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 3ehg_1_A DATA FIRST_RESID 243 DATA SEQUENCE GIRLKDELIN IKQILEAADI MFIYEEEKWP ENISLLNENI LSMCLKEAVT DATA SEQUENCE NVVKHSQAKT CRVDIQQLWK EVVITVSDDG TFKGEENSFS KGHGLLGMRE DATA SEQUENCE RLEFANGSLH IDTENGTKLT MAIPN 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 243 G HA2 0.000 nan 3.960 nan 0.000 0.244 243 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 243 G C 0.000 174.911 174.900 0.018 0.000 0.946 243 G CA 0.000 45.109 45.100 0.016 0.000 0.502 244 I N 1.764 122.347 120.570 0.021 0.000 2.377 244 I HA 0.549 4.720 4.170 0.002 0.000 0.293 244 I C -0.060 176.081 176.117 0.039 0.000 0.987 244 I CA -1.300 60.015 61.300 0.024 0.000 1.185 244 I CB 1.335 39.346 38.000 0.018 0.000 1.341 244 I HN -0.074 nan 8.210 nan 0.000 0.455 245 R N 3.808 124.335 120.500 0.045 0.000 2.590 245 R HA 0.087 4.428 4.340 0.002 0.000 0.274 245 R C 1.002 177.358 176.300 0.094 0.000 1.061 245 R CA -0.613 55.531 56.100 0.072 0.000 1.081 245 R CB 0.617 30.958 30.300 0.069 0.000 0.984 245 R HN 0.458 nan 8.270 nan 0.000 0.448 246 L N 3.498 124.810 121.223 0.149 0.000 2.083 246 L HA -0.153 4.188 4.340 0.002 0.000 0.209 246 L C 1.725 178.735 176.870 0.233 0.000 1.083 246 L CA 1.903 56.862 54.840 0.198 0.000 0.752 246 L CB -0.313 41.891 42.059 0.242 0.000 0.899 246 L HN 0.562 nan 8.230 nan 0.000 0.433 247 K N -0.758 119.769 120.400 0.212 0.000 2.147 247 K HA -0.155 4.166 4.320 0.002 0.000 0.205 247 K C 1.620 178.218 176.600 -0.003 0.000 1.049 247 K CA 1.418 57.725 56.287 0.032 0.000 0.936 247 K CB -0.189 32.261 32.500 -0.083 0.000 0.722 247 K HN 0.387 nan 8.250 nan 0.000 0.446 248 D N 0.613 121.024 120.400 0.018 0.000 2.183 248 D HA -0.128 4.513 4.640 0.002 0.000 0.203 248 D C 1.855 178.148 176.300 -0.012 0.000 0.969 248 D CA 0.947 54.944 54.000 -0.004 0.000 0.842 248 D CB 0.082 40.884 40.800 0.003 0.000 0.957 248 D HN 0.142 nan 8.370 nan 0.000 0.484 249 E N 0.863 121.068 120.200 0.008 0.000 2.150 249 E HA -0.118 4.233 4.350 0.002 0.000 0.193 249 E C 1.945 178.519 176.600 -0.042 0.000 0.985 249 E CA 0.264 56.660 56.400 -0.007 0.000 0.814 249 E CB -0.342 29.369 29.700 0.019 0.000 0.752 249 E HN 0.105 nan 8.360 nan 0.000 0.466 250 L N 0.344 121.546 121.223 -0.035 0.000 2.042 250 L HA -0.104 4.237 4.340 0.002 0.000 0.210 250 L C 2.107 178.884 176.870 -0.155 0.000 1.076 250 L CA 1.624 56.404 54.840 -0.099 0.000 0.749 250 L CB -0.428 41.561 42.059 -0.117 0.000 0.893 250 L HN 0.251 nan 8.230 nan 0.000 0.432 251 I N -0.590 119.916 120.570 -0.107 0.000 2.252 251 I HA -0.281 3.890 4.170 0.002 0.000 0.245 251 I C 2.108 178.148 176.117 -0.129 0.000 1.102 251 I CA 1.011 62.248 61.300 -0.105 0.000 1.385 251 I CB -0.534 37.427 38.000 -0.065 0.000 1.064 251 I HN 0.347 nan 8.210 nan 0.000 0.414 252 N N 1.316 119.952 118.700 -0.107 0.000 2.120 252 N HA -0.173 4.568 4.740 0.002 0.000 0.188 252 N C 1.941 177.360 175.510 -0.152 0.000 1.024 252 N CA 1.842 54.830 53.050 -0.103 0.000 0.852 252 N CB -0.391 38.054 38.487 -0.070 0.000 1.003 252 N HN 0.544 nan 8.380 nan 0.000 0.424 253 I N -0.981 119.467 120.570 -0.204 0.000 2.439 253 I HA -0.075 4.096 4.170 0.002 0.000 0.251 253 I C 2.234 178.060 176.117 -0.485 0.000 1.139 253 I CA 1.165 62.297 61.300 -0.279 0.000 1.438 253 I CB -0.186 37.673 38.000 -0.234 0.000 1.085 253 I HN -0.071 nan 8.210 nan 0.000 0.427 254 K N 0.715 120.742 120.400 -0.622 0.000 2.032 254 K HA -0.209 4.112 4.320 0.002 0.000 0.209 254 K C 2.294 178.725 176.600 -0.281 0.000 1.048 254 K CA 1.751 57.659 56.287 -0.631 0.000 0.927 254 K CB -0.014 32.257 32.500 -0.380 0.000 0.712 254 K HN 0.374 nan 8.250 nan 0.000 0.441 255 Q N 0.526 120.212 119.800 -0.191 0.000 2.084 255 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 255 Q C 2.215 178.155 176.000 -0.100 0.000 0.978 255 Q CA 1.397 57.133 55.803 -0.111 0.000 0.844 255 Q CB -0.283 28.404 28.738 -0.084 0.000 0.898 255 Q HN 0.434 nan 8.270 nan 0.000 0.426 256 I N 0.190 120.688 120.570 -0.120 0.000 2.252 256 I HA -0.246 3.925 4.170 0.002 0.000 0.245 256 I C 2.218 178.287 176.117 -0.080 0.000 1.102 256 I CA 0.738 61.983 61.300 -0.091 0.000 1.385 256 I CB -0.178 37.769 38.000 -0.089 0.000 1.064 256 I HN 0.100 nan 8.210 nan 0.000 0.414 257 L N 0.116 121.273 121.223 -0.110 0.000 2.056 257 L HA -0.199 4.142 4.340 0.002 0.000 0.207 257 L C 2.498 179.356 176.870 -0.021 0.000 1.078 257 L CA 1.441 56.247 54.840 -0.057 0.000 0.749 257 L CB -0.560 41.465 42.059 -0.057 0.000 0.901 257 L HN 0.231 nan 8.230 nan 0.000 0.433 258 E N 0.141 120.321 120.200 -0.033 0.000 2.085 258 E HA -0.243 4.108 4.350 0.002 0.000 0.194 258 E C 2.266 178.861 176.600 -0.009 0.000 0.994 258 E CA 1.222 57.619 56.400 -0.005 0.000 0.801 258 E CB -0.194 29.500 29.700 -0.009 0.000 0.743 258 E HN 0.504 nan 8.360 nan 0.000 0.453 259 A N 1.143 123.949 122.820 -0.024 0.000 2.019 259 A HA -0.037 4.285 4.320 0.002 0.000 0.219 259 A C 2.196 179.770 177.584 -0.016 0.000 1.164 259 A CA 1.465 53.489 52.037 -0.021 0.000 0.644 259 A CB -0.268 18.714 19.000 -0.030 0.000 0.805 259 A HN 0.259 nan 8.150 nan 0.000 0.449 260 A N -0.892 121.918 122.820 -0.016 0.000 2.307 260 A HA 0.284 4.605 4.320 0.002 0.000 0.218 260 A C 0.286 177.871 177.584 0.002 0.000 1.228 260 A CA 0.593 52.623 52.037 -0.011 0.000 0.857 260 A CB -0.239 18.752 19.000 -0.016 0.000 0.897 260 A HN 0.445 nan 8.150 nan 0.000 0.495 261 D N -0.603 119.802 120.400 0.008 0.000 2.708 261 D HA -0.163 4.478 4.640 0.002 0.000 0.236 261 D C -0.377 175.940 176.300 0.029 0.000 1.146 261 D CA 1.057 55.067 54.000 0.018 0.000 0.662 261 D CB -1.385 39.422 40.800 0.013 0.000 1.059 261 D HN 0.568 nan 8.370 nan 0.000 0.428 262 I N 0.615 121.208 120.570 0.038 0.000 2.362 262 I HA 0.231 4.402 4.170 0.002 0.000 0.289 262 I C 0.921 177.094 176.117 0.094 0.000 0.994 262 I CA -0.688 60.648 61.300 0.059 0.000 1.158 262 I CB 1.704 39.739 38.000 0.058 0.000 1.315 262 I HN -0.070 nan 8.210 nan 0.000 0.451 263 M N 6.526 126.184 119.600 0.097 0.000 2.238 263 M HA 0.202 4.683 4.480 0.002 0.000 0.350 263 M C -1.273 175.143 176.300 0.194 0.000 1.321 263 M CA 0.113 55.486 55.300 0.122 0.000 1.097 263 M CB 0.620 33.268 32.600 0.080 0.000 1.713 263 M HN 0.515 nan 8.290 nan 0.000 0.455 264 F N 7.165 127.142 119.950 0.046 0.000 2.411 264 F HA 0.572 5.100 4.527 0.002 0.000 0.352 264 F C -1.403 174.447 175.800 0.084 0.000 1.123 264 F CA -0.968 57.070 58.000 0.063 0.000 1.044 264 F CB 0.692 39.725 39.000 0.056 0.000 1.135 264 F HN 0.438 nan 8.300 nan 0.000 0.461 265 I N 7.937 128.297 120.570 -0.350 0.000 2.382 265 I HA 0.288 4.459 4.170 0.002 0.000 0.285 265 I C -1.626 174.202 176.117 -0.481 0.000 1.007 265 I CA -0.876 60.229 61.300 -0.326 0.000 1.142 265 I CB 1.329 39.254 38.000 -0.124 0.000 1.289 265 I HN 0.597 nan 8.210 nan 0.000 0.453 266 Y N 6.201 126.121 120.300 -0.633 0.000 2.442 266 Y HA 0.468 5.019 4.550 0.002 0.000 0.330 266 Y C -1.372 174.411 175.900 -0.196 0.000 1.100 266 Y CA -0.624 57.211 58.100 -0.442 0.000 1.034 266 Y CB 1.762 39.864 38.460 -0.598 0.000 1.285 266 Y HN 0.426 nan 8.280 nan 0.000 0.440 267 E N 4.508 124.166 120.200 -0.904 0.000 2.263 267 E HA 0.123 4.474 4.350 0.002 0.000 0.268 267 E C -1.426 174.706 176.600 -0.780 0.000 0.884 267 E CA -0.875 55.142 56.400 -0.638 0.000 0.766 267 E CB 2.345 31.865 29.700 -0.299 0.000 1.196 267 E HN 0.831 nan 8.360 nan 0.000 0.416 268 E N 2.331 122.239 120.200 -0.486 0.000 2.417 268 E HA 0.034 4.385 4.350 0.002 0.000 0.261 268 E C -0.674 175.900 176.600 -0.044 0.000 1.000 268 E CA 0.405 56.723 56.400 -0.137 0.000 0.919 268 E CB 0.568 30.323 29.700 0.092 0.000 0.955 268 E HN 0.319 nan 8.360 nan 0.000 0.455 269 E N 3.888 124.118 120.200 0.050 0.000 2.321 269 E HA 0.169 4.520 4.350 0.002 0.000 0.281 269 E C -1.354 175.313 176.600 0.111 0.000 0.910 269 E CA -0.567 55.862 56.400 0.050 0.000 0.770 269 E CB 0.834 30.524 29.700 -0.016 0.000 1.225 269 E HN 0.503 nan 8.360 nan 0.000 0.417 270 K N 2.421 122.887 120.400 0.109 0.000 3.077 270 K HA -0.204 4.117 4.320 0.002 0.000 0.264 270 K C -0.680 175.996 176.600 0.126 0.000 1.008 270 K CA 0.677 57.023 56.287 0.098 0.000 0.740 270 K CB -0.817 31.712 32.500 0.048 0.000 1.273 270 K HN 0.596 nan 8.250 nan 0.000 0.477 271 W N 2.437 123.767 121.300 0.051 0.000 2.343 271 W HA 0.012 4.672 4.660 0.000 0.000 0.337 271 W C -1.991 174.563 176.519 0.058 0.000 1.320 271 W CA -1.281 56.106 57.345 0.070 0.000 1.290 271 W CB 0.156 29.663 29.460 0.079 0.000 1.206 271 W HN 0.017 nan 8.180 nan 0.000 0.565 272 P HA -0.140 nan 4.420 nan 0.000 0.261 272 P C 0.507 177.815 177.300 0.012 0.000 1.183 272 P CA 0.823 63.775 63.100 -0.246 0.000 0.761 272 P CB 0.397 31.866 31.700 -0.385 0.000 0.785 273 E N 3.272 123.510 120.200 0.063 0.000 2.216 273 E HA -0.073 4.278 4.350 0.002 0.000 0.192 273 E C 0.416 177.069 176.600 0.089 0.000 0.988 273 E CA 0.737 57.203 56.400 0.111 0.000 0.834 273 E CB 0.203 29.952 29.700 0.082 0.000 0.772 273 E HN 0.586 nan 8.360 nan 0.000 0.479 274 N N 0.392 119.121 118.700 0.049 0.000 2.455 274 N HA 0.464 5.205 4.740 0.002 0.000 0.285 274 N C -1.401 174.117 175.510 0.013 0.000 1.080 274 N CA -0.379 52.696 53.050 0.042 0.000 0.932 274 N CB 1.355 39.864 38.487 0.036 0.000 1.610 274 N HN 0.195 nan 8.380 nan 0.000 0.493 275 I N 0.755 121.334 120.570 0.015 0.000 2.769 275 I HA 0.685 4.856 4.170 0.002 0.000 0.298 275 I C 0.522 176.646 176.117 0.012 0.000 1.128 275 I CA -0.578 60.719 61.300 -0.004 0.000 1.031 275 I CB 2.186 40.166 38.000 -0.034 0.000 1.235 275 I HN 0.755 nan 8.210 nan 0.000 0.423 276 S N 5.709 121.413 115.700 0.007 0.000 2.579 276 S HA 0.065 4.536 4.470 0.002 0.000 0.275 276 S C 0.826 175.438 174.600 0.021 0.000 1.345 276 S CA -0.469 57.740 58.200 0.014 0.000 1.031 276 S CB 1.378 64.583 63.200 0.008 0.000 0.892 276 S HN 0.728 nan 8.310 nan 0.000 0.529 277 L N 2.148 123.387 121.223 0.026 0.000 2.093 277 L HA 0.048 4.389 4.340 0.002 0.000 0.208 277 L C 2.095 178.982 176.870 0.028 0.000 1.085 277 L CA 1.567 56.425 54.840 0.031 0.000 0.755 277 L CB -1.251 40.827 42.059 0.031 0.000 0.904 277 L HN 0.858 nan 8.230 nan 0.000 0.435 278 L N 0.041 121.279 121.223 0.026 0.000 1.990 278 L HA -0.283 4.058 4.340 0.002 0.000 0.213 278 L C 2.136 179.022 176.870 0.028 0.000 1.072 278 L CA 2.276 57.134 54.840 0.029 0.000 0.755 278 L CB -1.056 41.023 42.059 0.033 0.000 0.889 278 L HN 0.463 nan 8.230 nan 0.000 0.432 279 N N -1.170 117.541 118.700 0.019 0.000 2.244 279 N HA -0.204 4.537 4.740 0.002 0.000 0.183 279 N C 1.733 177.248 175.510 0.009 0.000 1.016 279 N CA 0.951 54.009 53.050 0.012 0.000 0.866 279 N CB -0.056 38.429 38.487 -0.002 0.000 0.980 279 N HN 0.532 nan 8.380 nan 0.000 0.430 280 E N 1.259 121.466 120.200 0.013 0.000 2.051 280 E HA -0.177 4.174 4.350 0.002 0.000 0.192 280 E C 1.311 177.929 176.600 0.030 0.000 0.991 280 E CA 1.048 57.460 56.400 0.020 0.000 0.799 280 E CB 0.171 29.895 29.700 0.040 0.000 0.748 280 E HN 0.287 nan 8.360 nan 0.000 0.449 281 N N 0.561 119.280 118.700 0.032 0.000 2.166 281 N HA -0.129 4.612 4.740 0.002 0.000 0.186 281 N C 1.935 177.462 175.510 0.028 0.000 1.019 281 N CA 0.931 54.000 53.050 0.031 0.000 0.856 281 N CB -0.210 38.294 38.487 0.028 0.000 0.993 281 N HN 0.283 nan 8.380 nan 0.000 0.426 282 I N 0.833 121.420 120.570 0.028 0.000 2.179 282 I HA -0.234 3.937 4.170 0.002 0.000 0.242 282 I C 2.025 178.159 176.117 0.028 0.000 1.088 282 I CA 0.853 62.171 61.300 0.031 0.000 1.357 282 I CB -0.235 37.788 38.000 0.038 0.000 1.051 282 I HN 0.059 nan 8.210 nan 0.000 0.409 283 L N -0.183 121.053 121.223 0.022 0.000 2.083 283 L HA -0.209 4.132 4.340 0.002 0.000 0.209 283 L C 2.695 179.582 176.870 0.029 0.000 1.083 283 L CA 1.138 55.990 54.840 0.020 0.000 0.752 283 L CB -0.588 41.470 42.059 -0.001 0.000 0.899 283 L HN 0.198 nan 8.230 nan 0.000 0.433 284 S N -0.282 115.438 115.700 0.032 0.000 2.359 284 S HA -0.266 4.205 4.470 0.002 0.000 0.224 284 S C 1.942 176.559 174.600 0.028 0.000 1.035 284 S CA 1.809 60.031 58.200 0.035 0.000 1.018 284 S CB -0.271 62.952 63.200 0.037 0.000 0.876 284 S HN 0.369 nan 8.310 nan 0.000 0.448 285 M N 0.584 120.199 119.600 0.026 0.000 2.117 285 M HA -0.149 4.332 4.480 0.002 0.000 0.262 285 M C 2.018 178.335 176.300 0.028 0.000 1.065 285 M CA 1.526 56.840 55.300 0.023 0.000 1.114 285 M CB -0.350 32.263 32.600 0.021 0.000 1.361 285 M HN 0.377 nan 8.290 nan 0.000 0.408 286 C N -0.057 119.263 119.300 0.035 0.000 2.457 286 C HA -0.086 4.375 4.460 0.002 0.000 0.278 286 C C 2.523 177.541 174.990 0.046 0.000 1.309 286 C CA 0.452 59.496 59.018 0.043 0.000 1.735 286 C CB -1.217 26.552 27.740 0.048 0.000 1.992 286 C HN 0.670 nan 8.230 nan 0.000 0.493 287 L N 1.980 123.228 121.223 0.043 0.000 2.017 287 L HA -0.123 4.218 4.340 0.002 0.000 0.208 287 L C 2.485 179.375 176.870 0.034 0.000 1.073 287 L CA 2.007 56.876 54.840 0.047 0.000 0.745 287 L CB -0.900 41.189 42.059 0.049 0.000 0.894 287 L HN 0.310 nan 8.230 nan 0.000 0.432 288 K N -0.666 119.747 120.400 0.022 0.000 2.032 288 K HA -0.280 4.041 4.320 0.002 0.000 0.209 288 K C 2.137 178.745 176.600 0.014 0.000 1.048 288 K CA 1.811 58.102 56.287 0.008 0.000 0.927 288 K CB -0.179 32.323 32.500 0.003 0.000 0.712 288 K HN 0.382 nan 8.250 nan 0.000 0.441 289 E N 0.609 120.824 120.200 0.026 0.000 2.077 289 E HA -0.127 4.224 4.350 0.002 0.000 0.193 289 E C 1.629 178.258 176.600 0.047 0.000 0.989 289 E CA 1.581 58.002 56.400 0.035 0.000 0.800 289 E CB -0.313 29.412 29.700 0.042 0.000 0.746 289 E HN 0.391 nan 8.360 nan 0.000 0.452 290 A N 0.131 122.984 122.820 0.055 0.000 1.883 290 A HA -0.158 4.163 4.320 0.002 0.000 0.217 290 A C 2.514 180.138 177.584 0.067 0.000 1.186 290 A CA 1.874 53.954 52.037 0.071 0.000 0.624 290 A CB -0.805 18.242 19.000 0.078 0.000 0.822 290 A HN 0.212 nan 8.150 nan 0.000 0.444 291 V N -0.512 119.430 119.914 0.048 0.000 2.453 291 V HA -0.174 3.947 4.120 0.002 0.000 0.247 291 V C 2.677 178.775 176.094 0.007 0.000 1.048 291 V CA 2.233 64.551 62.300 0.031 0.000 1.049 291 V CB -1.195 30.633 31.823 0.008 0.000 0.672 291 V HN 0.599 nan 8.190 nan 0.000 0.457 292 T N 0.688 115.241 114.554 -0.003 0.000 2.699 292 T HA -0.216 4.135 4.350 0.002 0.000 0.268 292 T C 1.846 176.517 174.700 -0.048 0.000 1.036 292 T CA 1.878 63.960 62.100 -0.030 0.000 1.147 292 T CB -0.373 68.483 68.868 -0.020 0.000 0.862 292 T HN 0.413 nan 8.240 nan 0.000 0.446 293 N N 0.637 119.350 118.700 0.020 0.000 2.188 293 N HA -0.028 4.713 4.740 0.002 0.000 0.184 293 N C 1.980 177.536 175.510 0.078 0.000 1.018 293 N CA 0.595 53.703 53.050 0.097 0.000 0.858 293 N CB -0.732 37.874 38.487 0.198 0.000 0.989 293 N HN 0.205 nan 8.380 nan 0.000 0.426 294 V N 0.797 120.751 119.914 0.065 0.000 2.255 294 V HA -0.194 3.927 4.120 0.002 0.000 0.247 294 V C 2.404 178.504 176.094 0.011 0.000 1.051 294 V CA 1.329 63.667 62.300 0.063 0.000 1.018 294 V CB -0.574 31.290 31.823 0.068 0.000 0.641 294 V HN 0.067 nan 8.190 nan 0.000 0.445 295 V N -0.433 119.464 119.914 -0.027 0.000 2.343 295 V HA -0.248 3.873 4.120 0.002 0.000 0.247 295 V C 2.380 178.410 176.094 -0.107 0.000 1.051 295 V CA 1.975 64.243 62.300 -0.054 0.000 1.036 295 V CB -0.688 31.102 31.823 -0.056 0.000 0.654 295 V HN 0.530 nan 8.190 nan 0.000 0.451 296 K N -1.380 118.887 120.400 -0.221 0.000 2.186 296 K HA -0.010 4.311 4.320 0.002 0.000 0.202 296 K C 1.857 178.223 176.600 -0.391 0.000 1.052 296 K CA 0.972 57.028 56.287 -0.385 0.000 0.965 296 K CB -0.008 32.059 32.500 -0.722 0.000 0.746 296 K HN 0.600 nan 8.250 nan 0.000 0.457 297 H N -1.540 117.502 119.070 -0.048 0.000 2.926 297 H HA 0.097 4.654 4.556 0.002 0.000 0.249 297 H C 2.131 177.424 175.328 -0.059 0.000 0.963 297 H CA 0.836 56.838 56.048 -0.077 0.000 1.158 297 H CB 0.430 30.115 29.762 -0.128 0.000 1.445 297 H HN 0.106 nan 8.280 nan 0.000 0.452 298 S N 0.958 116.711 115.700 0.089 0.000 2.414 298 S HA -0.130 4.341 4.470 0.002 0.000 0.227 298 S C 1.013 175.641 174.600 0.047 0.000 1.022 298 S CA 0.666 58.910 58.200 0.074 0.000 0.958 298 S CB -0.043 63.209 63.200 0.085 0.000 0.797 298 S HN 0.389 nan 8.310 nan 0.000 0.493 299 Q N 0.226 120.045 119.800 0.032 0.000 2.480 299 Q HA -0.182 4.159 4.340 0.002 0.000 0.265 299 Q C 0.313 176.332 176.000 0.032 0.000 1.072 299 Q CA 0.315 56.132 55.803 0.024 0.000 1.018 299 Q CB -2.569 26.180 28.738 0.018 0.000 1.433 299 Q HN 0.832 nan 8.270 nan 0.000 0.513 300 A N 0.617 123.461 122.820 0.041 0.000 2.466 300 A HA 0.193 4.514 4.320 0.002 0.000 0.238 300 A C 1.064 178.673 177.584 0.042 0.000 1.074 300 A CA 0.145 52.211 52.037 0.048 0.000 0.774 300 A CB 0.453 19.489 19.000 0.062 0.000 1.015 300 A HN 0.170 nan 8.150 nan 0.000 0.498 301 K N 0.084 120.510 120.400 0.043 0.000 2.354 301 K HA 0.128 4.449 4.320 0.002 0.000 0.194 301 K C -0.180 176.452 176.600 0.053 0.000 1.045 301 K CA 0.844 57.156 56.287 0.042 0.000 1.026 301 K CB 0.422 32.942 32.500 0.034 0.000 0.866 301 K HN 0.727 nan 8.250 nan 0.000 0.530 302 T N 0.104 114.694 114.554 0.060 0.000 2.912 302 T HA 0.283 4.635 4.350 0.002 0.000 0.299 302 T C -1.202 173.552 174.700 0.089 0.000 1.052 302 T CA -0.665 61.478 62.100 0.071 0.000 0.996 302 T CB 2.253 71.153 68.868 0.053 0.000 1.070 302 T HN 0.093 nan 8.240 nan 0.000 0.465 303 C N 3.565 122.938 119.300 0.121 0.000 2.446 303 C HA 0.661 5.122 4.460 0.002 0.000 0.329 303 C C -0.659 174.420 174.990 0.148 0.000 1.166 303 C CA -0.676 58.432 59.018 0.149 0.000 1.341 303 C CB -0.014 27.839 27.740 0.190 0.000 1.970 303 C HN 0.954 nan 8.230 nan 0.000 0.452 304 R N 4.287 124.849 120.500 0.103 0.000 2.346 304 R HA 0.756 5.097 4.340 0.002 0.000 0.311 304 R C -1.138 175.231 176.300 0.115 0.000 0.983 304 R CA -0.511 55.623 56.100 0.057 0.000 0.880 304 R CB 1.904 32.223 30.300 0.031 0.000 1.100 304 R HN 0.568 nan 8.270 nan 0.000 0.453 305 V N 3.087 123.082 119.914 0.135 0.000 2.540 305 V HA 0.301 4.422 4.120 0.002 0.000 0.302 305 V C -0.812 175.449 176.094 0.278 0.000 1.035 305 V CA -0.852 61.592 62.300 0.240 0.000 0.873 305 V CB 2.108 34.155 31.823 0.374 0.000 0.992 305 V HN 0.699 nan 8.190 nan 0.000 0.428 306 D N 4.258 124.786 120.400 0.213 0.000 2.498 306 D HA 0.667 5.308 4.640 0.002 0.000 0.247 306 D C -0.718 175.701 176.300 0.198 0.000 1.070 306 D CA -0.094 54.013 54.000 0.179 0.000 0.842 306 D CB 2.634 43.482 40.800 0.081 0.000 1.361 306 D HN 0.344 nan 8.370 nan 0.000 0.484 307 I N 1.974 122.684 120.570 0.235 0.000 2.503 307 I HA 0.210 4.381 4.170 0.002 0.000 0.282 307 I C -0.665 175.456 176.117 0.006 0.000 1.059 307 I CA -0.446 60.916 61.300 0.103 0.000 1.081 307 I CB 1.299 39.370 38.000 0.118 0.000 1.210 307 I HN -0.017 nan 8.210 nan 0.000 0.450 308 Q N 4.564 124.334 119.800 -0.050 0.000 2.315 308 Q HA 0.363 4.704 4.340 0.002 0.000 0.273 308 Q C -1.079 174.877 176.000 -0.072 0.000 1.053 308 Q CA -1.003 54.774 55.803 -0.042 0.000 0.817 308 Q CB 3.370 32.112 28.738 0.008 0.000 1.326 308 Q HN 0.436 nan 8.270 nan 0.000 0.423 309 Q N 2.701 122.457 119.800 -0.074 0.000 2.296 309 Q HA 0.362 4.703 4.340 0.002 0.000 0.263 309 Q C -1.644 174.369 176.000 0.021 0.000 1.026 309 Q CA 0.379 56.159 55.803 -0.038 0.000 0.912 309 Q CB 0.304 29.022 28.738 -0.034 0.000 1.198 309 Q HN 0.520 nan 8.270 nan 0.000 0.407 310 L N 5.725 126.979 121.223 0.051 0.000 2.406 310 L HA 0.393 4.734 4.340 0.002 0.000 0.270 310 L C -0.476 176.529 176.870 0.225 0.000 0.982 310 L CA -0.903 54.005 54.840 0.113 0.000 0.843 310 L CB 0.863 42.978 42.059 0.094 0.000 1.225 310 L HN 0.914 nan 8.230 nan 0.000 0.412 311 W N 3.555 124.844 121.300 -0.017 0.000 2.459 311 W HA -0.383 4.278 4.660 0.002 0.000 0.294 311 W C 0.281 176.791 176.519 -0.016 0.000 1.687 311 W CA 1.358 58.694 57.345 -0.015 0.000 1.733 311 W CB -0.445 29.007 29.460 -0.014 0.000 0.919 311 W HN 0.542 nan 8.180 nan 0.000 0.472 312 K N 1.486 121.845 120.400 -0.070 0.000 2.493 312 K HA 0.239 4.560 4.320 0.002 0.000 0.207 312 K C -0.056 176.472 176.600 -0.121 0.000 1.033 312 K CA 0.103 56.300 56.287 -0.149 0.000 1.161 312 K CB 0.240 32.544 32.500 -0.327 0.000 0.873 312 K HN 0.173 nan 8.250 nan 0.000 0.491 313 E N 0.528 120.692 120.200 -0.061 0.000 2.312 313 E HA 0.303 4.654 4.350 0.002 0.000 0.267 313 E C -1.034 175.547 176.600 -0.033 0.000 0.894 313 E CA -0.941 55.427 56.400 -0.053 0.000 0.773 313 E CB 2.791 32.463 29.700 -0.047 0.000 1.241 313 E HN -0.179 nan 8.360 nan 0.000 0.432 314 V N 2.337 122.221 119.914 -0.051 0.000 2.407 314 V HA 0.213 4.334 4.120 0.002 0.000 0.278 314 V C -0.295 175.773 176.094 -0.044 0.000 1.037 314 V CA -0.577 61.679 62.300 -0.072 0.000 0.900 314 V CB 1.254 33.007 31.823 -0.116 0.000 0.983 314 V HN 0.370 nan 8.190 nan 0.000 0.459 315 V N 6.789 126.684 119.914 -0.032 0.000 2.417 315 V HA 0.509 4.630 4.120 0.002 0.000 0.291 315 V C -0.102 175.994 176.094 0.003 0.000 1.024 315 V CA -0.407 61.893 62.300 -0.000 0.000 0.861 315 V CB 1.681 33.515 31.823 0.018 0.000 0.985 315 V HN 0.649 nan 8.190 nan 0.000 0.436 316 I N 4.547 125.131 120.570 0.024 0.000 2.378 316 I HA 0.514 4.685 4.170 0.002 0.000 0.291 316 I C 0.192 176.350 176.117 0.069 0.000 0.992 316 I CA -0.289 61.040 61.300 0.048 0.000 1.154 316 I CB 2.280 40.308 38.000 0.046 0.000 1.315 316 I HN 0.708 nan 8.210 nan 0.000 0.448 317 T N 3.106 117.710 114.554 0.083 0.000 2.829 317 T HA 0.719 5.070 4.350 0.002 0.000 0.280 317 T C -0.669 174.094 174.700 0.104 0.000 0.999 317 T CA -0.708 61.443 62.100 0.083 0.000 0.983 317 T CB 1.916 70.825 68.868 0.067 0.000 0.968 317 T HN 0.213 nan 8.240 nan 0.000 0.446 318 V N 3.062 123.037 119.914 0.101 0.000 2.443 318 V HA 0.592 4.713 4.120 0.002 0.000 0.293 318 V C -0.255 175.899 176.094 0.099 0.000 1.021 318 V CA -0.698 61.671 62.300 0.114 0.000 0.848 318 V CB 1.673 33.565 31.823 0.115 0.000 0.998 318 V HN 1.126 nan 8.190 nan 0.000 0.424 319 S N 3.558 119.317 115.700 0.097 0.000 2.532 319 S HA 0.813 5.284 4.470 0.002 0.000 0.301 319 S C -0.865 173.789 174.600 0.090 0.000 1.083 319 S CA -0.827 57.422 58.200 0.082 0.000 1.025 319 S CB 1.975 65.213 63.200 0.063 0.000 1.056 319 S HN 1.029 nan 8.310 nan 0.000 0.494 320 D N -1.027 119.425 120.400 0.087 0.000 2.570 320 D HA 0.443 5.084 4.640 0.002 0.000 0.244 320 D C -0.943 175.402 176.300 0.075 0.000 1.178 320 D CA -0.760 53.291 54.000 0.085 0.000 0.881 320 D CB 0.803 41.660 40.800 0.095 0.000 1.453 320 D HN 0.354 nan 8.370 nan 0.000 0.447 321 D N -0.068 120.372 120.400 0.066 0.000 2.525 321 D HA 0.246 4.887 4.640 0.002 0.000 0.229 321 D C 0.763 177.097 176.300 0.057 0.000 1.202 321 D CA -0.521 53.513 54.000 0.056 0.000 0.828 321 D CB 0.028 40.855 40.800 0.046 0.000 1.008 321 D HN 0.455 nan 8.370 nan 0.000 0.493 322 G N 0.118 108.959 108.800 0.068 0.000 2.666 322 G HA2 0.510 4.471 3.960 0.002 0.000 0.207 322 G HA3 0.510 4.471 3.960 0.002 0.000 0.207 322 G C -0.237 174.708 174.900 0.075 0.000 1.481 322 G CA -0.146 44.993 45.100 0.065 0.000 1.071 322 G HN 0.305 nan 8.290 nan 0.000 0.572 323 T N -2.755 111.843 114.554 0.075 0.000 2.861 323 T HA 0.541 4.892 4.350 0.002 0.000 0.287 323 T C -0.895 173.870 174.700 0.108 0.000 1.003 323 T CA -0.645 61.509 62.100 0.091 0.000 0.977 323 T CB 1.687 70.589 68.868 0.058 0.000 0.996 323 T HN 0.311 nan 8.240 nan 0.000 0.448 324 F N 2.959 122.910 119.950 0.002 0.000 2.484 324 F HA 0.391 4.919 4.527 0.002 0.000 0.360 324 F C 1.123 176.903 175.800 -0.034 0.000 1.101 324 F CA -0.415 57.575 58.000 -0.017 0.000 1.251 324 F CB 0.886 39.875 39.000 -0.017 0.000 1.132 324 F HN 0.506 nan 8.300 nan 0.000 0.570 325 K N 4.309 124.212 120.400 -0.829 0.000 2.358 325 K HA 0.258 4.579 4.320 0.002 0.000 0.200 325 K C 0.635 176.857 176.600 -0.630 0.000 1.030 325 K CA 0.236 56.196 56.287 -0.544 0.000 1.097 325 K CB 0.420 32.681 32.500 -0.398 0.000 0.862 325 K HN 0.716 nan 8.250 nan 0.000 0.534 326 G N 0.843 108.982 108.800 -1.101 0.000 2.528 326 G HA2 0.271 4.232 3.960 0.002 0.000 0.289 326 G HA3 0.271 4.232 3.960 0.002 0.000 0.289 326 G C -0.272 174.605 174.900 -0.039 0.000 1.192 326 G CA -0.427 44.355 45.100 -0.531 0.000 0.921 326 G HN 0.023 nan 8.290 nan 0.000 0.512 327 E N -0.501 119.705 120.200 0.010 0.000 2.376 327 E HA 0.041 4.392 4.350 0.002 0.000 0.254 327 E C 1.169 177.852 176.600 0.138 0.000 1.213 327 E CA -0.444 55.992 56.400 0.060 0.000 0.945 327 E CB 1.112 30.826 29.700 0.023 0.000 1.057 327 E HN 0.699 nan 8.360 nan 0.000 0.479 328 E N 1.123 121.383 120.200 0.100 0.000 2.086 328 E HA -0.284 4.067 4.350 0.002 0.000 0.200 328 E C 0.226 176.899 176.600 0.122 0.000 1.012 328 E CA 1.201 57.661 56.400 0.100 0.000 0.812 328 E CB 0.060 29.800 29.700 0.066 0.000 0.743 328 E HN 0.297 nan 8.360 nan 0.000 0.453 329 N N 0.158 118.932 118.700 0.122 0.000 2.546 329 N HA 0.098 4.839 4.740 0.002 0.000 0.238 329 N C -1.036 174.581 175.510 0.179 0.000 0.984 329 N CA -0.108 53.044 53.050 0.172 0.000 0.935 329 N CB 1.387 39.956 38.487 0.136 0.000 1.122 329 N HN -0.142 nan 8.380 nan 0.000 0.510 330 S N 2.362 118.185 115.700 0.206 0.000 2.577 330 S HA 0.257 4.728 4.470 0.002 0.000 0.219 330 S C -0.180 174.354 174.600 -0.109 0.000 0.962 330 S CA -0.277 57.950 58.200 0.044 0.000 0.921 330 S CB -0.261 63.005 63.200 0.109 0.000 0.789 330 S HN 0.448 nan 8.310 nan 0.000 0.497 331 F N 3.388 123.375 119.950 0.062 0.000 2.334 331 F HA 0.323 4.851 4.527 0.001 0.000 0.365 331 F C 0.831 176.667 175.800 0.059 0.000 1.124 331 F CA -0.586 57.448 58.000 0.057 0.000 1.166 331 F CB 0.413 39.435 39.000 0.035 0.000 1.355 331 F HN 0.001 nan 8.300 nan 0.000 0.532 332 S N 1.966 117.770 115.700 0.174 0.000 2.532 332 S HA 0.532 5.003 4.470 0.002 0.000 0.301 332 S C -0.513 174.190 174.600 0.172 0.000 1.083 332 S CA -1.289 57.014 58.200 0.171 0.000 1.025 332 S CB 1.542 64.842 63.200 0.167 0.000 1.056 332 S HN 0.441 nan 8.310 nan 0.000 0.494 333 K N 0.731 121.199 120.400 0.114 0.000 2.524 333 K HA 0.317 4.638 4.320 0.002 0.000 0.279 333 K C 1.273 177.852 176.600 -0.035 0.000 0.993 333 K CA 1.342 57.657 56.287 0.046 0.000 1.030 333 K CB -0.115 32.400 32.500 0.025 0.000 0.891 333 K HN 1.199 nan 8.250 nan 0.000 0.488 334 G N 1.994 110.721 108.800 -0.121 0.000 2.157 334 G HA2 -0.200 3.761 3.960 0.002 0.000 0.248 334 G HA3 -0.200 3.761 3.960 0.002 0.000 0.248 334 G C -0.184 174.395 174.900 -0.535 0.000 0.979 334 G CA -0.196 44.712 45.100 -0.321 0.000 0.650 334 G HN 0.716 nan 8.290 nan 0.000 0.529 335 H N -1.485 117.592 119.070 0.013 0.000 2.907 335 H HA 0.564 5.120 4.556 0.002 0.000 0.361 335 H C 1.408 176.742 175.328 0.009 0.000 1.194 335 H CA -0.111 55.940 56.048 0.006 0.000 1.152 335 H CB 1.207 30.964 29.762 -0.008 0.000 1.867 335 H HN 0.169 nan 8.280 nan 0.000 0.561 336 G N 0.236 109.125 108.800 0.148 0.000 2.403 336 G HA2 -0.107 3.854 3.960 0.002 0.000 0.216 336 G HA3 -0.107 3.854 3.960 0.002 0.000 0.216 336 G C 1.568 176.503 174.900 0.058 0.000 1.154 336 G CA 0.317 45.467 45.100 0.083 0.000 0.784 336 G HN 0.411 nan 8.290 nan 0.000 0.538 337 L N -0.454 120.766 121.223 -0.005 0.000 2.017 337 L HA -0.022 4.319 4.340 0.002 0.000 0.208 337 L C 2.673 179.630 176.870 0.146 0.000 1.073 337 L CA 0.622 55.402 54.840 -0.101 0.000 0.745 337 L CB -0.389 41.313 42.059 -0.595 0.000 0.894 337 L HN 0.219 nan 8.230 nan 0.000 0.432 338 L N 0.072 121.418 121.223 0.205 0.000 2.109 338 L HA -0.013 4.328 4.340 0.002 0.000 0.207 338 L C 2.355 179.328 176.870 0.171 0.000 1.086 338 L CA 1.940 56.975 54.840 0.325 0.000 0.760 338 L CB -1.151 41.069 42.059 0.269 0.000 0.910 338 L HN 0.144 nan 8.230 nan 0.000 0.437 339 G N -0.416 108.450 108.800 0.110 0.000 2.491 339 G HA2 -0.348 3.613 3.960 0.002 0.000 0.218 339 G HA3 -0.348 3.613 3.960 0.002 0.000 0.218 339 G C 1.567 176.508 174.900 0.069 0.000 1.180 339 G CA 1.344 46.483 45.100 0.065 0.000 0.774 339 G HN 0.413 nan 8.290 nan 0.000 0.562 340 M N -0.390 119.262 119.600 0.087 0.000 2.132 340 M HA -0.000 4.481 4.480 0.002 0.000 0.263 340 M C 2.630 178.986 176.300 0.093 0.000 1.065 340 M CA 1.468 56.818 55.300 0.083 0.000 1.122 340 M CB -0.260 32.392 32.600 0.088 0.000 1.365 340 M HN 0.231 nan 8.290 nan 0.000 0.411 341 R N 0.742 121.322 120.500 0.133 0.000 2.073 341 R HA -0.160 4.181 4.340 0.002 0.000 0.234 341 R C 1.832 178.166 176.300 0.056 0.000 1.134 341 R CA 1.759 57.915 56.100 0.094 0.000 0.952 341 R CB -0.110 30.254 30.300 0.106 0.000 0.850 341 R HN 0.413 nan 8.270 nan 0.000 0.433 342 E N -0.339 119.901 120.200 0.066 0.000 2.077 342 E HA -0.234 4.117 4.350 0.002 0.000 0.193 342 E C 2.125 178.768 176.600 0.072 0.000 0.989 342 E CA 1.143 57.575 56.400 0.055 0.000 0.800 342 E CB -0.056 29.667 29.700 0.038 0.000 0.746 342 E HN 0.139 nan 8.360 nan 0.000 0.452 343 R N 1.091 121.625 120.500 0.057 0.000 2.075 343 R HA -0.091 4.250 4.340 0.002 0.000 0.232 343 R C 2.125 178.490 176.300 0.109 0.000 1.126 343 R CA 1.080 57.219 56.100 0.065 0.000 0.963 343 R CB -0.447 29.874 30.300 0.035 0.000 0.858 343 R HN 0.121 nan 8.270 nan 0.000 0.435 344 L N 0.137 121.407 121.223 0.078 0.000 2.046 344 L HA -0.120 4.221 4.340 0.002 0.000 0.208 344 L C 2.282 179.187 176.870 0.059 0.000 1.077 344 L CA 1.731 56.608 54.840 0.062 0.000 0.747 344 L CB -0.424 41.660 42.059 0.041 0.000 0.896 344 L HN 0.292 nan 8.230 nan 0.000 0.432 345 E N -0.576 119.659 120.200 0.058 0.000 2.150 345 E HA -0.233 4.118 4.350 0.002 0.000 0.193 345 E C 2.033 178.675 176.600 0.070 0.000 0.985 345 E CA 1.031 57.453 56.400 0.036 0.000 0.814 345 E CB -0.109 29.602 29.700 0.018 0.000 0.752 345 E HN 0.406 nan 8.360 nan 0.000 0.466 346 F N 1.165 121.103 119.950 -0.020 0.000 2.216 346 F HA -0.116 4.412 4.527 0.002 0.000 0.300 346 F C 1.961 177.750 175.800 -0.018 0.000 1.085 346 F CA 1.171 59.160 58.000 -0.017 0.000 1.326 346 F CB 0.127 39.120 39.000 -0.011 0.000 1.027 346 F HN -0.091 nan 8.300 nan 0.000 0.497 347 A N 0.123 122.985 122.820 0.070 0.000 2.302 347 A HA 0.097 4.418 4.320 0.002 0.000 0.219 347 A C 0.643 178.187 177.584 -0.067 0.000 1.243 347 A CA 0.582 52.611 52.037 -0.015 0.000 0.856 347 A CB -1.205 17.828 19.000 0.054 0.000 0.893 347 A HN 0.684 nan 8.150 nan 0.000 0.491 348 N N -2.083 116.568 118.700 -0.083 0.000 2.776 348 N HA -0.165 4.576 4.740 0.002 0.000 0.250 348 N C 0.563 176.040 175.510 -0.056 0.000 1.112 348 N CA 0.392 53.393 53.050 -0.082 0.000 0.733 348 N CB -1.248 37.176 38.487 -0.105 0.000 1.097 348 N HN 0.654 nan 8.380 nan 0.000 0.558 349 G N -0.728 108.055 108.800 -0.029 0.000 2.828 349 G HA2 0.812 4.773 3.960 0.002 0.000 0.244 349 G HA3 0.812 4.773 3.960 0.002 0.000 0.244 349 G C -0.378 174.514 174.900 -0.014 0.000 1.365 349 G CA 0.272 45.362 45.100 -0.017 0.000 1.041 349 G HN 0.517 nan 8.290 nan 0.000 0.560 350 S N -1.956 113.743 115.700 -0.001 0.000 2.565 350 S HA 0.663 5.134 4.470 0.002 0.000 0.269 350 S C -1.422 173.166 174.600 -0.021 0.000 1.153 350 S CA -0.735 57.444 58.200 -0.036 0.000 0.835 350 S CB 1.695 64.912 63.200 0.028 0.000 1.122 350 S HN 1.148 nan 8.310 nan 0.000 0.462 351 L N 1.650 122.793 121.223 -0.132 0.000 2.439 351 L HA 0.732 5.073 4.340 0.002 0.000 0.270 351 L C -1.885 174.859 176.870 -0.210 0.000 0.972 351 L CA -0.370 54.445 54.840 -0.041 0.000 0.836 351 L CB 1.575 43.669 42.059 0.059 0.000 1.255 351 L HN 1.020 nan 8.230 nan 0.000 0.404 352 H N 4.194 123.302 119.070 0.063 0.000 2.679 352 H HA 0.678 5.235 4.556 0.002 0.000 0.367 352 H C -1.099 174.278 175.328 0.082 0.000 1.162 352 H CA -0.459 55.622 56.048 0.055 0.000 1.181 352 H CB 2.710 32.483 29.762 0.019 0.000 1.693 352 H HN 0.579 nan 8.280 nan 0.000 0.538 353 I N 1.212 121.902 120.570 0.200 0.000 2.582 353 I HA 0.287 4.458 4.170 0.002 0.000 0.292 353 I C -1.479 174.651 176.117 0.023 0.000 1.066 353 I CA -0.676 60.683 61.300 0.098 0.000 1.053 353 I CB 1.697 39.754 38.000 0.094 0.000 1.241 353 I HN 0.603 nan 8.210 nan 0.000 0.421 354 D N 3.947 124.328 120.400 -0.030 0.000 2.593 354 D HA 0.341 4.982 4.640 0.002 0.000 0.251 354 D C -0.112 176.114 176.300 -0.125 0.000 1.140 354 D CA -0.257 53.707 54.000 -0.060 0.000 0.855 354 D CB 1.871 42.660 40.800 -0.018 0.000 1.267 354 D HN 0.555 nan 8.370 nan 0.000 0.532 355 T N 0.123 114.565 114.554 -0.188 0.000 3.228 355 T HA 0.207 4.558 4.350 0.002 0.000 0.278 355 T C 1.038 175.697 174.700 -0.069 0.000 1.014 355 T CA -0.367 61.596 62.100 -0.228 0.000 0.904 355 T CB 0.355 68.878 68.868 -0.575 0.000 1.110 355 T HN 0.405 nan 8.240 nan 0.000 0.541 356 E N 3.169 123.347 120.200 -0.038 0.000 2.004 356 E HA -0.095 4.256 4.350 0.002 0.000 0.193 356 E C 0.636 177.248 176.600 0.020 0.000 0.985 356 E CA 1.086 57.485 56.400 -0.003 0.000 0.832 356 E CB 0.017 29.715 29.700 -0.004 0.000 0.787 356 E HN 0.594 nan 8.360 nan 0.000 0.466 357 N N 0.715 119.427 118.700 0.019 0.000 3.188 357 N HA 0.239 4.980 4.740 0.002 0.000 0.279 357 N C 0.187 175.723 175.510 0.044 0.000 1.213 357 N CA 0.472 53.540 53.050 0.030 0.000 1.138 357 N CB 0.482 38.983 38.487 0.023 0.000 1.417 357 N HN 0.503 nan 8.380 nan 0.000 0.526 358 G N 0.381 109.218 108.800 0.063 0.000 2.498 358 G HA2 -0.200 3.761 3.960 0.002 0.000 0.245 358 G HA3 -0.200 3.761 3.960 0.002 0.000 0.245 358 G C -0.948 174.011 174.900 0.098 0.000 1.204 358 G CA 0.003 45.156 45.100 0.088 0.000 0.933 358 G HN 0.634 nan 8.290 nan 0.000 0.574 359 T N 0.773 115.390 114.554 0.105 0.000 2.928 359 T HA 0.614 4.965 4.350 0.002 0.000 0.296 359 T C -0.453 174.287 174.700 0.067 0.000 1.000 359 T CA -0.265 61.890 62.100 0.091 0.000 0.989 359 T CB 1.914 70.913 68.868 0.218 0.000 1.005 359 T HN 0.729 nan 8.240 nan 0.000 0.442 360 K N 3.673 124.092 120.400 0.031 0.000 2.426 360 K HA 0.625 4.946 4.320 0.002 0.000 0.254 360 K C -1.410 175.220 176.600 0.050 0.000 0.936 360 K CA -0.753 55.562 56.287 0.046 0.000 0.801 360 K CB 1.231 33.753 32.500 0.037 0.000 1.139 360 K HN 0.495 nan 8.250 nan 0.000 0.424 361 L N 3.498 124.765 121.223 0.073 0.000 2.296 361 L HA 0.412 4.753 4.340 0.002 0.000 0.286 361 L C -0.618 176.309 176.870 0.095 0.000 1.023 361 L CA -0.624 54.270 54.840 0.091 0.000 0.812 361 L CB 2.129 44.244 42.059 0.095 0.000 1.223 361 L HN 0.705 nan 8.230 nan 0.000 0.421 362 T N 4.522 119.146 114.554 0.116 0.000 2.770 362 T HA 0.616 4.967 4.350 0.002 0.000 0.283 362 T C -0.255 174.525 174.700 0.134 0.000 0.988 362 T CA -0.417 61.751 62.100 0.113 0.000 0.957 362 T CB 1.142 70.070 68.868 0.101 0.000 0.930 362 T HN 0.386 nan 8.240 nan 0.000 0.443 363 M N 2.785 122.444 119.600 0.098 0.000 2.393 363 M HA 0.757 5.238 4.480 0.002 0.000 0.316 363 M C -0.477 175.860 176.300 0.062 0.000 1.087 363 M CA -0.700 54.651 55.300 0.084 0.000 0.937 363 M CB 2.279 34.921 32.600 0.069 0.000 1.668 363 M HN 0.686 nan 8.290 nan 0.000 0.438 364 A N 3.409 126.262 122.820 0.054 0.000 2.475 364 A HA 0.971 5.292 4.320 0.002 0.000 0.301 364 A C -1.579 176.009 177.584 0.008 0.000 1.059 364 A CA -0.648 51.405 52.037 0.027 0.000 0.710 364 A CB 1.551 20.572 19.000 0.034 0.000 1.288 364 A HN 0.916 nan 8.150 nan 0.000 0.408 365 I N 1.280 121.842 120.570 -0.013 0.000 2.894 365 I HA 0.489 4.660 4.170 0.002 0.000 0.302 365 I C -2.702 173.390 176.117 -0.043 0.000 1.188 365 I CA -2.664 58.622 61.300 -0.023 0.000 1.014 365 I CB 3.078 41.071 38.000 -0.013 0.000 1.242 365 I HN 0.393 nan 8.210 nan 0.000 0.430 366 P HA 0.216 nan 4.420 nan 0.000 0.266 366 P C -1.439 175.828 177.300 -0.055 0.000 1.195 366 P CA 0.217 63.276 63.100 -0.069 0.000 0.768 366 P CB 0.420 32.075 31.700 -0.074 0.000 0.838 367 N N 0.000 118.665 118.700 -0.058 0.000 1.763 367 N HA 0.000 4.741 4.740 0.002 0.000 0.220 367 N CA 0.000 53.025 53.050 -0.042 0.000 0.885 367 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 367 N HN 0.000 nan 8.380 nan 0.000 0.667