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 3fw2_1_B DATA FIRST_RESID 213 DATA SEQUENCE AKSEIGKYAP FFSLPNAKGE KITRSSDAFK QKSLLINFWA SWNDSISQKQ DATA SEQUENCE SNSELREIYK KYKKNKYIGX LGISLDVDKQ QWKDAIKRDT LDWEQVCDFG DATA SEQUENCE GLNSEVAKQY SIYKIPANIL LSSDGKILAK NLRGEELKKK IENIVEEA 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 213 A HA 0.000 nan 4.320 nan 0.000 0.244 213 A C 0.000 177.571 177.584 -0.021 0.000 1.274 213 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 213 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 214 K N 1.953 122.327 120.400 -0.043 0.000 2.459 214 K HA 0.152 4.472 4.320 -0.000 0.000 0.193 214 K C 1.143 177.687 176.600 -0.093 0.000 1.030 214 K CA 1.241 57.495 56.287 -0.056 0.000 1.026 214 K CB -0.033 32.427 32.500 -0.066 0.000 0.809 214 K HN 0.590 nan 8.250 nan 0.000 0.504 215 S N -0.066 115.575 115.700 -0.098 0.000 2.588 215 S HA 0.226 4.696 4.470 -0.000 0.000 0.245 215 S C -0.136 174.450 174.600 -0.024 0.000 1.021 215 S CA -0.719 57.417 58.200 -0.107 0.000 1.006 215 S CB 0.100 63.206 63.200 -0.157 0.000 0.830 215 S HN -0.045 nan 8.310 nan 0.000 0.468 216 E N 1.725 121.916 120.200 -0.014 0.000 2.390 216 E HA 0.203 4.553 4.350 -0.000 0.000 0.261 216 E C 0.464 177.061 176.600 -0.005 0.000 1.076 216 E CA -0.645 55.755 56.400 0.000 0.000 0.905 216 E CB 0.538 30.236 29.700 -0.002 0.000 0.984 216 E HN 0.232 nan 8.360 nan 0.000 0.427 217 I N 1.287 121.856 120.570 -0.001 0.000 2.906 217 I HA -0.098 4.072 4.170 -0.000 0.000 0.302 217 I C 1.677 177.774 176.117 -0.033 0.000 1.220 217 I CA 1.452 62.746 61.300 -0.011 0.000 1.441 217 I CB -0.912 37.082 38.000 -0.010 0.000 1.336 217 I HN 0.888 nan 8.210 nan 0.000 0.565 218 G N 5.606 114.373 108.800 -0.056 0.000 2.217 218 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.246 218 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.246 218 G C 0.521 175.334 174.900 -0.145 0.000 0.990 218 G CA -0.239 44.804 45.100 -0.094 0.000 0.627 218 G HN 0.549 nan 8.290 nan 0.000 0.522 219 K N -0.155 120.183 120.400 -0.103 0.000 2.098 219 K HA 0.495 4.815 4.320 -0.000 0.000 0.257 219 K C -0.283 176.255 176.600 -0.103 0.000 0.999 219 K CA -0.698 55.532 56.287 -0.094 0.000 0.924 219 K CB 0.873 33.358 32.500 -0.024 0.000 1.028 219 K HN 0.186 nan 8.250 nan 0.000 0.466 220 Y N 0.726 121.036 120.300 0.016 0.000 2.442 220 Y HA 0.054 4.604 4.550 -0.000 0.000 0.330 220 Y C 0.872 176.790 175.900 0.030 0.000 1.129 220 Y CA -0.356 57.764 58.100 0.033 0.000 1.365 220 Y CB 0.682 39.163 38.460 0.036 0.000 1.233 220 Y HN 0.592 nan 8.280 nan 0.000 0.529 221 A N 6.351 129.306 122.820 0.226 0.000 2.540 221 A HA 0.217 4.537 4.320 -0.000 0.000 0.239 221 A C -2.272 175.409 177.584 0.162 0.000 1.061 221 A CA -1.261 50.882 52.037 0.176 0.000 0.758 221 A CB -0.522 18.669 19.000 0.319 0.000 0.991 221 A HN 0.509 nan 8.150 nan 0.000 0.502 222 P HA 0.100 nan 4.420 nan 0.000 0.266 222 P C -0.207 177.282 177.300 0.316 0.000 1.195 222 P CA 0.023 63.183 63.100 0.100 0.000 0.768 222 P CB 0.205 31.851 31.700 -0.090 0.000 0.838 223 F N 4.398 124.424 119.950 0.126 0.000 2.553 223 F HA 0.341 4.868 4.527 -0.000 0.000 0.356 223 F C -0.020 175.904 175.800 0.207 0.000 1.142 223 F CA 0.477 58.519 58.000 0.070 0.000 1.322 223 F CB -0.037 38.967 39.000 0.007 0.000 1.126 223 F HN 0.227 nan 8.300 nan 0.000 0.599 224 F N 2.239 121.746 119.950 -0.739 0.000 2.631 224 F HA 0.635 5.162 4.527 -0.000 0.000 0.308 224 F C -1.201 174.150 175.800 -0.748 0.000 1.097 224 F CA -1.248 56.471 58.000 -0.469 0.000 0.952 224 F CB 1.393 40.301 39.000 -0.154 0.000 1.307 224 F HN 0.307 nan 8.300 nan 0.000 0.450 225 S N 3.143 118.776 115.700 -0.112 0.000 2.750 225 S HA 0.791 5.261 4.470 -0.000 0.000 0.276 225 S C -1.706 172.948 174.600 0.090 0.000 1.165 225 S CA -0.413 57.768 58.200 -0.031 0.000 1.047 225 S CB 0.496 63.720 63.200 0.041 0.000 1.056 225 S HN 0.762 nan 8.310 nan 0.000 0.481 226 L N 5.810 127.104 121.223 0.117 0.000 2.422 226 L HA 0.677 5.017 4.340 -0.000 0.000 0.264 226 L C -2.447 174.436 176.870 0.022 0.000 0.984 226 L CA -2.226 52.631 54.840 0.029 0.000 0.819 226 L CB 2.999 45.038 42.059 -0.033 0.000 1.330 226 L HN 0.430 nan 8.230 nan 0.000 0.410 227 P HA 0.188 nan 4.420 nan 0.000 0.288 227 P C -1.321 176.012 177.300 0.055 0.000 1.267 227 P CA -0.525 62.587 63.100 0.019 0.000 0.815 227 P CB 1.193 32.901 31.700 0.013 0.000 0.989 228 N N 2.044 120.825 118.700 0.135 0.000 2.328 228 N HA 0.118 4.858 4.740 -0.000 0.000 0.277 228 N C 1.243 176.951 175.510 0.330 0.000 1.286 228 N CA -0.247 52.948 53.050 0.242 0.000 0.949 228 N CB -0.811 37.777 38.487 0.168 0.000 1.136 228 N HN 0.322 nan 8.380 nan 0.000 0.550 229 A N -0.566 122.465 122.820 0.352 0.000 1.969 229 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 229 A C 1.761 179.472 177.584 0.212 0.000 1.169 229 A CA 1.132 53.375 52.037 0.342 0.000 0.635 229 A CB -0.614 18.431 19.000 0.076 0.000 0.810 229 A HN 0.719 nan 8.150 nan 0.000 0.445 230 K N -1.478 119.004 120.400 0.137 0.000 2.486 230 K HA 0.171 4.491 4.320 -0.000 0.000 0.194 230 K C 1.084 177.745 176.600 0.101 0.000 1.033 230 K CA 0.497 56.842 56.287 0.097 0.000 1.004 230 K CB -0.054 32.483 32.500 0.062 0.000 0.798 230 K HN 0.659 nan 8.250 nan 0.000 0.495 231 G N 1.836 110.712 108.800 0.128 0.000 2.175 231 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.244 231 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.244 231 G C -0.470 174.478 174.900 0.081 0.000 0.982 231 G CA -0.208 44.956 45.100 0.108 0.000 0.641 231 G HN 0.370 nan 8.290 nan 0.000 0.527 232 E N 1.284 121.530 120.200 0.076 0.000 2.344 232 E HA 0.394 4.743 4.350 -0.000 0.000 0.270 232 E C 0.270 176.910 176.600 0.066 0.000 1.021 232 E CA -0.119 56.318 56.400 0.061 0.000 0.887 232 E CB 0.603 30.332 29.700 0.049 0.000 0.997 232 E HN 0.028 nan 8.360 nan 0.000 0.429 233 K N 3.185 123.622 120.400 0.060 0.000 2.312 233 K HA 0.256 4.576 4.320 -0.000 0.000 0.287 233 K C -0.245 176.399 176.600 0.073 0.000 1.062 233 K CA -0.266 56.061 56.287 0.067 0.000 0.934 233 K CB 0.566 33.106 32.500 0.067 0.000 1.027 233 K HN 0.408 nan 8.250 nan 0.000 0.478 234 I N 2.747 123.379 120.570 0.103 0.000 2.404 234 I HA 0.257 4.427 4.170 -0.000 0.000 0.293 234 I C 0.869 177.080 176.117 0.156 0.000 0.992 234 I CA -0.470 60.919 61.300 0.147 0.000 1.149 234 I CB 1.435 39.571 38.000 0.226 0.000 1.315 234 I HN 0.614 nan 8.210 nan 0.000 0.446 235 T N 2.428 117.025 114.554 0.071 0.000 2.888 235 T HA 0.451 4.801 4.350 -0.000 0.000 0.288 235 T C 1.066 175.751 174.700 -0.025 0.000 1.063 235 T CA -0.844 61.110 62.100 -0.244 0.000 1.010 235 T CB 1.742 70.435 68.868 -0.291 0.000 1.214 235 T HN 0.710 nan 8.240 nan 0.000 0.533 236 R N 0.364 120.684 120.500 -0.301 0.000 2.241 236 R HA 0.048 4.388 4.340 -0.000 0.000 0.224 236 R C 1.286 177.689 176.300 0.172 0.000 1.101 236 R CA 1.438 57.560 56.100 0.038 0.000 0.995 236 R CB -0.544 29.733 30.300 -0.037 0.000 0.870 236 R HN 0.402 nan 8.270 nan 0.000 0.463 237 S N 0.415 116.174 115.700 0.098 0.000 2.557 237 S HA 0.163 4.633 4.470 -0.000 0.000 0.223 237 S C -0.085 174.572 174.600 0.094 0.000 0.969 237 S CA -0.452 57.814 58.200 0.111 0.000 0.927 237 S CB 0.515 63.763 63.200 0.081 0.000 0.806 237 S HN 0.268 nan 8.310 nan 0.000 0.489 238 S N 2.540 118.301 115.700 0.101 0.000 2.569 238 S HA 0.008 4.478 4.470 -0.000 0.000 0.274 238 S C 1.001 175.559 174.600 -0.071 0.000 1.353 238 S CA -0.321 57.878 58.200 -0.001 0.000 1.023 238 S CB 0.283 63.453 63.200 -0.050 0.000 0.876 238 S HN 0.350 nan 8.310 nan 0.000 0.540 239 D N 1.883 122.225 120.400 -0.096 0.000 2.133 239 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 239 D C 2.019 178.242 176.300 -0.130 0.000 0.997 239 D CA 1.544 55.496 54.000 -0.081 0.000 0.840 239 D CB -0.392 40.368 40.800 -0.068 0.000 0.947 239 D HN 0.607 nan 8.370 nan 0.000 0.452 240 A N -0.171 122.469 122.820 -0.300 0.000 2.070 240 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 240 A C 1.417 178.869 177.584 -0.220 0.000 1.159 240 A CA 1.047 52.865 52.037 -0.365 0.000 0.656 240 A CB -0.415 18.199 19.000 -0.643 0.000 0.800 240 A HN 0.168 nan 8.150 nan 0.000 0.453 241 F N -0.213 119.769 119.950 0.053 0.000 2.746 241 F HA 0.197 4.724 4.527 -0.000 0.000 0.313 241 F C 0.855 176.685 175.800 0.050 0.000 1.095 241 F CA -0.578 57.456 58.000 0.057 0.000 1.224 241 F CB -0.111 38.931 39.000 0.070 0.000 1.060 241 F HN 0.133 nan 8.300 nan 0.000 0.584 242 K N 1.113 121.619 120.400 0.176 0.000 2.448 242 K HA 0.116 4.436 4.320 -0.000 0.000 0.278 242 K C 0.122 176.789 176.600 0.112 0.000 1.009 242 K CA -0.003 56.361 56.287 0.127 0.000 0.995 242 K CB 0.426 32.972 32.500 0.078 0.000 0.917 242 K HN 0.178 nan 8.250 nan 0.000 0.481 243 Q N -0.550 119.317 119.800 0.111 0.000 2.416 243 Q HA -0.216 4.124 4.340 -0.000 0.000 0.235 243 Q C -1.169 174.909 176.000 0.130 0.000 0.773 243 Q CA 1.657 57.524 55.803 0.108 0.000 1.286 243 Q CB -1.049 27.741 28.738 0.088 0.000 1.556 243 Q HN 0.728 nan 8.270 nan 0.000 0.650 244 K N -0.284 120.202 120.400 0.143 0.000 2.221 244 K HA 0.652 4.971 4.320 -0.000 0.000 0.243 244 K C -0.112 176.557 176.600 0.115 0.000 0.968 244 K CA -0.729 55.646 56.287 0.147 0.000 0.846 244 K CB 1.678 34.275 32.500 0.161 0.000 1.141 244 K HN -0.081 nan 8.250 nan 0.000 0.434 245 S N 0.976 116.729 115.700 0.089 0.000 2.584 245 S HA 0.209 4.679 4.470 -0.000 0.000 0.270 245 S C -0.588 174.010 174.600 -0.003 0.000 1.346 245 S CA -0.485 57.737 58.200 0.038 0.000 1.018 245 S CB 0.306 63.512 63.200 0.010 0.000 0.899 245 S HN 0.354 nan 8.310 nan 0.000 0.542 246 L N 2.448 123.643 121.223 -0.047 0.000 2.439 246 L HA 0.591 4.931 4.340 -0.000 0.000 0.270 246 L C -1.419 175.370 176.870 -0.136 0.000 0.972 246 L CA -0.597 54.156 54.840 -0.145 0.000 0.836 246 L CB 1.618 43.556 42.059 -0.202 0.000 1.255 246 L HN 0.569 nan 8.230 nan 0.000 0.404 247 L N 6.478 127.593 121.223 -0.179 0.000 2.255 247 L HA 0.597 4.937 4.340 -0.000 0.000 0.289 247 L C -0.927 175.810 176.870 -0.221 0.000 1.046 247 L CA 0.198 54.936 54.840 -0.170 0.000 0.816 247 L CB 0.596 42.544 42.059 -0.185 0.000 1.197 247 L HN 0.536 nan 8.230 nan 0.000 0.427 248 I N 6.270 126.716 120.570 -0.206 0.000 2.336 248 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 248 I C -0.395 175.541 176.117 -0.303 0.000 0.991 248 I CA -0.553 60.545 61.300 -0.336 0.000 1.227 248 I CB 1.172 38.888 38.000 -0.474 0.000 1.366 248 I HN 0.676 nan 8.210 nan 0.000 0.466 249 N N 6.508 125.033 118.700 -0.292 0.000 2.321 249 N HA 0.442 5.182 4.740 -0.000 0.000 0.299 249 N C -1.561 173.843 175.510 -0.177 0.000 1.048 249 N CA -0.507 52.470 53.050 -0.122 0.000 0.836 249 N CB 2.017 40.507 38.487 0.006 0.000 1.269 249 N HN 0.233 nan 8.380 nan 0.000 0.486 250 F N 1.608 121.625 119.950 0.112 0.000 2.443 250 F HA 0.603 5.130 4.527 -0.000 0.000 0.335 250 F C 0.189 176.126 175.800 0.228 0.000 1.104 250 F CA -0.553 57.515 58.000 0.115 0.000 1.013 250 F CB 1.243 40.235 39.000 -0.014 0.000 1.136 250 F HN 0.549 nan 8.300 nan 0.000 0.470 251 W N 1.419 122.751 121.300 0.053 0.000 2.923 251 W HA 0.867 5.527 4.660 -0.000 0.000 0.373 251 W C -2.166 174.242 176.519 -0.185 0.000 1.205 251 W CA -1.899 55.411 57.345 -0.058 0.000 1.180 251 W CB 1.140 30.582 29.460 -0.030 0.000 1.477 251 W HN 0.776 nan 8.180 nan 0.000 0.581 252 A N 0.518 123.076 122.820 -0.435 0.000 2.589 252 A HA 0.502 4.822 4.320 -0.000 0.000 0.296 252 A C 0.503 177.756 177.584 -0.552 0.000 1.062 252 A CA 0.135 51.597 52.037 -0.960 0.000 0.686 252 A CB 1.168 19.291 19.000 -1.461 0.000 1.282 252 A HN 1.208 nan 8.150 nan 0.000 0.404 253 S N 0.738 116.183 115.700 -0.425 0.000 2.419 253 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 253 S C 1.465 176.121 174.600 0.092 0.000 1.016 253 S CA 1.591 59.838 58.200 0.077 0.000 0.974 253 S CB -0.612 62.697 63.200 0.180 0.000 0.786 253 S HN 1.200 nan 8.310 nan 0.000 0.492 254 W N 1.768 123.118 121.300 0.083 0.000 2.800 254 W HA 0.231 4.890 4.660 -0.000 0.000 0.249 254 W C 0.775 177.341 176.519 0.078 0.000 1.294 254 W CA 0.049 57.434 57.345 0.068 0.000 1.402 254 W CB -0.826 28.654 29.460 0.034 0.000 1.126 254 W HN 0.350 nan 8.180 nan 0.000 0.652 255 N N 2.465 121.157 118.700 -0.013 0.000 3.331 255 N HA -0.042 4.698 4.740 -0.000 0.000 0.303 255 N C -0.363 175.210 175.510 0.104 0.000 1.326 255 N CA -0.028 53.056 53.050 0.057 0.000 1.207 255 N CB -0.202 38.118 38.487 -0.279 0.000 1.477 255 N HN -0.042 nan 8.380 nan 0.000 0.541 256 D N 1.301 121.791 120.400 0.149 0.000 2.856 256 D HA -0.022 4.618 4.640 -0.000 0.000 0.242 256 D C 0.527 176.883 176.300 0.093 0.000 1.226 256 D CA 0.064 54.132 54.000 0.112 0.000 0.855 256 D CB 0.269 41.135 40.800 0.109 0.000 1.065 256 D HN 0.532 nan 8.370 nan 0.000 0.462 257 S N -0.547 115.209 115.700 0.092 0.000 2.596 257 S HA 0.066 4.536 4.470 -0.000 0.000 0.260 257 S C 1.763 176.400 174.600 0.061 0.000 1.336 257 S CA -0.688 57.559 58.200 0.079 0.000 0.993 257 S CB 1.322 64.572 63.200 0.083 0.000 0.923 257 S HN 0.055 nan 8.310 nan 0.000 0.567 258 I N 1.263 121.865 120.570 0.053 0.000 2.226 258 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 258 I C 2.644 178.785 176.117 0.040 0.000 1.100 258 I CA 1.283 62.608 61.300 0.042 0.000 1.374 258 I CB -1.867 36.154 38.000 0.035 0.000 1.057 258 I HN 0.730 nan 8.210 nan 0.000 0.413 259 S N 0.426 116.152 115.700 0.045 0.000 2.359 259 S HA -0.273 4.197 4.470 -0.000 0.000 0.224 259 S C 1.883 176.511 174.600 0.046 0.000 1.035 259 S CA 1.679 59.905 58.200 0.044 0.000 1.018 259 S CB -0.297 62.933 63.200 0.050 0.000 0.876 259 S HN 0.437 nan 8.310 nan 0.000 0.448 260 Q N 2.284 122.117 119.800 0.055 0.000 2.084 260 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 260 Q C 2.031 178.052 176.000 0.035 0.000 0.978 260 Q CA 1.645 57.482 55.803 0.057 0.000 0.844 260 Q CB -0.329 28.454 28.738 0.075 0.000 0.898 260 Q HN 0.556 nan 8.270 nan 0.000 0.426 261 K N -0.155 120.265 120.400 0.033 0.000 2.097 261 K HA -0.174 4.145 4.320 -0.000 0.000 0.205 261 K C 1.834 178.444 176.600 0.017 0.000 1.050 261 K CA 1.611 57.911 56.287 0.021 0.000 0.938 261 K CB -0.292 32.222 32.500 0.024 0.000 0.718 261 K HN 0.395 nan 8.250 nan 0.000 0.442 262 Q N 0.892 120.704 119.800 0.021 0.000 2.083 262 Q HA -0.082 4.258 4.340 -0.000 0.000 0.198 262 Q C 2.365 178.373 176.000 0.013 0.000 0.969 262 Q CA 1.650 57.462 55.803 0.016 0.000 0.838 262 Q CB -0.059 28.690 28.738 0.018 0.000 0.900 262 Q HN 0.465 nan 8.270 nan 0.000 0.436 263 S N 0.904 116.614 115.700 0.017 0.000 2.368 263 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 263 S C 1.658 176.261 174.600 0.005 0.000 1.030 263 S CA 1.387 59.594 58.200 0.012 0.000 0.999 263 S CB -0.132 63.085 63.200 0.029 0.000 0.844 263 S HN 0.320 nan 8.310 nan 0.000 0.459 264 N N 1.312 120.016 118.700 0.007 0.000 2.120 264 N HA -0.003 4.737 4.740 -0.000 0.000 0.188 264 N C 1.983 177.517 175.510 0.040 0.000 1.024 264 N CA 1.422 54.484 53.050 0.019 0.000 0.852 264 N CB -0.889 37.580 38.487 -0.029 0.000 1.003 264 N HN 0.387 nan 8.380 nan 0.000 0.424 265 S N 1.082 116.795 115.700 0.021 0.000 2.359 265 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 265 S C 1.768 176.375 174.600 0.012 0.000 1.035 265 S CA 1.087 59.300 58.200 0.022 0.000 1.018 265 S CB -0.211 62.997 63.200 0.014 0.000 0.876 265 S HN 0.433 nan 8.310 nan 0.000 0.448 266 E N 0.720 120.918 120.200 -0.003 0.000 2.051 266 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 266 E C 2.088 178.652 176.600 -0.059 0.000 0.991 266 E CA 1.042 57.429 56.400 -0.021 0.000 0.799 266 E CB -0.279 29.408 29.700 -0.022 0.000 0.748 266 E HN 0.410 nan 8.360 nan 0.000 0.449 267 L N 0.384 121.546 121.223 -0.101 0.000 2.093 267 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 267 L C 2.567 179.262 176.870 -0.292 0.000 1.085 267 L CA 0.944 55.610 54.840 -0.289 0.000 0.755 267 L CB -0.306 41.511 42.059 -0.402 0.000 0.904 267 L HN 0.035 nan 8.230 nan 0.000 0.435 268 R N -0.042 120.447 120.500 -0.017 0.000 2.105 268 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 268 R C 2.167 178.532 176.300 0.109 0.000 1.135 268 R CA 1.289 57.486 56.100 0.162 0.000 0.967 268 R CB -0.216 30.196 30.300 0.186 0.000 0.861 268 R HN 0.466 nan 8.270 nan 0.000 0.442 269 E N 0.286 120.507 120.200 0.034 0.000 2.051 269 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 269 E C 2.003 178.610 176.600 0.011 0.000 0.991 269 E CA 0.926 57.335 56.400 0.015 0.000 0.799 269 E CB 0.053 29.754 29.700 0.002 0.000 0.748 269 E HN 0.184 nan 8.360 nan 0.000 0.449 270 I N 0.457 121.035 120.570 0.013 0.000 2.226 270 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 270 I C 2.357 178.547 176.117 0.121 0.000 1.100 270 I CA 1.313 62.671 61.300 0.098 0.000 1.374 270 I CB -1.196 36.806 38.000 0.003 0.000 1.057 270 I HN 0.199 nan 8.210 nan 0.000 0.413 271 Y N 2.093 122.325 120.300 -0.113 0.000 2.181 271 Y HA -0.276 4.274 4.550 -0.000 0.000 0.288 271 Y C 2.732 178.643 175.900 0.018 0.000 1.146 271 Y CA 2.174 60.246 58.100 -0.045 0.000 1.164 271 Y CB -0.333 38.121 38.460 -0.010 0.000 0.982 271 Y HN 0.089 nan 8.280 nan 0.000 0.515 272 K N 0.399 120.776 120.400 -0.037 0.000 2.063 272 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 272 K C 2.306 178.778 176.600 -0.214 0.000 1.048 272 K CA 2.011 58.217 56.287 -0.135 0.000 0.928 272 K CB -0.232 32.246 32.500 -0.035 0.000 0.713 272 K HN 0.318 nan 8.250 nan 0.000 0.442 273 K N -0.982 119.276 120.400 -0.237 0.000 2.116 273 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 273 K C 0.733 177.023 176.600 -0.516 0.000 1.052 273 K CA 1.142 57.162 56.287 -0.444 0.000 0.952 273 K CB 0.162 32.258 32.500 -0.673 0.000 0.729 273 K HN 0.168 nan 8.250 nan 0.000 0.446 274 Y N 0.517 120.750 120.300 -0.112 0.000 2.557 274 Y HA 0.165 4.715 4.550 -0.000 0.000 0.247 274 Y C 1.172 177.009 175.900 -0.106 0.000 1.164 274 Y CA -0.466 57.585 58.100 -0.082 0.000 1.218 274 Y CB 0.532 38.966 38.460 -0.043 0.000 1.210 274 Y HN 0.034 nan 8.280 nan 0.000 0.529 275 K N 0.360 120.680 120.400 -0.133 0.000 2.218 275 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 275 K C 0.851 177.418 176.600 -0.056 0.000 1.046 275 K CA 1.513 57.673 56.287 -0.211 0.000 0.933 275 K CB -0.036 32.065 32.500 -0.665 0.000 0.728 275 K HN 0.007 nan 8.250 nan 0.000 0.454 276 K N 0.994 121.365 120.400 -0.048 0.000 2.399 276 K HA 0.107 4.427 4.320 -0.000 0.000 0.204 276 K C -0.133 176.466 176.600 -0.001 0.000 1.023 276 K CA -0.227 56.047 56.287 -0.022 0.000 1.127 276 K CB 0.144 32.620 32.500 -0.041 0.000 0.856 276 K HN 0.220 nan 8.250 nan 0.000 0.514 277 N N 2.710 121.440 118.700 0.049 0.000 2.497 277 N HA -0.033 4.707 4.740 -0.000 0.000 0.268 277 N C 0.774 176.266 175.510 -0.030 0.000 1.171 277 N CA 0.261 53.347 53.050 0.060 0.000 0.948 277 N CB 0.946 39.565 38.487 0.220 0.000 1.069 277 N HN 0.155 nan 8.380 nan 0.000 0.460 278 K N 2.894 123.178 120.400 -0.193 0.000 2.525 278 K HA -0.079 4.241 4.320 -0.000 0.000 0.192 278 K C 0.120 176.480 176.600 -0.400 0.000 1.029 278 K CA 1.032 57.113 56.287 -0.342 0.000 1.029 278 K CB 0.047 32.243 32.500 -0.506 0.000 0.814 278 K HN 0.526 nan 8.250 nan 0.000 0.503 279 Y N 0.444 120.767 120.300 0.038 0.000 2.445 279 Y HA 0.358 4.908 4.550 -0.000 0.000 0.247 279 Y C 0.144 176.043 175.900 -0.002 0.000 1.129 279 Y CA -1.039 57.072 58.100 0.017 0.000 1.251 279 Y CB 0.770 39.229 38.460 -0.000 0.000 1.176 279 Y HN 0.027 nan 8.280 nan 0.000 0.522 280 I N -0.344 120.289 120.570 0.105 0.000 2.656 280 I HA 0.753 4.923 4.170 -0.000 0.000 0.292 280 I C -0.057 176.109 176.117 0.080 0.000 1.144 280 I CA -0.635 60.688 61.300 0.038 0.000 1.038 280 I CB 1.556 39.504 38.000 -0.087 0.000 1.244 280 I HN 0.025 nan 8.210 nan 0.000 0.420 284 G N 5.281 114.244 108.800 0.272 0.000 2.322 284 G HA2 0.635 4.595 3.960 -0.000 0.000 0.309 284 G HA3 0.635 4.595 3.960 -0.000 0.000 0.309 284 G C -0.714 174.272 174.900 0.144 0.000 1.121 284 G CA -0.407 44.838 45.100 0.241 0.000 0.886 284 G HN 0.590 nan 8.290 nan 0.000 0.447 285 I N 2.098 122.635 120.570 -0.056 0.000 2.354 285 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 285 I C 0.395 176.403 176.117 -0.181 0.000 1.007 285 I CA -0.497 60.657 61.300 -0.243 0.000 1.167 285 I CB 1.786 39.406 38.000 -0.634 0.000 1.320 285 I HN 0.435 nan 8.210 nan 0.000 0.458 286 S N 6.106 121.591 115.700 -0.358 0.000 2.554 286 S HA 0.506 4.976 4.470 -0.000 0.000 0.278 286 S C 0.524 174.778 174.600 -0.578 0.000 1.242 286 S CA -0.586 57.123 58.200 -0.819 0.000 1.051 286 S CB 0.953 63.500 63.200 -1.090 0.000 0.986 286 S HN 0.604 nan 8.310 nan 0.000 0.502 287 L N 2.902 123.824 121.223 -0.503 0.000 2.741 287 L HA 0.292 4.632 4.340 -0.000 0.000 0.237 287 L C 0.352 177.128 176.870 -0.157 0.000 1.178 287 L CA -0.220 54.465 54.840 -0.258 0.000 0.973 287 L CB -0.178 41.811 42.059 -0.118 0.000 1.255 287 L HN 0.590 nan 8.230 nan 0.000 0.498 288 D N 0.689 120.900 120.400 -0.315 0.000 2.419 288 D HA -0.008 4.632 4.640 -0.000 0.000 0.236 288 D C 1.138 177.482 176.300 0.074 0.000 1.165 288 D CA 0.372 54.337 54.000 -0.058 0.000 0.882 288 D CB 2.500 43.223 40.800 -0.128 0.000 1.201 288 D HN 0.010 nan 8.370 nan 0.000 0.443 289 V N -1.553 118.475 119.914 0.191 0.000 3.661 289 V HA 0.137 4.257 4.120 -0.000 0.000 0.271 289 V C 0.418 176.586 176.094 0.122 0.000 1.315 289 V CA 0.112 62.519 62.300 0.178 0.000 1.072 289 V CB 0.619 32.502 31.823 0.100 0.000 0.830 289 V HN 0.322 nan 8.190 nan 0.000 0.443 290 D N 1.224 121.691 120.400 0.111 0.000 2.414 290 D HA 0.242 4.882 4.640 -0.000 0.000 0.232 290 D C 0.865 177.170 176.300 0.009 0.000 1.070 290 D CA -0.309 53.692 54.000 0.003 0.000 0.839 290 D CB 2.132 42.966 40.800 0.058 0.000 1.079 290 D HN 0.208 nan 8.370 nan 0.000 0.521 291 K N 2.550 122.787 120.400 -0.272 0.000 2.147 291 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 291 K C 1.424 178.130 176.600 0.177 0.000 1.049 291 K CA 1.158 57.372 56.287 -0.122 0.000 0.936 291 K CB 0.366 32.566 32.500 -0.500 0.000 0.722 291 K HN 0.366 nan 8.250 nan 0.000 0.446 292 Q N 0.199 120.037 119.800 0.062 0.000 2.123 292 Q HA -0.103 4.237 4.340 -0.000 0.000 0.199 292 Q C 2.073 178.139 176.000 0.110 0.000 0.966 292 Q CA 1.049 56.895 55.803 0.072 0.000 0.845 292 Q CB -0.042 28.712 28.738 0.026 0.000 0.907 292 Q HN 0.391 nan 8.270 nan 0.000 0.439 293 Q N -0.664 119.218 119.800 0.136 0.000 2.084 293 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 293 Q C 1.837 177.978 176.000 0.235 0.000 0.978 293 Q CA 1.046 56.947 55.803 0.163 0.000 0.844 293 Q CB -0.432 28.407 28.738 0.168 0.000 0.898 293 Q HN 0.459 nan 8.270 nan 0.000 0.426 294 W N 2.143 123.484 121.300 0.068 0.000 2.354 294 W HA -0.177 4.483 4.660 -0.000 0.000 0.315 294 W C 1.901 178.504 176.519 0.141 0.000 1.206 294 W CA 1.616 59.013 57.345 0.086 0.000 1.290 294 W CB -0.176 29.351 29.460 0.112 0.000 1.152 294 W HN 0.000 nan 8.180 nan 0.000 0.489 295 K N -0.226 120.185 120.400 0.017 0.000 2.057 295 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 295 K C 1.605 178.123 176.600 -0.138 0.000 1.049 295 K CA 1.771 57.910 56.287 -0.247 0.000 0.931 295 K CB -0.493 31.936 32.500 -0.118 0.000 0.714 295 K HN 0.076 nan 8.250 nan 0.000 0.440 296 D N 0.680 121.067 120.400 -0.023 0.000 2.144 296 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 296 D C 1.809 178.102 176.300 -0.011 0.000 0.984 296 D CA 1.244 55.237 54.000 -0.012 0.000 0.834 296 D CB -0.157 40.657 40.800 0.024 0.000 0.955 296 D HN 0.215 nan 8.370 nan 0.000 0.465 297 A N 0.629 123.476 122.820 0.045 0.000 1.898 297 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 297 A C 2.360 179.896 177.584 -0.080 0.000 1.181 297 A CA 0.736 52.813 52.037 0.066 0.000 0.620 297 A CB -0.678 18.494 19.000 0.288 0.000 0.819 297 A HN 0.179 nan 8.150 nan 0.000 0.442 298 I N -0.633 119.842 120.570 -0.157 0.000 2.208 298 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 298 I C 2.543 178.488 176.117 -0.287 0.000 1.097 298 I CA 1.924 63.019 61.300 -0.342 0.000 1.363 298 I CB -0.129 37.585 38.000 -0.476 0.000 1.051 298 I HN 0.265 nan 8.210 nan 0.000 0.413 299 K N 1.180 121.460 120.400 -0.200 0.000 2.007 299 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 299 K C 2.242 178.771 176.600 -0.119 0.000 1.047 299 K CA 1.425 57.622 56.287 -0.150 0.000 0.937 299 K CB -0.285 32.150 32.500 -0.109 0.000 0.718 299 K HN 0.010 nan 8.250 nan 0.000 0.438 300 R N 0.071 120.516 120.500 -0.092 0.000 2.105 300 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 300 R C 0.420 176.672 176.300 -0.081 0.000 1.135 300 R CA 1.960 58.021 56.100 -0.064 0.000 0.967 300 R CB -0.052 30.228 30.300 -0.034 0.000 0.861 300 R HN 0.235 nan 8.270 nan 0.000 0.442 301 D N -0.481 119.842 120.400 -0.129 0.000 2.368 301 D HA 0.054 4.694 4.640 -0.000 0.000 0.218 301 D C -0.385 175.803 176.300 -0.187 0.000 1.112 301 D CA 0.354 54.266 54.000 -0.147 0.000 0.834 301 D CB 0.823 41.510 40.800 -0.189 0.000 0.953 301 D HN 0.101 nan 8.370 nan 0.000 0.505 302 T N 0.789 115.226 114.554 -0.194 0.000 3.720 302 T HA -0.220 4.130 4.350 -0.000 0.000 0.381 302 T C 0.554 175.034 174.700 -0.367 0.000 0.763 302 T CA 0.218 62.199 62.100 -0.198 0.000 1.957 302 T CB -1.989 66.832 68.868 -0.078 0.000 1.767 302 T HN 0.319 nan 8.240 nan 0.000 0.743 303 L N 0.953 121.803 121.223 -0.621 0.000 2.423 303 L HA 0.243 4.583 4.340 -0.000 0.000 0.249 303 L C 0.971 177.115 176.870 -1.210 0.000 1.276 303 L CA -0.315 53.774 54.840 -1.252 0.000 1.199 303 L CB 0.212 41.529 42.059 -1.236 0.000 1.407 303 L HN 0.107 nan 8.230 nan 0.000 0.410 304 D N 0.460 120.286 120.400 -0.958 0.000 2.350 304 D HA -0.005 4.635 4.640 -0.000 0.000 0.213 304 D C 0.633 176.612 176.300 -0.535 0.000 1.031 304 D CA 0.055 53.716 54.000 -0.566 0.000 0.861 304 D CB 0.169 40.838 40.800 -0.218 0.000 0.926 304 D HN 0.446 nan 8.370 nan 0.000 0.520 305 W N 1.540 122.365 121.300 -0.791 0.000 2.034 305 W HA 0.333 4.993 4.660 -0.000 0.000 0.357 305 W C 0.696 177.133 176.519 -0.137 0.000 1.326 305 W CA -1.071 56.028 57.345 -0.410 0.000 1.318 305 W CB 0.149 29.404 29.460 -0.341 0.000 1.193 305 W HN -0.287 nan 8.180 nan 0.000 0.620 306 E N 1.376 121.702 120.200 0.211 0.000 2.465 306 E HA -0.049 4.301 4.350 -0.000 0.000 0.260 306 E C -0.613 176.047 176.600 0.100 0.000 0.980 306 E CA 0.567 57.064 56.400 0.162 0.000 0.927 306 E CB 0.386 30.289 29.700 0.338 0.000 0.934 306 E HN 0.300 nan 8.360 nan 0.000 0.459 307 Q N 2.729 122.571 119.800 0.069 0.000 2.321 307 Q HA 0.470 4.810 4.340 -0.000 0.000 0.270 307 Q C -0.982 175.249 176.000 0.384 0.000 1.032 307 Q CA -0.935 54.976 55.803 0.180 0.000 0.784 307 Q CB 1.760 30.518 28.738 0.034 0.000 1.264 307 Q HN 0.466 nan 8.270 nan 0.000 0.448 308 V N -1.520 118.593 119.914 0.331 0.000 3.001 308 V HA 0.931 5.051 4.120 -0.000 0.000 0.314 308 V C -0.723 175.240 176.094 -0.219 0.000 1.099 308 V CA -0.841 61.542 62.300 0.138 0.000 0.989 308 V CB 2.262 34.096 31.823 0.019 0.000 1.040 308 V HN 0.894 nan 8.190 nan 0.000 0.434 309 C N 3.424 122.318 119.300 -0.676 0.000 3.146 309 C HA 0.604 5.064 4.460 -0.000 0.000 0.405 309 C C -0.215 173.963 174.990 -1.353 0.000 1.012 309 C CA 0.332 58.629 59.018 -1.202 0.000 1.217 309 C CB 1.316 27.759 27.740 -2.163 0.000 1.599 309 C HN 1.216 nan 8.230 nan 0.000 0.567 310 D N 2.339 122.139 120.400 -0.999 0.000 2.395 310 D HA 0.167 4.807 4.640 -0.000 0.000 0.213 310 D C 0.645 176.543 176.300 -0.670 0.000 1.110 310 D CA -0.144 53.392 54.000 -0.775 0.000 0.835 310 D CB -0.332 40.279 40.800 -0.316 0.000 0.965 310 D HN 0.579 nan 8.370 nan 0.000 0.505 311 F N -0.457 119.335 119.950 -0.263 0.000 3.034 311 F HA -0.160 4.367 4.527 -0.000 0.000 0.286 311 F C 1.801 177.533 175.800 -0.112 0.000 0.804 311 F CA 0.376 58.262 58.000 -0.190 0.000 1.161 311 F CB -1.973 36.935 39.000 -0.153 0.000 1.317 311 F HN 0.256 nan 8.300 nan 0.000 0.453 312 G N -0.603 108.155 108.800 -0.070 0.000 2.551 312 G HA2 0.412 4.372 3.960 -0.000 0.000 0.216 312 G HA3 0.412 4.372 3.960 -0.000 0.000 0.216 312 G C 1.294 176.190 174.900 -0.007 0.000 1.137 312 G CA 0.851 45.936 45.100 -0.026 0.000 0.798 312 G HN 1.456 nan 8.290 nan 0.000 0.536 313 G N -0.335 108.455 108.800 -0.016 0.000 2.568 313 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.222 313 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.222 313 G C 0.848 175.771 174.900 0.038 0.000 1.321 313 G CA -0.076 45.048 45.100 0.041 0.000 0.893 313 G HN 0.405 nan 8.290 nan 0.000 0.569 314 L N 1.106 122.380 121.223 0.085 0.000 2.141 314 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 314 L C 2.419 179.300 176.870 0.017 0.000 1.094 314 L CA 1.957 56.843 54.840 0.077 0.000 0.763 314 L CB -0.468 41.661 42.059 0.116 0.000 0.908 314 L HN 0.717 nan 8.230 nan 0.000 0.437 315 N N -0.834 117.870 118.700 0.007 0.000 2.314 315 N HA -0.028 4.712 4.740 -0.000 0.000 0.200 315 N C 0.440 175.944 175.510 -0.010 0.000 1.135 315 N CA 0.057 53.102 53.050 -0.008 0.000 0.835 315 N CB -0.414 38.068 38.487 -0.009 0.000 0.989 315 N HN 0.194 nan 8.380 nan 0.000 0.478 316 S N -0.694 114.999 115.700 -0.011 0.000 2.624 316 S HA 0.171 4.641 4.470 -0.000 0.000 0.263 316 S C 1.179 175.780 174.600 0.002 0.000 1.287 316 S CA -0.561 57.633 58.200 -0.010 0.000 0.990 316 S CB 1.579 64.762 63.200 -0.029 0.000 0.950 316 S HN 0.124 nan 8.310 nan 0.000 0.561 317 E N 0.493 120.705 120.200 0.019 0.000 2.055 317 E HA -0.197 4.153 4.350 -0.000 0.000 0.209 317 E C 1.750 178.398 176.600 0.079 0.000 1.036 317 E CA 2.110 58.540 56.400 0.049 0.000 0.849 317 E CB -0.970 28.769 29.700 0.066 0.000 0.767 317 E HN 0.520 nan 8.360 nan 0.000 0.461 318 V N 0.059 120.026 119.914 0.089 0.000 2.490 318 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 318 V C 2.115 178.287 176.094 0.131 0.000 1.061 318 V CA 2.189 64.589 62.300 0.166 0.000 1.064 318 V CB -0.635 31.243 31.823 0.092 0.000 0.670 318 V HN 0.485 nan 8.190 nan 0.000 0.461 319 A N -0.502 122.324 122.820 0.010 0.000 1.930 319 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 319 A C 2.267 179.800 177.584 -0.085 0.000 1.175 319 A CA 1.572 53.548 52.037 -0.101 0.000 0.627 319 A CB -0.425 18.521 19.000 -0.090 0.000 0.815 319 A HN 0.493 nan 8.150 nan 0.000 0.443 320 K N -0.368 120.012 120.400 -0.035 0.000 2.025 320 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 320 K C 2.132 178.716 176.600 -0.026 0.000 1.049 320 K CA 1.149 57.410 56.287 -0.044 0.000 0.933 320 K CB -0.412 32.075 32.500 -0.022 0.000 0.714 320 K HN 0.463 nan 8.250 nan 0.000 0.438 321 Q N -0.197 119.629 119.800 0.044 0.000 2.124 321 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 321 Q C 1.756 177.690 176.000 -0.110 0.000 0.977 321 Q CA 1.464 57.278 55.803 0.018 0.000 0.850 321 Q CB -0.207 28.607 28.738 0.126 0.000 0.901 321 Q HN 0.424 nan 8.270 nan 0.000 0.429 322 Y N 0.830 121.088 120.300 -0.070 0.000 2.466 322 Y HA -0.001 4.549 4.550 -0.000 0.000 0.272 322 Y C 0.919 176.715 175.900 -0.173 0.000 1.169 322 Y CA 0.409 58.444 58.100 -0.109 0.000 1.285 322 Y CB 0.121 38.467 38.460 -0.191 0.000 1.078 322 Y HN 0.174 nan 8.280 nan 0.000 0.523 323 S N -0.671 114.957 115.700 -0.120 0.000 3.614 323 S HA -0.205 4.265 4.470 -0.000 0.000 0.360 323 S C -0.183 174.243 174.600 -0.290 0.000 1.023 323 S CA -0.081 57.976 58.200 -0.239 0.000 1.114 323 S CB -2.639 60.453 63.200 -0.180 0.000 0.907 323 S HN 0.198 nan 8.310 nan 0.000 0.470 324 I N 1.893 122.308 120.570 -0.257 0.000 2.587 324 I HA 0.125 4.295 4.170 -0.000 0.000 0.284 324 I C 1.558 177.574 176.117 -0.169 0.000 1.134 324 I CA 0.236 61.403 61.300 -0.222 0.000 1.410 324 I CB -0.668 37.101 38.000 -0.385 0.000 1.392 324 I HN 0.439 nan 8.210 nan 0.000 0.545 325 Y N 6.165 126.431 120.300 -0.056 0.000 2.503 325 Y HA 0.059 4.609 4.550 -0.000 0.000 0.277 325 Y C 1.057 176.957 175.900 -0.000 0.000 1.102 325 Y CA 0.275 58.363 58.100 -0.020 0.000 1.261 325 Y CB 0.386 38.840 38.460 -0.010 0.000 1.096 325 Y HN 0.519 nan 8.280 nan 0.000 0.546 326 K N -0.004 120.487 120.400 0.152 0.000 2.578 326 K HA 0.540 4.860 4.320 -0.000 0.000 0.287 326 K C -1.457 175.192 176.600 0.080 0.000 1.010 326 K CA -0.968 55.386 56.287 0.111 0.000 0.889 326 K CB 1.539 34.107 32.500 0.114 0.000 1.514 326 K HN 0.044 nan 8.250 nan 0.000 0.424 327 I N -2.082 118.534 120.570 0.077 0.000 2.846 327 I HA 0.569 4.739 4.170 -0.000 0.000 0.307 327 I C -2.561 173.600 176.117 0.074 0.000 1.053 327 I CA -2.839 58.502 61.300 0.069 0.000 1.050 327 I CB 1.882 39.890 38.000 0.014 0.000 1.239 327 I HN 0.469 nan 8.210 nan 0.000 0.439 328 P HA 0.351 nan 4.420 nan 0.000 0.272 328 P C -0.864 176.516 177.300 0.133 0.000 1.230 328 P CA -0.048 63.132 63.100 0.133 0.000 0.788 328 P CB 1.111 32.885 31.700 0.123 0.000 0.949 329 A N 1.516 124.451 122.820 0.192 0.000 2.594 329 A HA 0.729 5.049 4.320 -0.000 0.000 0.291 329 A C -1.065 176.681 177.584 0.269 0.000 1.105 329 A CA -0.545 51.606 52.037 0.189 0.000 0.694 329 A CB 1.393 20.476 19.000 0.139 0.000 1.291 329 A HN 0.764 nan 8.150 nan 0.000 0.410 330 N N -0.543 118.288 118.700 0.217 0.000 2.732 330 N HA 0.761 5.501 4.740 -0.000 0.000 0.259 330 N C -1.288 174.334 175.510 0.187 0.000 1.402 330 N CA -0.532 52.635 53.050 0.194 0.000 0.829 330 N CB 1.637 40.162 38.487 0.063 0.000 1.495 330 N HN 0.928 nan 8.380 nan 0.000 0.511 331 I N -0.280 120.380 120.570 0.149 0.000 2.752 331 I HA 0.547 4.717 4.170 -0.000 0.000 0.295 331 I C -1.985 174.173 176.117 0.069 0.000 1.219 331 I CA -1.140 60.251 61.300 0.151 0.000 1.030 331 I CB 1.852 40.029 38.000 0.295 0.000 1.259 331 I HN 0.648 nan 8.210 nan 0.000 0.423 332 L N 7.848 129.103 121.223 0.053 0.000 2.333 332 L HA 0.637 4.977 4.340 -0.000 0.000 0.280 332 L C -1.602 175.290 176.870 0.038 0.000 1.004 332 L CA -0.251 54.597 54.840 0.013 0.000 0.820 332 L CB 1.480 43.531 42.059 -0.014 0.000 1.247 332 L HN 0.467 nan 8.230 nan 0.000 0.416 333 L N 3.739 124.983 121.223 0.035 0.000 2.334 333 L HA 0.621 4.960 4.340 -0.000 0.000 0.276 333 L C 0.552 177.442 176.870 0.033 0.000 1.014 333 L CA -0.765 54.110 54.840 0.057 0.000 0.815 333 L CB 1.956 44.073 42.059 0.097 0.000 1.268 333 L HN 0.777 nan 8.230 nan 0.000 0.428 334 S N -0.033 115.687 115.700 0.034 0.000 2.617 334 S HA 0.056 4.526 4.470 -0.000 0.000 0.259 334 S C 1.216 175.854 174.600 0.064 0.000 1.301 334 S CA -0.073 58.146 58.200 0.032 0.000 0.984 334 S CB 1.234 64.444 63.200 0.016 0.000 0.954 334 S HN 0.760 nan 8.310 nan 0.000 0.572 335 S N -0.224 115.517 115.700 0.069 0.000 2.423 335 S HA -0.108 4.361 4.470 -0.000 0.000 0.231 335 S C 0.869 175.535 174.600 0.109 0.000 1.014 335 S CA 0.957 59.213 58.200 0.093 0.000 0.965 335 S CB -0.701 62.559 63.200 0.100 0.000 0.785 335 S HN 0.730 nan 8.310 nan 0.000 0.495 336 D N 1.476 121.945 120.400 0.116 0.000 2.378 336 D HA 0.187 4.827 4.640 -0.000 0.000 0.227 336 D C 1.519 177.972 176.300 0.256 0.000 1.012 336 D CA 0.948 55.052 54.000 0.174 0.000 0.905 336 D CB -0.167 40.742 40.800 0.181 0.000 0.895 336 D HN 0.666 nan 8.370 nan 0.000 0.532 337 G N 0.901 109.818 108.800 0.195 0.000 2.176 337 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 337 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 337 G C 0.324 175.353 174.900 0.215 0.000 0.979 337 G CA -0.172 45.072 45.100 0.240 0.000 0.641 337 G HN 0.283 nan 8.290 nan 0.000 0.530 338 K N 0.162 120.600 120.400 0.063 0.000 2.185 338 K HA 0.520 4.840 4.320 -0.000 0.000 0.271 338 K C 0.594 177.188 176.600 -0.011 0.000 1.013 338 K CA -0.562 55.668 56.287 -0.095 0.000 0.943 338 K CB 1.319 33.676 32.500 -0.239 0.000 0.998 338 K HN 0.248 nan 8.250 nan 0.000 0.468 339 I N 4.257 124.821 120.570 -0.011 0.000 2.452 339 I HA -0.060 4.110 4.170 -0.000 0.000 0.287 339 I C 1.247 177.364 176.117 0.000 0.000 1.079 339 I CA 0.091 61.407 61.300 0.028 0.000 1.387 339 I CB 0.391 38.414 38.000 0.039 0.000 1.404 339 I HN 0.495 nan 8.210 nan 0.000 0.522 340 L N 6.251 127.480 121.223 0.010 0.000 2.388 340 L HA 0.446 4.786 4.340 -0.000 0.000 0.209 340 L C 0.789 177.659 176.870 0.001 0.000 1.061 340 L CA 0.199 55.036 54.840 -0.005 0.000 0.834 340 L CB 0.008 42.060 42.059 -0.011 0.000 1.029 340 L HN 0.737 nan 8.230 nan 0.000 0.473 341 A N -0.188 122.641 122.820 0.016 0.000 2.601 341 A HA 0.678 4.998 4.320 -0.000 0.000 0.291 341 A C -1.460 176.149 177.584 0.041 0.000 1.075 341 A CA -0.594 51.453 52.037 0.018 0.000 0.671 341 A CB 1.561 20.564 19.000 0.003 0.000 1.277 341 A HN -0.026 nan 8.150 nan 0.000 0.417 342 K N 1.097 121.522 120.400 0.042 0.000 2.464 342 K HA 0.529 4.849 4.320 -0.000 0.000 0.253 342 K C -0.863 175.767 176.600 0.049 0.000 0.933 342 K CA -0.943 55.383 56.287 0.065 0.000 0.801 342 K CB 1.501 34.045 32.500 0.074 0.000 1.271 342 K HN 0.684 nan 8.250 nan 0.000 0.430 343 N N 1.665 120.403 118.700 0.064 0.000 2.714 343 N HA -0.198 4.541 4.740 -0.000 0.000 0.253 343 N C -0.965 174.562 175.510 0.028 0.000 1.024 343 N CA 0.686 53.767 53.050 0.052 0.000 0.726 343 N CB -1.196 37.319 38.487 0.047 0.000 0.908 343 N HN 0.490 nan 8.380 nan 0.000 0.542 344 L N 0.414 121.648 121.223 0.019 0.000 2.380 344 L HA 0.342 4.682 4.340 -0.000 0.000 0.273 344 L C 1.021 177.891 176.870 -0.000 0.000 1.138 344 L CA 0.054 54.896 54.840 0.002 0.000 0.832 344 L CB 0.648 42.700 42.059 -0.011 0.000 1.124 344 L HN -0.013 nan 8.230 nan 0.000 0.454 345 R N 1.503 122.002 120.500 -0.001 0.000 2.774 345 R HA 0.650 4.990 4.340 -0.000 0.000 0.272 345 R C 0.172 176.470 176.300 -0.003 0.000 1.000 345 R CA -0.160 55.939 56.100 -0.001 0.000 0.906 345 R CB 1.499 31.803 30.300 0.005 0.000 1.227 345 R HN 0.769 nan 8.270 nan 0.000 0.468 346 G N 1.631 110.429 108.800 -0.003 0.000 2.566 346 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.280 346 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.280 346 G C 0.612 175.512 174.900 0.000 0.000 1.225 346 G CA 0.414 45.514 45.100 -0.000 0.000 0.966 346 G HN 0.557 nan 8.290 nan 0.000 0.560 347 E N 0.452 120.653 120.200 0.002 0.000 2.204 347 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 347 E C 2.253 178.853 176.600 0.001 0.000 0.989 347 E CA 1.306 57.708 56.400 0.003 0.000 0.824 347 E CB -0.191 29.510 29.700 0.003 0.000 0.756 347 E HN 0.710 nan 8.360 nan 0.000 0.477 348 E N 0.675 120.873 120.200 -0.002 0.000 2.051 348 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 348 E C 2.166 178.760 176.600 -0.010 0.000 0.991 348 E CA 0.717 57.113 56.400 -0.006 0.000 0.799 348 E CB -0.029 29.667 29.700 -0.006 0.000 0.748 348 E HN 0.081 nan 8.360 nan 0.000 0.449 349 L N 1.597 122.813 121.223 -0.011 0.000 1.989 349 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 349 L C 2.024 178.884 176.870 -0.017 0.000 1.071 349 L CA 2.015 56.843 54.840 -0.021 0.000 0.749 349 L CB -0.433 41.612 42.059 -0.023 0.000 0.890 349 L HN -0.003 nan 8.230 nan 0.000 0.431 350 K N -0.515 119.887 120.400 0.003 0.000 2.063 350 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 350 K C 2.209 178.825 176.600 0.026 0.000 1.048 350 K CA 1.888 58.194 56.287 0.033 0.000 0.928 350 K CB -0.243 32.280 32.500 0.039 0.000 0.713 350 K HN 0.176 nan 8.250 nan 0.000 0.442 351 K N 1.709 122.114 120.400 0.009 0.000 2.097 351 K HA -0.157 4.162 4.320 -0.000 0.000 0.205 351 K C 1.941 178.532 176.600 -0.016 0.000 1.050 351 K CA 1.507 57.796 56.287 0.003 0.000 0.938 351 K CB -0.017 32.483 32.500 -0.001 0.000 0.718 351 K HN -0.166 nan 8.250 nan 0.000 0.442 352 K N 0.379 120.762 120.400 -0.029 0.000 2.057 352 K HA -0.008 4.312 4.320 -0.000 0.000 0.207 352 K C 1.753 178.305 176.600 -0.080 0.000 1.049 352 K CA 1.298 57.558 56.287 -0.046 0.000 0.931 352 K CB -0.195 32.279 32.500 -0.044 0.000 0.714 352 K HN 0.121 nan 8.250 nan 0.000 0.440 353 I N 1.216 121.720 120.570 -0.110 0.000 2.252 353 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 353 I C 2.284 178.255 176.117 -0.243 0.000 1.102 353 I CA 1.335 62.493 61.300 -0.236 0.000 1.385 353 I CB -1.198 36.592 38.000 -0.350 0.000 1.064 353 I HN 0.435 nan 8.210 nan 0.000 0.414 354 E N 1.420 121.570 120.200 -0.083 0.000 2.085 354 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 354 E C 1.906 178.493 176.600 -0.021 0.000 0.994 354 E CA 1.808 58.219 56.400 0.019 0.000 0.801 354 E CB -0.081 29.664 29.700 0.074 0.000 0.743 354 E HN 0.565 nan 8.360 nan 0.000 0.453 355 N N 0.088 118.764 118.700 -0.040 0.000 2.188 355 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 355 N C 1.911 177.379 175.510 -0.071 0.000 1.018 355 N CA 0.850 53.873 53.050 -0.045 0.000 0.858 355 N CB 0.015 38.478 38.487 -0.039 0.000 0.989 355 N HN 0.182 nan 8.380 nan 0.000 0.426 356 I N 1.019 121.535 120.570 -0.091 0.000 2.286 356 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 356 I C 2.074 178.125 176.117 -0.110 0.000 1.115 356 I CA 1.325 62.565 61.300 -0.100 0.000 1.392 356 I CB -0.711 37.224 38.000 -0.108 0.000 1.065 356 I HN 0.122 nan 8.210 nan 0.000 0.418 357 V N -1.979 117.880 119.914 -0.092 0.000 3.649 357 V HA 0.134 4.254 4.120 -0.000 0.000 0.275 357 V C 1.049 177.113 176.094 -0.050 0.000 1.281 357 V CA -0.056 62.240 62.300 -0.008 0.000 1.143 357 V CB -0.631 31.242 31.823 0.084 0.000 0.892 357 V HN 0.257 nan 8.190 nan 0.000 0.441 358 E N 1.759 121.910 120.200 -0.081 0.000 2.344 358 E HA 0.127 4.477 4.350 -0.000 0.000 0.270 358 E C -0.259 176.250 176.600 -0.151 0.000 1.021 358 E CA -0.140 56.221 56.400 -0.065 0.000 0.887 358 E CB 0.520 30.193 29.700 -0.045 0.000 0.997 358 E HN 0.671 nan 8.360 nan 0.000 0.429 359 E N 1.842 121.979 120.200 -0.105 0.000 2.301 359 E HA 0.319 4.669 4.350 -0.000 0.000 0.275 359 E C -0.269 176.285 176.600 -0.077 0.000 1.030 359 E CA -0.616 55.706 56.400 -0.130 0.000 0.852 359 E CB 1.472 31.155 29.700 -0.028 0.000 1.060 359 E HN 0.583 nan 8.360 nan 0.000 0.401 360 A N 0.000 122.770 122.820 -0.083 0.000 2.254 360 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 360 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 360 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486