931 175.328 0.055 0.000 1.004 237 H CA 0.750 56.824 56.048 0.043 0.000 1.231 237 H CB -0.170 29.611 29.762 0.032 0.000 1.382 237 H HN 0.254 nan 8.280 nan 0.000 0.580 238 L N 0.848 121.834 121.223 -0.394 0.000 2.567 238 L HA 0.192 4.532 4.340 -0.000 0.000 0.225 238 L C 0.752 177.571 176.870 -0.084 0.000 1.119 238 L CA -0.152 54.549 54.840 -0.232 0.000 0.871 238 L CB 0.095 42.007 42.059 -0.245 0.000 1.036 238 L HN 0.057 nan 8.230 nan 0.000 0.459 239 L N 0.684 121.877 121.223 -0.050 0.000 2.540 239 L HA 0.078 4.418 4.340 -0.000 0.000 0.276 239 L C 1.407 178.269 176.870 -0.013 0.000 1.212 239 L CA 0.957 55.783 54.840 -0.023 0.000 0.893 239 L CB 0.279 42.337 42.059 -0.003 0.000 1.138 239 L HN 0.370 nan 8.230 nan 0.000 0.491 240 G N 2.047 110.840 108.800 -0.012 0.000 2.241 240 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 240 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 240 G C 0.442 175.338 174.900 -0.006 0.000 0.998 240 G CA -0.159 44.937 45.100 -0.005 0.000 0.621 240 G HN 0.533 nan 8.290 nan 0.000 0.519 241 K N 0.032 120.429 120.400 -0.005 0.000 2.209 241 K HA 0.723 5.043 4.320 -0.000 0.000 0.238 241 K C 0.497 177.118 176.600 0.035 0.000 1.028 241 K CA -0.639 55.650 56.287 0.004 0.000 0.935 241 K CB 0.873 33.378 32.500 0.009 0.000 1.162 241 K HN 0.214 nan 8.250 nan 0.000 0.485 242 R N -0.463 120.084 120.500 0.078 0.000 2.832 242 R HA 0.588 4.928 4.340 -0.000 0.000 0.271 242 R C -1.104 175.422 176.300 0.376 0.000 0.996 242 R CA -0.773 55.450 56.100 0.205 0.000 0.977 242 R CB 1.966 32.399 30.300 0.222 0.000 1.168 242 R HN 0.638 nan 8.270 nan 0.000 0.482 243 A N 1.313 124.352 122.820 0.366 0.000 2.365 243 A HA 0.545 4.865 4.320 -0.000 0.000 0.318 243 A C -0.977 176.633 177.584 0.043 0.000 1.091 243 A CA -0.719 51.474 52.037 0.260 0.000 0.763 243 A CB 1.359 20.459 19.000 0.167 0.000 1.248 243 A HN 0.692 nan 8.150 nan 0.000 0.442 244 R N 2.518 122.748 120.500 -0.449 0.000 2.265 244 R HA 0.512 4.852 4.340 -0.000 0.000 0.319 244 R C -0.839 175.150 176.300 -0.518 0.000 1.006 244 R CA -0.533 55.002 56.100 -0.941 0.000 0.880 244 R CB 0.410 29.772 30.300 -1.563 0.000 1.077 244 R HN 0.716 nan 8.270 nan 0.000 0.454 245 I N 7.230 127.533 120.570 -0.445 0.000 2.598 245 I HA 0.070 4.240 4.170 -0.000 0.000 0.284 245 I C -1.853 173.946 176.117 -0.530 0.000 1.140 245 I CA -1.745 59.250 61.300 -0.509 0.000 1.420 245 I CB 0.798 38.655 38.000 -0.238 0.000 1.387 245 I HN 0.411 nan 8.210 nan 0.000 0.553 246 P HA 0.029 nan 4.420 nan 0.000 0.264 246 P C 0.295 177.493 177.300 -0.170 0.000 1.183 246 P CA 0.178 62.821 63.100 -0.760 0.000 0.763 246 P CB 0.339 31.293 31.700 -1.244 0.000 0.807 247 L N -0.974 120.198 121.223 -0.085 0.000 4.759 247 L HA -0.241 4.099 4.340 -0.000 0.000 0.419 247 L C 0.591 177.466 176.870 0.009 0.000 1.093 247 L CA 1.097 55.968 54.840 0.051 0.000 1.037 247 L CB -2.859 39.286 42.059 0.142 0.000 2.095 247 L HN 0.556 nan 8.230 nan 0.000 0.739 248 T N -5.418 109.114 114.554 -0.038 0.000 2.831 248 T HA 0.615 4.965 4.350 -0.000 0.000 0.287 248 T C 0.333 174.976 174.700 -0.095 0.000 1.070 248 T CA -0.755 61.317 62.100 -0.047 0.000 1.010 248 T CB 2.599 71.454 68.868 -0.022 0.000 1.264 248 T HN 0.043 nan 8.240 nan 0.000 0.532 249 E N 0.419 120.583 120.200 -0.059 0.000 2.569 249 E HA 0.317 4.667 4.350 -0.000 0.000 0.205 249 E C -0.286 176.297 176.600 -0.029 0.000 1.006 249 E CA -0.128 56.250 56.400 -0.036 0.000 0.985 249 E CB 0.649 30.378 29.700 0.048 0.000 1.060 249 E HN 0.505 nan 8.360 nan 0.000 0.460 250 V N 1.096 120.947 119.914 -0.105 0.000 2.465 250 V HA 0.243 4.363 4.120 -0.000 0.000 0.279 250 V C -0.310 175.694 176.094 -0.149 0.000 1.045 250 V CA -0.503 61.779 62.300 -0.030 0.000 0.938 250 V CB 0.717 32.541 31.823 0.001 0.000 0.986 250 V HN 0.115 nan 8.190 nan 0.000 0.467 251 W N 5.388 126.702 121.300 0.022 0.000 2.573 251 W HA 0.792 5.452 4.660 -0.000 0.000 0.326 251 W C -0.052 176.481 176.519 0.024 0.000 1.049 251 W CA -0.528 56.831 57.345 0.023 0.000 1.220 251 W CB 1.456 30.925 29.460 0.015 0.000 1.373 251 W HN 0.537 nan 8.180 nan 0.000 0.507 252 I N 1.369 122.089 120.570 0.249 0.000 2.785 252 I HA 0.675 4.845 4.170 -0.000 0.000 0.302 252 I C -2.491 173.702 176.117 0.127 0.000 1.069 252 I CA -3.149 58.240 61.300 0.147 0.000 1.045 252 I CB 2.310 40.365 38.000 0.091 0.000 1.236 252 I HN 0.061 nan 8.210 nan 0.000 0.429 253 P HA 0.311 nan 4.420 nan 0.000 0.275 253 P C -0.783 176.511 177.300 -0.010 0.000 1.228 253 P CA 0.030 63.149 63.100 0.031 0.000 0.786 253 P CB 1.387 33.091 31.700 0.006 0.000 0.927 254 I N 3.670 124.228 120.570 -0.020 0.000 2.307 254 I HA 0.231 4.401 4.170 -0.000 0.000 0.289 254 I C 0.372 176.443 176.117 -0.077 0.000 1.021 254 I CA -0.743 60.518 61.300 -0.065 0.000 1.224 254 I CB 0.688 38.653 38.000 -0.058 0.000 1.376 254 I HN 0.231 nan 8.210 nan 0.000 0.470 255 L N 4.709 125.858 121.223 -0.124 0.000 2.283 255 L HA 1.010 5.350 4.340 -0.000 0.000 0.259 255 L C -0.337 176.442 176.870 -0.152 0.000 1.027 255 L CA -0.844 53.909 54.840 -0.145 0.000 0.828 255 L CB 1.402 43.313 42.059 -0.247 0.000 1.380 255 L HN 0.442 nan 8.230 nan 0.000 0.425 256 A N 0.167 122.927 122.820 -0.099 0.000 2.290 256 A HA 0.688 5.008 4.320 -0.000 0.000 0.310 256 A C -0.953 176.610 177.584 -0.034 0.000 1.202 256 A CA -0.236 51.762 52.037 -0.064 0.000 0.837 256 A CB 0.266 19.249 19.000 -0.029 0.000 1.139 256 A HN 0.800 nan 8.150 nan 0.000 0.509 257 D N 3.453 123.818 120.400 -0.058 0.000 2.970 257 D HA 0.312 4.952 4.640 -0.000 0.000 0.230 257 D C -2.286 173.970 176.300 -0.075 0.000 1.276 257 D CA -1.222 52.784 54.000 0.010 0.000 0.910 257 D CB 2.553 43.388 40.800 0.058 0.000 1.590 257 D HN 0.239 nan 8.370 nan 0.000 0.551 258 P HA -0.011 nan 4.420 nan 0.000 0.230 258 P C 0.884 178.210 177.300 0.042 0.000 1.158 258 P CA 0.296 63.306 63.100 -0.149 0.000 0.769 258 P CB 0.289 31.922 31.700 -0.111 0.000 0.807 259 A N -0.101 122.748 122.820 0.047 0.000 2.206 259 A HA 0.103 4.423 4.320 -0.000 0.000 0.211 259 A C 1.138 178.772 177.584 0.083 0.000 1.158 259 A CA 0.227 52.306 52.037 0.070 0.000 0.761 259 A CB -0.727 18.312 19.000 0.065 0.000 0.801 259 A HN 0.062 nan 8.150 nan 0.000 0.473 260 V N 1.988 121.959 119.914 0.095 0.000 2.555 260 V HA 0.096 4.216 4.120 -0.000 0.000 0.286 260 V C -0.029 176.108 176.094 0.070 0.000 1.044 260 V CA -0.271 62.084 62.300 0.092 0.000 1.026 260 V CB 0.971 32.842 31.823 0.081 0.000 0.981 260 V HN 0.376 nan 8.190 nan 0.000 0.480 261 E N 4.367 124.540 120.200 -0.044 0.000 2.115 261 E HA 0.230 4.580 4.350 -0.000 0.000 0.282 261 E C 0.571 177.068 176.600 -0.172 0.000 0.987 261 E CA -0.404 55.828 56.400 -0.280 0.000 0.797 261 E CB 1.496 30.651 29.700 -0.909 0.000 1.086 261 E HN 0.532 nan 8.360 nan 0.000 0.397 262 K N 1.345 121.656 120.400 -0.147 0.000 2.209 262 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 262 K C 0.562 177.147 176.600 -0.026 0.000 1.048 262 K CA 0.967 57.226 56.287 -0.046 0.000 0.940 262 K CB 0.277 32.726 32.500 -0.085 0.000 0.729 262 K HN 0.273 nan 8.250 nan 0.000 0.451 263 D N -0.338 119.996 120.400 -0.110 0.000 2.349 263 D HA 0.003 4.643 4.640 -0.000 0.000 0.215 263 D C -0.232 176.184 176.300 0.193 0.000 1.016 263 D CA 0.416 54.413 54.000 -0.005 0.000 0.870 263 D CB 0.177 40.953 40.800 -0.040 0.000 0.917 263 D HN -0.035 nan 8.370 nan 0.000 0.524 264 F N 1.171 121.137 119.950 0.026 0.000 2.424 264 F HA 0.440 4.967 4.527 -0.000 0.000 0.356 264 F C 1.782 177.597 175.800 0.025 0.000 1.110 264 F CA -0.793 57.223 58.000 0.027 0.000 1.161 264 F CB 0.493 39.509 39.000 0.027 0.000 1.115 264 F HN 0.032 nan 8.300 nan 0.000 0.507 265 G N 2.949 111.870 108.800 0.201 0.000 2.574 265 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.286 265 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.286 265 G C 0.985 175.946 174.900 0.103 0.000 1.212 265 G CA 0.530 45.694 45.100 0.107 0.000 0.979 265 G HN 0.939 nan 8.290 nan 0.000 0.557 266 T N -1.607 112.994 114.554 0.079 0.000 3.129 266 T HA 0.442 4.792 4.350 -0.000 0.000 0.251 266 T C 2.413 177.223 174.700 0.183 0.000 1.117 266 T CA 1.642 63.809 62.100 0.112 0.000 1.034 266 T CB 0.195 69.115 68.868 0.086 0.000 0.968 266 T HN 2.787 nan 8.240 nan 0.000 0.526 267 G N 0.944 109.826 108.800 0.136 0.000 2.213 267 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.236 267 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.236 267 G C 0.222 175.149 174.900 0.046 0.000 0.991 267 G CA -0.243 44.958 45.100 0.169 0.000 0.629 267 G HN 1.279 nan 8.290 nan 0.000 0.517 268 A N 0.184 122.917 122.820 -0.145 0.000 2.258 268 A HA 0.794 5.114 4.320 -0.000 0.000 0.316 268 A C -0.414 177.037 177.584 -0.222 0.000 1.279 268 A CA -0.428 51.381 52.037 -0.380 0.000 0.876 268 A CB 1.246 19.806 19.000 -0.732 0.000 1.170 268 A HN 1.337 nan 8.150 nan 0.000 0.520 269 L N 3.634 124.758 121.223 -0.165 0.000 2.272 269 L HA 0.447 4.787 4.340 -0.000 0.000 0.289 269 L C 0.488 177.277 176.870 -0.136 0.000 1.032 269 L CA -0.382 54.395 54.840 -0.105 0.000 0.810 269 L CB 0.902 42.942 42.059 -0.032 0.000 1.205 269 L HN 0.690 nan 8.230 nan 0.000 0.422 270 K N 4.477 124.797 120.400 -0.135 0.000 2.350 270 K HA 0.468 4.788 4.320 -0.000 0.000 0.279 270 K C -1.199 175.374 176.600 -0.046 0.000 1.027 270 K CA -0.654 55.563 56.287 -0.117 0.000 0.969 270 K CB 0.975 33.417 32.500 -0.098 0.000 0.954 270 K HN 0.394 nan 8.250 nan 0.000 0.474 271 V N 3.033 122.927 119.914 -0.033 0.000 2.357 271 V HA 0.248 4.368 4.120 -0.000 0.000 0.284 271 V C -0.237 175.870 176.094 0.022 0.000 1.018 271 V CA -0.779 61.517 62.300 -0.007 0.000 0.841 271 V CB 1.249 33.053 31.823 -0.031 0.000 0.991 271 V HN 0.999 nan 8.190 nan 0.000 0.437 272 T N 2.330 116.914 114.554 0.049 0.000 3.150 272 T HA 0.364 4.714 4.350 -0.000 0.000 0.383 272 T C -2.111 172.629 174.700 0.066 0.000 1.313 272 T CA -1.878 60.266 62.100 0.073 0.000 1.235 272 T CB 1.506 70.457 68.868 0.138 0.000 1.088 272 T HN 0.339 nan 8.240 nan 0.000 0.556 273 P HA -0.116 nan 4.420 nan 0.000 0.217 273 P C 1.657 179.016 177.300 0.099 0.000 1.151 273 P CA 1.249 64.399 63.100 0.083 0.000 0.849 273 P CB 0.017 31.727 31.700 0.016 0.000 0.787 274 A N -1.618 121.165 122.820 -0.061 0.000 2.119 274 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 274 A C 1.372 178.728 177.584 -0.380 0.000 1.153 274 A CA 1.221 53.108 52.037 -0.250 0.000 0.692 274 A CB -0.963 17.765 19.000 -0.455 0.000 0.799 274 A HN 0.261 nan 8.150 nan 0.000 0.458 275 H N -1.221 117.885 119.070 0.058 0.000 2.785 275 H HA 0.246 4.802 4.556 -0.000 0.000 0.268 275 H C -0.937 174.409 175.328 0.030 0.000 1.153 275 H CA -0.043 56.024 56.048 0.032 0.000 1.111 275 H CB 0.598 30.372 29.762 0.020 0.000 1.633 275 H HN 0.509 nan 8.280 nan 0.000 0.576 276 D N 0.770 121.245 120.400 0.124 0.000 2.937 276 D HA 0.062 4.702 4.640 -0.000 0.000 0.215 276 D C -2.280 174.080 176.300 0.100 0.000 1.274 276 D CA -1.410 52.649 54.000 0.097 0.000 0.869 276 D CB 3.382 44.239 40.800 0.094 0.000 1.675 276 D HN -0.101 nan 8.370 nan 0.000 0.538 277 P HA -0.088 nan 4.420 nan 0.000 0.219 277 P C 1.644 179.023 177.300 0.131 0.000 1.150 277 P CA 0.388 63.535 63.100 0.078 0.000 0.814 277 P CB 0.656 32.374 31.700 0.029 0.000 0.787 278 L N 0.522 121.808 121.223 0.105 0.000 2.072 278 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 278 L C 1.726 178.663 176.870 0.111 0.000 1.079 278 L CA 2.061 56.964 54.840 0.104 0.000 0.752 278 L CB -1.419 40.692 42.059 0.087 0.000 0.906 278 L HN -0.259 nan 8.230 nan 0.000 0.436 279 D N -1.103 119.360 120.400 0.105 0.000 2.182 279 D HA -0.260 4.380 4.640 -0.000 0.000 0.201 279 D C 1.954 178.314 176.300 0.100 0.000 0.986 279 D CA 1.583 55.635 54.000 0.086 0.000 0.847 279 D CB -0.337 40.510 40.800 0.078 0.000 0.942 279 D HN 0.517 nan 8.370 nan 0.000 0.467 280 Y N 1.770 122.082 120.300 0.021 0.000 2.165 280 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 280 Y C 2.018 177.932 175.900 0.025 0.000 1.155 280 Y CA 1.669 59.777 58.100 0.014 0.000 1.164 280 Y CB 0.036 38.500 38.460 0.007 0.000 0.978 280 Y HN -0.003 nan 8.280 nan 0.000 0.513 281 E N -0.146 120.128 120.200 0.124 0.000 2.150 281 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 281 E C 2.211 178.811 176.600 0.000 0.000 0.985 281 E CA 1.362 57.789 56.400 0.045 0.000 0.814 281 E CB -0.169 29.592 29.700 0.102 0.000 0.752 281 E HN 0.545 nan 8.360 nan 0.000 0.466 282 I N 0.948 121.541 120.570 0.038 0.000 2.252 282 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 282 I C 2.571 178.743 176.117 0.091 0.000 1.102 282 I CA 1.142 62.499 61.300 0.096 0.000 1.385 282 I CB -0.487 37.550 38.000 0.061 0.000 1.064 282 I HN 0.148 nan 8.210 nan 0.000 0.414 283 G N 0.145 108.928 108.800 -0.029 0.000 2.442 283 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 283 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 283 G C 1.548 176.366 174.900 -0.137 0.000 1.141 283 G CA 0.681 45.729 45.100 -0.086 0.000 0.763 283 G HN 0.410 nan 8.290 nan 0.000 0.554 284 E N -0.349 119.715 120.200 -0.226 0.000 2.107 284 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 284 E C 2.683 179.207 176.600 -0.127 0.000 0.982 284 E CA 0.319 56.595 56.400 -0.208 0.000 0.809 284 E CB -0.017 29.553 29.700 -0.217 0.000 0.756 284 E HN 0.258 nan 8.360 nan 0.000 0.459 285 R N -0.236 120.198 120.500 -0.110 0.000 2.115 285 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 285 R C 1.464 177.523 176.300 -0.401 0.000 1.111 285 R CA 1.058 57.022 56.100 -0.227 0.000 0.976 285 R CB 0.149 30.319 30.300 -0.217 0.000 0.870 285 R HN 0.255 nan 8.270 nan 0.000 0.445 286 H N -1.951 117.080 119.070 -0.064 0.000 2.542 286 H HA 0.233 4.789 4.556 -0.000 0.000 0.283 286 H C 0.611 175.908 175.328 -0.051 0.000 1.059 286 H CA 0.537 56.555 56.048 -0.051 0.000 1.162 286 H CB 1.151 30.886 29.762 -0.044 0.000 1.539 286 H HN 0.390 nan 8.280 nan 0.000 0.543 287 G N 1.938 110.736 108.800 -0.003 0.000 2.249 287 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.273 287 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.273 287 G C 0.173 175.070 174.900 -0.006 0.000 1.036 287 G CA 0.063 45.153 45.100 -0.017 0.000 0.824 287 G HN 0.275 nan 8.290 nan 0.000 0.504 288 L N -0.196 121.022 121.223 -0.009 0.000 2.417 288 L HA 0.400 4.740 4.340 -0.000 0.000 0.268 288 L C 0.610 177.463 176.870 -0.029 0.000 1.158 288 L CA -0.619 54.215 54.840 -0.011 0.000 0.819 288 L CB 0.622 42.675 42.059 -0.011 0.000 1.112 288 L HN -0.067 nan 8.230 nan 0.000 0.458 289 K N 3.520 123.914 120.400 -0.010 0.000 2.248 289 K HA 0.339 4.659 4.320 -0.000 0.000 0.281 289 K C -2.340 174.259 176.600 -0.003 0.000 1.054 289 K CA -1.950 54.333 56.287 -0.006 0.000 0.903 289 K CB 0.861 33.365 32.500 0.007 0.000 1.077 289 K HN 0.282 nan 8.250 nan 0.000 0.474 290 P HA 0.084 nan 4.420 nan 0.000 0.271 290 P C -0.481 176.816 177.300 -0.006 0.000 1.220 290 P CA -0.272 62.829 63.100 0.003 0.000 0.768 290 P CB 0.754 32.479 31.700 0.042 0.000 0.848 291 V N 2.694 122.598 119.914 -0.016 0.000 2.531 291 V HA 0.308 4.428 4.120 -0.000 0.000 0.301 291 V C 0.302 176.380 176.094 -0.027 0.000 1.034 291 V CA -0.443 61.858 62.300 0.002 0.000 0.865 291 V CB 1.798 33.644 31.823 0.038 0.000 0.995 291 V HN 0.644 nan 8.190 nan 0.000 0.424 292 S N 3.103 118.794 115.700 -0.015 0.000 2.489 292 S HA 0.566 5.036 4.470 -0.000 0.000 0.291 292 S C 0.398 175.123 174.600 0.208 0.000 1.151 292 S CA -0.163 58.049 58.200 0.020 0.000 1.082 292 S CB 1.650 64.835 63.200 -0.024 0.000 1.019 292 S HN 1.011 nan 8.310 nan 0.000 0.492 293 V N 2.877 123.044 119.914 0.422 0.000 3.346 293 V HA 0.578 4.698 4.120 -0.000 0.000 0.309 293 V C -0.213 175.948 176.094 0.112 0.000 1.457 293 V CA -0.090 62.335 62.300 0.209 0.000 1.069 293 V CB -0.559 31.388 31.823 0.205 0.000 0.944 293 V HN 0.706 nan 8.190 nan 0.000 0.449 294 I N 3.304 123.962 120.570 0.147 0.000 2.447 294 I HA 0.456 4.626 4.170 -0.000 0.000 0.287 294 I C -0.329 175.846 176.117 0.095 0.000 1.023 294 I CA -0.591 60.733 61.300 0.040 0.000 1.083 294 I CB 1.945 39.885 38.000 -0.101 0.000 1.245 294 I HN 0.370 nan 8.210 nan 0.000 0.434 295 N N 6.580 125.309 118.700 0.048 0.000 2.364 295 N HA 0.282 5.022 4.740 -0.000 0.000 0.264 295 N C 0.648 176.182 175.510 0.039 0.000 1.263 295 N CA -0.589 52.488 53.050 0.046 0.000 0.959 295 N CB 0.673 39.177 38.487 0.028 0.000 1.204 295 N HN 0.544 nan 8.380 nan 0.000 0.550 296 L N -1.326 119.917 121.223 0.033 0.000 2.187 296 L HA -0.099 4.241 4.340 -0.000 0.000 0.213 296 L C 1.238 178.124 176.870 0.026 0.000 1.100 296 L CA 1.475 56.333 54.840 0.029 0.000 0.765 296 L CB -0.447 41.626 42.059 0.023 0.000 0.904 296 L HN 0.595 nan 8.230 nan 0.000 0.437 297 E N -0.143 120.071 120.200 0.023 0.000 2.502 297 E HA 0.068 4.418 4.350 -0.000 0.000 0.194 297 E C 1.319 177.935 176.600 0.027 0.000 1.062 297 E CA 0.616 57.030 56.400 0.024 0.000 0.867 297 E CB 0.142 29.853 29.700 0.019 0.000 0.888 297 E HN 0.418 nan 8.360 nan 0.000 0.510 298 G N 0.955 109.767 108.800 0.019 0.000 2.136 298 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.242 298 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.242 298 G C 0.098 174.990 174.900 -0.013 0.000 0.989 298 G CA -0.004 45.099 45.100 0.004 0.000 0.682 298 G HN 0.182 nan 8.290 nan 0.000 0.522 299 R N -0.414 120.082 120.500 -0.006 0.000 2.604 299 R HA 0.636 4.976 4.340 -0.000 0.000 0.287 299 R C 0.702 176.989 176.300 -0.022 0.000 0.970 299 R CA -1.054 55.037 56.100 -0.015 0.000 0.946 299 R CB 0.685 30.982 30.300 -0.005 0.000 1.127 299 R HN 0.159 nan 8.270 nan 0.000 0.473 300 M N 1.804 121.383 119.600 -0.034 0.000 2.228 300 M HA 0.173 4.653 4.480 -0.000 0.000 0.351 300 M C 0.066 176.349 176.300 -0.027 0.000 1.233 300 M CA 0.783 56.062 55.300 -0.034 0.000 1.129 300 M CB 0.273 32.841 32.600 -0.054 0.000 1.604 300 M HN 0.617 nan 8.290 nan 0.000 0.457 301 E N 0.532 120.725 120.200 -0.010 0.000 2.375 301 E HA 0.639 4.989 4.350 -0.000 0.000 0.280 301 E C -1.049 175.551 176.600 -0.000 0.000 0.972 301 E CA -0.399 55.995 56.400 -0.010 0.000 0.782 301 E CB 2.341 32.044 29.700 0.005 0.000 1.229 301 E HN 0.916 nan 8.360 nan 0.000 0.439 302 G N 2.509 111.301 108.800 -0.015 0.000 2.528 302 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.681 302 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.681 302 G C 0.159 175.041 174.900 -0.031 0.000 1.340 302 G CA -0.088 45.008 45.100 -0.007 0.000 0.855 302 G HN 0.650 nan 8.290 nan 0.000 0.649 303 E N 0.050 120.239 120.200 -0.018 0.000 2.153 303 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 303 E C 2.333 178.907 176.600 -0.043 0.000 0.988 303 E CA 1.219 57.602 56.400 -0.029 0.000 0.811 303 E CB 0.002 29.695 29.700 -0.011 0.000 0.746 303 E HN 0.529 nan 8.360 nan 0.000 0.466 304 R N -0.080 120.411 120.500 -0.015 0.000 2.235 304 R HA 0.046 4.386 4.340 -0.000 0.000 0.213 304 R C 0.263 176.496 176.300 -0.112 0.000 1.059 304 R CA 0.050 56.148 56.100 -0.003 0.000 0.997 304 R CB 0.317 30.666 30.300 0.082 0.000 0.884 304 R HN -0.012 nan 8.270 nan 0.000 0.462 305 V N 3.145 122.948 119.914 -0.186 0.000 2.530 305 V HA 0.122 4.242 4.120 -0.000 0.000 0.282 305 V C -2.066 173.729 176.094 -0.498 0.000 1.048 305 V CA -1.934 60.086 62.300 -0.468 0.000 0.997 305 V CB 1.149 32.816 31.823 -0.260 0.000 0.987 305 V HN -0.019 nan 8.190 nan 0.000 0.477 306 P HA -0.016 nan 4.420 nan 0.000 0.264 306 P C 0.943 178.064 177.300 -0.298 0.000 1.183 306 P CA 0.281 63.106 63.100 -0.459 0.000 0.763 306 P CB 0.549 31.937 31.700 -0.520 0.000 0.807 307 E N 3.650 123.733 120.200 -0.196 0.000 2.114 307 E HA -0.311 4.039 4.350 -0.000 0.000 0.199 307 E C 1.609 178.130 176.600 -0.131 0.000 1.008 307 E CA 1.748 58.066 56.400 -0.138 0.000 0.810 307 E CB -0.356 29.284 29.700 -0.099 0.000 0.739 307 E HN 0.509 nan 8.360 nan 0.000 0.456 308 A N 0.151 122.887 122.820 -0.140 0.000 2.172 308 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 308 A C 1.921 179.427 177.584 -0.131 0.000 1.154 308 A CA 0.806 52.771 52.037 -0.120 0.000 0.701 308 A CB -0.204 18.727 19.000 -0.115 0.000 0.789 308 A HN 0.326 nan 8.150 nan 0.000 0.465 309 L N -1.479 119.640 121.223 -0.174 0.000 2.556 309 L HA 0.152 4.492 4.340 -0.000 0.000 0.226 309 L C 0.648 177.440 176.870 -0.129 0.000 1.089 309 L CA -0.325 54.417 54.840 -0.163 0.000 0.864 309 L CB -0.053 41.868 42.059 -0.230 0.000 1.067 309 L HN 0.190 nan 8.230 nan 0.000 0.477 310 R N 0.746 121.169 120.500 -0.128 0.000 2.538 310 R HA 0.201 4.541 4.340 -0.000 0.000 0.282 310 R C 1.230 177.492 176.300 -0.063 0.000 1.009 310 R CA 0.898 56.942 56.100 -0.092 0.000 1.063 310 R CB 0.134 30.382 30.300 -0.086 0.000 0.945 310 R HN 0.299 nan 8.270 nan 0.000 0.414 311 G N 2.117 110.888 108.800 -0.047 0.000 2.253 311 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.251 311 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.251 311 G C 0.273 175.157 174.900 -0.027 0.000 0.998 311 G CA -0.267 44.814 45.100 -0.032 0.000 0.621 311 G HN 0.430 nan 8.290 nan 0.000 0.524 312 L N 1.936 123.138 121.223 -0.036 0.000 2.439 312 L HA 0.415 4.755 4.340 -0.000 0.000 0.269 312 L C 0.961 177.821 176.870 -0.016 0.000 1.179 312 L CA -0.015 54.810 54.840 -0.025 0.000 0.828 312 L CB 0.375 42.413 42.059 -0.035 0.000 1.106 312 L HN 0.562 nan 8.230 nan 0.000 0.467 313 D N 1.076 121.482 120.400 0.010 0.000 2.362 313 D HA 0.002 4.642 4.640 -0.000 0.000 0.242 313 D C 1.135 177.428 176.300 -0.011 0.000 1.132 313 D CA -0.600 53.415 54.000 0.026 0.000 0.907 313 D CB 0.800 41.653 40.800 0.087 0.000 1.195 313 D HN 0.337 nan 8.370 nan 0.000 0.429 314 R N 1.659 122.104 120.500 -0.092 0.000 2.134 314 R HA -0.213 4.127 4.340 -0.000 0.000 0.248 314 R C 1.685 177.806 176.300 -0.298 0.000 1.143 314 R CA 1.688 57.635 56.100 -0.256 0.000 0.957 314 R CB -0.766 29.267 30.300 -0.445 0.000 0.867 314 R HN 0.699 nan 8.270 nan 0.000 0.441 315 F N 0.731 120.676 119.950 -0.008 0.000 2.134 315 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 315 F C 2.625 178.423 175.800 -0.003 0.000 1.097 315 F CA 1.577 59.577 58.000 -0.001 0.000 1.264 315 F CB -0.516 38.485 39.000 0.002 0.000 1.001 315 F HN 0.223 nan 8.300 nan 0.000 0.479 316 E N 0.379 120.667 120.200 0.146 0.000 2.106 316 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 316 E C 2.345 178.953 176.600 0.013 0.000 0.984 316 E CA 0.839 57.282 56.400 0.071 0.000 0.806 316 E CB -0.145 29.584 29.700 0.049 0.000 0.750 316 E HN 0.312 nan 8.360 nan 0.000 0.458 317 A N 1.623 124.433 122.820 -0.018 0.000 1.933 317 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 317 A C 2.157 179.708 177.584 -0.056 0.000 1.175 317 A CA 1.619 53.626 52.037 -0.050 0.000 0.628 317 A CB -0.579 18.385 19.000 -0.061 0.000 0.814 317 A HN 0.242 nan 8.150 nan 0.000 0.444 318 R N -0.397 120.075 120.500 -0.047 0.000 2.080 318 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 318 R C 2.402 178.674 176.300 -0.047 0.000 1.137 318 R CA 1.757 57.834 56.100 -0.040 0.000 0.943 318 R CB -0.304 29.995 30.300 -0.000 0.000 0.846 318 R HN 0.519 nan 8.270 nan 0.000 0.431 319 R N 0.191 120.690 120.500 -0.002 0.000 2.073 319 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 319 R C 2.339 178.603 176.300 -0.060 0.000 1.134 319 R CA 1.515 57.612 56.100 -0.005 0.000 0.952 319 R CB -0.180 30.140 30.300 0.033 0.000 0.850 319 R HN 0.166 nan 8.270 nan 0.000 0.433 320 K N 0.495 120.855 120.400 -0.067 0.000 2.097 320 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 320 K C 2.080 178.572 176.600 -0.179 0.000 1.049 320 K CA 1.298 57.526 56.287 -0.100 0.000 0.933 320 K CB -0.333 32.114 32.500 -0.089 0.000 0.717 320 K HN 0.161 nan 8.250 nan 0.000 0.442 321 A N 1.303 123.989 122.820 -0.223 0.000 1.933 321 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 321 A C 2.530 179.774 177.584 -0.567 0.000 1.175 321 A CA 1.550 53.325 52.037 -0.437 0.000 0.628 321 A CB -0.679 18.134 19.000 -0.311 0.000 0.814 321 A HN 0.058 nan 8.150 nan 0.000 0.444 322 V N 0.357 120.088 119.914 -0.305 0.000 2.287 322 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 322 V C 2.581 178.622 176.094 -0.088 0.000 1.053 322 V CA 2.200 64.376 62.300 -0.207 0.000 1.027 322 V CB -0.726 30.893 31.823 -0.340 0.000 0.646 322 V HN 0.519 nan 8.190 nan 0.000 0.447 323 E N 0.075 120.216 120.200 -0.098 0.000 2.110 323 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 323 E C 2.195 178.768 176.600 -0.045 0.000 0.988 323 E CA 1.061 57.435 56.400 -0.044 0.000 0.804 323 E CB -0.411 29.265 29.700 -0.041 0.000 0.745 323 E HN 0.522 nan 8.360 nan 0.000 0.458 324 L N -0.170 120.972 121.223 -0.134 0.000 2.046 324 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 324 L C 2.394 179.275 176.870 0.019 0.000 1.077 324 L CA 0.853 55.624 54.840 -0.116 0.000 0.747 324 L CB -0.407 41.509 42.059 -0.237 0.000 0.896 324 L HN 0.034 nan 8.230 nan 0.000 0.432 325 F N 0.048 120.013 119.950 0.024 0.000 2.102 325 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 325 F C 2.795 178.638 175.800 0.073 0.000 1.105 325 F CA 1.198 59.234 58.000 0.059 0.000 1.239 325 F CB -0.897 38.102 39.000 -0.002 0.000 0.991 325 F HN -0.010 nan 8.300 nan 0.000 0.474 326 R N 0.757 121.392 120.500 0.226 0.000 2.080 326 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 326 R C 2.061 178.415 176.300 0.090 0.000 1.137 326 R CA 2.187 58.363 56.100 0.127 0.000 0.943 326 R CB -0.394 29.957 30.300 0.085 0.000 0.846 326 R HN 0.336 nan 8.270 nan 0.000 0.431 327 E N -0.507 119.738 120.200 0.075 0.000 2.153 327 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 327 E C 1.515 178.151 176.600 0.060 0.000 0.988 327 E CA 1.126 57.556 56.400 0.051 0.000 0.811 327 E CB -0.026 29.693 29.700 0.032 0.000 0.746 327 E HN 0.442 nan 8.360 nan 0.000 0.466 328 A N 0.102 122.990 122.820 0.113 0.000 2.251 328 A HA 0.334 4.654 4.320 -0.000 0.000 0.209 328 A C 1.624 179.210 177.584 0.002 0.000 1.187 328 A CA 0.621 52.731 52.037 0.122 0.000 0.823 328 A CB -0.121 19.044 19.000 0.275 0.000 0.846 328 A HN 0.302 nan 8.150 nan 0.000 0.486 329 G N -1.332 107.457 108.800 -0.018 0.000 2.136 329 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 329 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 329 G C 0.551 175.290 174.900 -0.269 0.000 0.989 329 G CA 0.496 45.511 45.100 -0.142 0.000 0.682 329 G HN 0.648 nan 8.290 nan 0.000 0.522 330 H N -1.404 117.660 119.070 -0.011 0.000 2.592 330 H HA 0.226 4.782 4.556 -0.000 0.000 0.265 330 H C 1.044 176.315 175.328 -0.094 0.000 0.955 330 H CA 0.329 56.327 56.048 -0.083 0.000 1.175 330 H CB 0.635 30.326 29.762 -0.120 0.000 1.433 330 H HN 0.363 nan 8.280 nan 0.000 0.537 331 L N 2.090 123.358 121.223 0.075 0.000 2.295 331 L HA 0.086 4.426 4.340 -0.000 0.000 0.288 331 L C 0.908 177.793 176.870 0.024 0.000 1.079 331 L CA 0.171 55.053 54.840 0.070 0.000 0.830 331 L CB 0.597 42.732 42.059 0.127 0.000 1.200 331 L HN -0.187 nan 8.230 nan 0.000 0.438 332 V N 4.576 124.495 119.914 0.008 0.000 2.407 332 V HA 0.012 4.132 4.120 -0.000 0.000 0.245 332 V C 0.790 176.891 176.094 0.012 0.000 1.041 332 V CA 1.652 63.943 62.300 -0.016 0.000 1.040 332 V CB -0.835 30.974 31.823 -0.023 0.000 0.671 332 V HN 0.930 nan 8.190 nan 0.000 0.455 333 K N 0.306 120.732 120.400 0.043 0.000 2.735 333 K HA 0.467 4.787 4.320 -0.000 0.000 0.295 333 K C -1.889 174.751 176.600 0.066 0.000 1.052 333 K CA -0.946 55.366 56.287 0.041 0.000 0.853 333 K CB 1.418 33.921 32.500 0.005 0.000 1.535 333 K HN 0.219 nan 8.250 nan 0.000 0.383 334 E N 0.992 121.206 120.200 0.023 0.000 2.308 334 E HA 0.421 4.771 4.350 -0.000 0.000 0.275 334 E C -1.416 175.108 176.600 -0.127 0.000 0.890 334 E CA -1.046 55.322 56.400 -0.052 0.000 0.754 334 E CB 2.629 32.361 29.700 0.055 0.000 1.207 334 E HN 0.574 nan 8.360 nan 0.000 0.426 335 E N 1.925 121.984 120.200 -0.235 0.000 2.238 335 E HA 0.269 4.619 4.350 -0.000 0.000 0.267 335 E C -1.139 175.277 176.600 -0.307 0.000 0.887 335 E CA -0.916 55.339 56.400 -0.243 0.000 0.769 335 E CB 1.890 31.429 29.700 -0.268 0.000 1.187 335 E HN 0.398 nan 8.360 nan 0.000 0.416 336 D N 1.421 121.683 120.400 -0.230 0.000 2.225 336 D HA 0.174 4.814 4.640 -0.000 0.000 0.249 336 D C -0.488 175.657 176.300 -0.258 0.000 1.052 336 D CA 0.031 53.925 54.000 -0.176 0.000 0.909 336 D CB 0.964 41.718 40.800 -0.076 0.000 1.186 336 D HN 0.289 nan 8.370 nan 0.000 0.431 337 Y N 0.000 120.265 120.300 -0.058 0.000 2.660 337 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 337 Y CA 0.000 58.073 58.100 -0.046 0.000 1.940 337 Y CB 0.000 38.434 38.460 -0.044 0.000 1.050 337 Y HN 0.000 nan 8.280 nan 0.000 0.758