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 3co2_1_C DATA FIRST_RESID 219 DATA SEQUENCE RRGDFVRNWQ LVAAVPLFQK LGPAVLVEIV RALRARTVPA GAVICRIGEP DATA SEQUENCE GDRMFFVVEG SVSVATPNPV ELGPGAFFGE MALISGEPWS ATVSAATTVS DATA SEQUENCE LLSLHSADFQ MLCSSSPEI 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 219 R HA 0.000 nan 4.340 nan 0.000 0.208 219 R C 0.000 176.333 176.300 0.056 0.000 0.893 219 R CA 0.000 56.120 56.100 0.033 0.000 0.921 219 R CB 0.000 30.323 30.300 0.038 0.000 0.687 220 R N 0.476 120.992 120.500 0.027 0.000 2.328 220 R HA 0.101 4.437 4.340 -0.006 0.000 0.207 220 R C 2.335 178.696 176.300 0.100 0.000 1.056 220 R CA 2.380 58.505 56.100 0.042 0.000 1.016 220 R CB -0.739 29.544 30.300 -0.027 0.000 0.872 220 R HN 1.784 nan 8.270 nan 0.000 0.471 221 G N 1.190 110.035 108.800 0.074 0.000 2.453 221 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.215 221 G HA3 -0.275 3.682 3.960 -0.006 0.000 0.215 221 G C 1.139 176.094 174.900 0.091 0.000 1.201 221 G CA 0.827 45.968 45.100 0.069 0.000 0.784 221 G HN 0.516 nan 8.290 nan 0.000 0.545 222 D N 0.031 120.489 120.400 0.097 0.000 2.123 222 D HA -0.108 4.529 4.640 -0.006 0.000 0.196 222 D C 2.003 178.366 176.300 0.106 0.000 0.992 222 D CA 0.522 54.574 54.000 0.087 0.000 0.833 222 D CB -0.411 40.437 40.800 0.079 0.000 0.954 222 D HN 0.286 nan 8.370 nan 0.000 0.455 223 F N 1.194 121.156 119.950 0.021 0.000 2.069 223 F HA -0.248 4.276 4.527 -0.005 0.000 0.298 223 F C 2.389 178.231 175.800 0.071 0.000 1.113 223 F CA 1.104 59.127 58.000 0.037 0.000 1.214 223 F CB -0.246 38.773 39.000 0.032 0.000 0.978 223 F HN -0.209 nan 8.300 nan 0.000 0.474 224 V N 0.790 120.866 119.914 0.270 0.000 2.287 224 V HA -0.350 3.767 4.120 -0.006 0.000 0.248 224 V C 2.581 178.744 176.094 0.115 0.000 1.053 224 V CA 2.348 64.746 62.300 0.164 0.000 1.027 224 V CB -0.745 31.130 31.823 0.087 0.000 0.646 224 V HN 0.319 nan 8.190 nan 0.000 0.447 225 R N 0.264 120.808 120.500 0.074 0.000 2.083 225 R HA -0.214 4.123 4.340 -0.006 0.000 0.237 225 R C 2.145 178.447 176.300 0.002 0.000 1.137 225 R CA 2.194 58.321 56.100 0.043 0.000 0.951 225 R CB -0.357 29.963 30.300 0.034 0.000 0.851 225 R HN 0.548 nan 8.270 nan 0.000 0.434 226 N N -0.146 118.516 118.700 -0.063 0.000 2.166 226 N HA -0.199 4.538 4.740 -0.006 0.000 0.186 226 N C 1.196 176.569 175.510 -0.228 0.000 1.019 226 N CA 1.317 54.248 53.050 -0.198 0.000 0.856 226 N CB -0.542 37.759 38.487 -0.310 0.000 0.993 226 N HN 0.366 nan 8.380 nan 0.000 0.426 227 W N 1.925 123.041 121.300 -0.306 0.000 2.353 227 W HA -0.250 4.409 4.660 -0.001 0.000 0.319 227 W C 2.998 179.415 176.519 -0.170 0.000 1.207 227 W CA 2.921 60.115 57.345 -0.251 0.000 1.291 227 W CB -0.572 28.802 29.460 -0.144 0.000 1.159 227 W HN 0.181 nan 8.180 nan 0.000 0.478 228 Q N 0.219 120.226 119.800 0.344 0.000 2.181 228 Q HA -0.195 4.141 4.340 -0.006 0.000 0.205 228 Q C 1.860 177.902 176.000 0.071 0.000 0.980 228 Q CA 1.778 57.734 55.803 0.254 0.000 0.862 228 Q CB -1.103 27.740 28.738 0.175 0.000 0.905 228 Q HN 0.501 nan 8.270 nan 0.000 0.429 229 L N 0.195 121.407 121.223 -0.018 0.000 2.005 229 L HA -0.090 4.246 4.340 -0.006 0.000 0.207 229 L C 2.516 179.298 176.870 -0.147 0.000 1.072 229 L CA 1.763 56.569 54.840 -0.057 0.000 0.744 229 L CB -0.817 41.187 42.059 -0.092 0.000 0.895 229 L HN 0.397 nan 8.230 nan 0.000 0.433 230 V N 0.259 119.939 119.914 -0.389 0.000 2.515 230 V HA -0.170 3.946 4.120 -0.006 0.000 0.250 230 V C 2.804 178.684 176.094 -0.356 0.000 1.058 230 V CA 1.279 63.230 62.300 -0.581 0.000 1.064 230 V CB -0.840 30.397 31.823 -0.976 0.000 0.675 230 V HN 0.527 nan 8.190 nan 0.000 0.461 231 A N -0.149 122.463 122.820 -0.347 0.000 2.066 231 A HA 0.060 4.376 4.320 -0.006 0.000 0.218 231 A C 2.302 179.864 177.584 -0.037 0.000 1.157 231 A CA 1.527 53.422 52.037 -0.238 0.000 0.670 231 A CB -0.428 18.401 19.000 -0.284 0.000 0.804 231 A HN 0.539 nan 8.150 nan 0.000 0.453 232 A N -0.475 122.349 122.820 0.007 0.000 2.067 232 A HA 0.309 4.625 4.320 -0.006 0.000 0.217 232 A C 0.921 178.555 177.584 0.083 0.000 1.156 232 A CA 0.458 52.537 52.037 0.070 0.000 0.683 232 A CB -0.461 18.599 19.000 0.100 0.000 0.808 232 A HN 0.265 nan 8.150 nan 0.000 0.455 233 V N 1.431 121.375 119.914 0.049 0.000 2.479 233 V HA 0.071 4.187 4.120 -0.006 0.000 0.281 233 V C -1.337 174.706 176.094 -0.085 0.000 1.031 233 V CA -0.722 61.519 62.300 -0.099 0.000 1.038 233 V CB 0.874 32.622 31.823 -0.125 0.000 0.981 233 V HN 0.266 nan 8.190 nan 0.000 0.478 234 P HA -0.168 nan 4.420 nan 0.000 0.217 234 P C 1.745 178.944 177.300 -0.169 0.000 1.148 234 P CA 0.901 63.958 63.100 -0.072 0.000 0.828 234 P CB 0.169 31.869 31.700 -0.001 0.000 0.783 235 L N -1.967 119.037 121.223 -0.365 0.000 2.353 235 L HA -0.073 4.263 4.340 -0.006 0.000 0.220 235 L C 1.021 177.472 176.870 -0.699 0.000 1.133 235 L CA 1.883 56.369 54.840 -0.589 0.000 0.798 235 L CB -0.621 40.909 42.059 -0.882 0.000 0.922 235 L HN -0.004 nan 8.230 nan 0.000 0.445 236 F N -1.312 118.564 119.950 -0.124 0.000 2.682 236 F HA 0.168 4.697 4.527 0.003 0.000 0.308 236 F C 2.471 178.210 175.800 -0.103 0.000 1.093 236 F CA 0.509 58.444 58.000 -0.107 0.000 1.244 236 F CB -0.490 38.413 39.000 -0.161 0.000 1.052 236 F HN 0.051 nan 8.300 nan 0.000 0.573 237 Q N 1.490 121.307 119.800 0.028 0.000 2.030 237 Q HA -0.133 4.203 4.340 -0.006 0.000 0.204 237 Q C 1.825 177.840 176.000 0.025 0.000 0.986 237 Q CA 2.064 57.880 55.803 0.022 0.000 0.843 237 Q CB -1.282 27.462 28.738 0.010 0.000 0.904 237 Q HN 0.422 nan 8.270 nan 0.000 0.420 238 K N 0.100 120.508 120.400 0.014 0.000 3.277 238 K HA 0.684 5.000 4.320 -0.006 0.000 0.280 238 K C 0.114 176.731 176.600 0.029 0.000 1.182 238 K CA 0.645 56.944 56.287 0.019 0.000 1.219 238 K CB -1.488 31.016 32.500 0.008 0.000 1.373 238 K HN 1.377 nan 8.250 nan 0.000 0.392 239 L N -0.597 120.649 121.223 0.039 0.000 2.408 239 L HA 0.933 5.270 4.340 -0.006 0.000 0.268 239 L C 0.572 177.469 176.870 0.045 0.000 0.986 239 L CA -0.765 54.102 54.840 0.045 0.000 0.820 239 L CB 1.272 43.372 42.059 0.068 0.000 1.303 239 L HN 0.501 nan 8.230 nan 0.000 0.411 240 G N 1.593 110.425 108.800 0.055 0.000 2.503 240 G HA2 0.531 4.488 3.960 -0.006 0.000 0.257 240 G HA3 0.531 4.488 3.960 -0.006 0.000 0.257 240 G C -1.202 173.770 174.900 0.120 0.000 1.214 240 G CA -0.673 44.478 45.100 0.084 0.000 0.839 240 G HN 0.695 nan 8.290 nan 0.000 0.559 241 P HA -0.231 nan 4.420 nan 0.000 0.218 241 P C 2.082 179.542 177.300 0.267 0.000 1.152 241 P CA 2.148 65.461 63.100 0.356 0.000 0.857 241 P CB 0.216 32.081 31.700 0.276 0.000 0.787 242 A N -0.660 122.253 122.820 0.156 0.000 1.902 242 A HA -0.166 4.150 4.320 -0.006 0.000 0.217 242 A C 2.272 179.914 177.584 0.097 0.000 1.181 242 A CA 2.347 54.454 52.037 0.117 0.000 0.623 242 A CB -1.683 17.362 19.000 0.076 0.000 0.818 242 A HN 0.224 nan 8.150 nan 0.000 0.443 243 V N -2.705 117.249 119.914 0.066 0.000 2.599 243 V HA -0.001 4.115 4.120 -0.006 0.000 0.245 243 V C 2.229 178.309 176.094 -0.022 0.000 1.046 243 V CA 1.294 63.611 62.300 0.028 0.000 1.065 243 V CB -0.914 30.924 31.823 0.024 0.000 0.703 243 V HN 0.380 nan 8.190 nan 0.000 0.464 244 L N 0.251 121.425 121.223 -0.081 0.000 2.081 244 L HA -0.157 4.179 4.340 -0.006 0.000 0.212 244 L C 2.720 179.412 176.870 -0.297 0.000 1.080 244 L CA 1.687 56.332 54.840 -0.325 0.000 0.754 244 L CB -0.607 41.054 42.059 -0.663 0.000 0.893 244 L HN 0.268 nan 8.230 nan 0.000 0.433 245 V N 0.106 120.026 119.914 0.010 0.000 2.295 245 V HA -0.305 3.812 4.120 -0.006 0.000 0.246 245 V C 3.014 179.164 176.094 0.094 0.000 1.049 245 V CA 2.340 64.749 62.300 0.183 0.000 1.024 245 V CB -0.949 31.083 31.823 0.348 0.000 0.648 245 V HN 0.649 nan 8.190 nan 0.000 0.447 246 E N 0.080 120.312 120.200 0.053 0.000 2.106 246 E HA -0.202 4.144 4.350 -0.006 0.000 0.192 246 E C 1.956 178.547 176.600 -0.015 0.000 0.984 246 E CA 1.578 58.001 56.400 0.039 0.000 0.806 246 E CB -0.415 29.304 29.700 0.032 0.000 0.750 246 E HN 0.503 nan 8.360 nan 0.000 0.458 247 I N 1.041 121.561 120.570 -0.082 0.000 2.127 247 I HA -0.219 3.947 4.170 -0.006 0.000 0.241 247 I C 2.675 178.658 176.117 -0.224 0.000 1.075 247 I CA 1.172 62.382 61.300 -0.150 0.000 1.334 247 I CB -1.322 36.505 38.000 -0.289 0.000 1.040 247 I HN 0.222 nan 8.210 nan 0.000 0.405 248 V N 1.230 120.955 119.914 -0.315 0.000 2.332 248 V HA -0.332 3.784 4.120 -0.006 0.000 0.248 248 V C 3.253 179.202 176.094 -0.243 0.000 1.055 248 V CA 2.713 64.764 62.300 -0.415 0.000 1.038 248 V CB -1.362 30.063 31.823 -0.662 0.000 0.651 248 V HN 0.557 nan 8.190 nan 0.000 0.450 249 R N 0.034 120.505 120.500 -0.049 0.000 2.096 249 R HA 0.049 4.386 4.340 -0.006 0.000 0.235 249 R C 2.182 178.504 176.300 0.036 0.000 1.127 249 R CA 1.780 57.935 56.100 0.093 0.000 0.968 249 R CB -1.424 28.976 30.300 0.166 0.000 0.861 249 R HN 0.648 nan 8.270 nan 0.000 0.440 250 A N 0.249 123.071 122.820 0.004 0.000 2.206 250 A HA 0.351 4.667 4.320 -0.006 0.000 0.211 250 A C 1.013 178.615 177.584 0.030 0.000 1.158 250 A CA 0.021 52.072 52.037 0.024 0.000 0.761 250 A CB -0.201 18.821 19.000 0.036 0.000 0.801 250 A HN 0.466 nan 8.150 nan 0.000 0.473 251 L N 0.011 121.215 121.223 -0.031 0.000 2.417 251 L HA 0.491 4.827 4.340 -0.006 0.000 0.268 251 L C 0.868 177.752 176.870 0.023 0.000 1.158 251 L CA -0.406 54.414 54.840 -0.034 0.000 0.819 251 L CB 0.669 42.634 42.059 -0.156 0.000 1.112 251 L HN 0.405 nan 8.230 nan 0.000 0.458 252 R N 2.070 122.611 120.500 0.067 0.000 2.637 252 R HA 0.858 5.194 4.340 -0.006 0.000 0.291 252 R C -0.706 175.642 176.300 0.080 0.000 0.963 252 R CA -0.202 55.956 56.100 0.097 0.000 0.901 252 R CB 1.497 31.913 30.300 0.193 0.000 1.160 252 R HN 0.803 nan 8.270 nan 0.000 0.457 253 A N 0.460 123.325 122.820 0.074 0.000 2.317 253 A HA 0.940 5.257 4.320 -0.006 0.000 0.327 253 A C 0.264 177.898 177.584 0.084 0.000 1.178 253 A CA -0.046 52.034 52.037 0.072 0.000 0.817 253 A CB 0.885 19.916 19.000 0.052 0.000 1.189 253 A HN 1.868 nan 8.150 nan 0.000 0.489 254 R N 0.887 121.442 120.500 0.093 0.000 2.626 254 R HA 0.767 5.103 4.340 -0.006 0.000 0.274 254 R C -0.741 175.604 176.300 0.075 0.000 1.031 254 R CA -0.280 55.872 56.100 0.087 0.000 0.898 254 R CB 0.893 31.258 30.300 0.108 0.000 1.222 254 R HN 0.899 nan 8.270 nan 0.000 0.455 255 T N 1.547 116.135 114.554 0.056 0.000 2.779 255 T HA 0.602 4.948 4.350 -0.006 0.000 0.280 255 T C -0.524 174.195 174.700 0.031 0.000 0.987 255 T CA -0.590 61.536 62.100 0.043 0.000 0.966 255 T CB 1.431 70.321 68.868 0.036 0.000 0.933 255 T HN 0.501 nan 8.240 nan 0.000 0.442 256 V N 6.068 125.994 119.914 0.021 0.000 2.555 256 V HA 0.472 4.588 4.120 -0.006 0.000 0.302 256 V C -2.090 174.001 176.094 -0.005 0.000 1.038 256 V CA -2.293 60.009 62.300 0.004 0.000 0.887 256 V CB 1.770 33.585 31.823 -0.013 0.000 0.991 256 V HN 0.716 nan 8.190 nan 0.000 0.434 257 P HA 0.189 nan 4.420 nan 0.000 0.271 257 P C -0.367 176.920 177.300 -0.023 0.000 1.218 257 P CA -0.135 62.958 63.100 -0.011 0.000 0.780 257 P CB 0.788 32.482 31.700 -0.009 0.000 0.901 258 A N 2.033 124.839 122.820 -0.022 0.000 2.561 258 A HA 0.354 4.671 4.320 -0.006 0.000 0.251 258 A C 1.506 179.069 177.584 -0.035 0.000 1.062 258 A CA 1.055 53.074 52.037 -0.031 0.000 0.761 258 A CB -1.642 17.343 19.000 -0.026 0.000 0.986 258 A HN 0.897 nan 8.150 nan 0.000 0.510 259 G N 1.227 109.999 108.800 -0.047 0.000 2.307 259 G HA2 0.190 4.146 3.960 -0.006 0.000 0.210 259 G HA3 0.190 4.146 3.960 -0.006 0.000 0.210 259 G C 0.629 175.496 174.900 -0.055 0.000 1.005 259 G CA 0.234 45.305 45.100 -0.048 0.000 0.634 259 G HN 2.209 nan 8.290 nan 0.000 0.496 260 A N 0.786 123.574 122.820 -0.053 0.000 2.440 260 A HA 0.628 4.944 4.320 -0.006 0.000 0.251 260 A C 0.696 178.228 177.584 -0.086 0.000 1.089 260 A CA 0.371 52.374 52.037 -0.056 0.000 0.779 260 A CB 0.787 19.762 19.000 -0.042 0.000 1.022 260 A HN 1.165 nan 8.150 nan 0.000 0.492 261 V N 4.568 124.430 119.914 -0.088 0.000 2.470 261 V HA 0.010 4.126 4.120 -0.006 0.000 0.276 261 V C 1.082 177.082 176.094 -0.157 0.000 1.040 261 V CA 0.397 62.621 62.300 -0.125 0.000 1.008 261 V CB 0.410 32.173 31.823 -0.100 0.000 0.990 261 V HN 0.844 nan 8.190 nan 0.000 0.477 262 I N 4.295 124.721 120.570 -0.240 0.000 2.339 262 I HA 0.021 4.188 4.170 -0.006 0.000 0.245 262 I C 0.894 176.750 176.117 -0.435 0.000 1.096 262 I CA 1.111 62.216 61.300 -0.325 0.000 1.408 262 I CB 0.134 37.869 38.000 -0.443 0.000 1.092 262 I HN 0.821 nan 8.210 nan 0.000 0.423 263 C N -0.852 118.119 119.300 -0.549 0.000 2.985 263 C HA 0.876 5.332 4.460 -0.006 0.000 0.332 263 C C 0.006 174.693 174.990 -0.505 0.000 1.164 263 C CA -1.070 57.441 59.018 -0.846 0.000 1.347 263 C CB 0.420 26.986 27.740 -1.955 0.000 1.764 263 C HN 0.285 nan 8.230 nan 0.000 0.489 264 R N 2.297 122.676 120.500 -0.201 0.000 2.540 264 R HA 0.802 5.139 4.340 -0.006 0.000 0.287 264 R C -0.056 176.362 176.300 0.197 0.000 0.980 264 R CA -0.730 55.381 56.100 0.018 0.000 0.966 264 R CB 0.618 30.956 30.300 0.063 0.000 1.106 264 R HN 1.122 nan 8.270 nan 0.000 0.480 265 I N 2.161 122.805 120.570 0.123 0.000 2.752 265 I HA 0.259 4.426 4.170 -0.006 0.000 0.289 265 I C 1.431 177.644 176.117 0.159 0.000 1.197 265 I CA 2.359 63.750 61.300 0.153 0.000 1.432 265 I CB 0.165 38.211 38.000 0.075 0.000 1.359 265 I HN 1.144 nan 8.210 nan 0.000 0.571 266 G N 5.975 114.874 108.800 0.166 0.000 2.253 266 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.251 266 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.251 266 G C 0.593 175.557 174.900 0.107 0.000 0.998 266 G CA 0.303 45.465 45.100 0.104 0.000 0.621 266 G HN 0.642 nan 8.290 nan 0.000 0.524 267 E N 1.402 121.727 120.200 0.209 0.000 2.766 267 E HA 0.466 4.812 4.350 -0.006 0.000 0.261 267 E C -1.721 174.865 176.600 -0.023 0.000 1.427 267 E CA -0.055 56.465 56.400 0.200 0.000 1.085 267 E CB 0.457 30.441 29.700 0.473 0.000 1.074 267 E HN 0.353 nan 8.360 nan 0.000 0.651 268 P HA 0.234 nan 4.420 nan 0.000 0.297 268 P C -0.334 176.509 177.300 -0.762 0.000 1.342 268 P CA -0.017 62.913 63.100 -0.284 0.000 0.801 268 P CB 0.709 32.343 31.700 -0.110 0.000 0.920 269 G N 1.791 110.048 108.800 -0.904 0.000 2.508 269 G HA2 0.140 4.097 3.960 -0.006 0.000 0.301 269 G HA3 0.140 4.097 3.960 -0.006 0.000 0.301 269 G C 0.571 175.154 174.900 -0.529 0.000 0.965 269 G CA 0.183 44.559 45.100 -1.208 0.000 1.339 269 G HN 0.612 nan 8.290 nan 0.000 0.455 270 D N 2.224 122.433 120.400 -0.319 0.000 2.324 270 D HA 0.014 4.651 4.640 -0.006 0.000 0.212 270 D C 1.060 177.344 176.300 -0.026 0.000 0.984 270 D CA 0.431 54.399 54.000 -0.053 0.000 0.885 270 D CB 0.598 41.454 40.800 0.093 0.000 0.996 270 D HN 0.638 nan 8.370 nan 0.000 0.505 271 R N -0.582 119.904 120.500 -0.023 0.000 2.781 271 R HA 0.490 4.826 4.340 -0.006 0.000 0.269 271 R C -0.999 175.080 176.300 -0.368 0.000 1.025 271 R CA -0.898 55.041 56.100 -0.268 0.000 0.914 271 R CB 1.425 31.385 30.300 -0.566 0.000 1.236 271 R HN -0.093 nan 8.270 nan 0.000 0.465 272 M N 1.417 120.688 119.600 -0.548 0.000 2.537 272 M HA 0.530 5.006 4.480 -0.006 0.000 0.324 272 M C -1.683 174.032 176.300 -0.976 0.000 1.187 272 M CA -0.690 54.263 55.300 -0.578 0.000 0.993 272 M CB 1.485 33.827 32.600 -0.429 0.000 1.666 272 M HN 0.615 nan 8.290 nan 0.000 0.461 273 F N 2.460 121.929 119.950 -0.802 0.000 2.551 273 F HA 0.579 5.103 4.527 -0.004 0.000 0.316 273 F C -1.231 174.021 175.800 -0.914 0.000 1.089 273 F CA -0.442 57.027 58.000 -0.886 0.000 0.915 273 F CB 1.678 39.801 39.000 -1.462 0.000 1.186 273 F HN 0.360 nan 8.300 nan 0.000 0.456 274 F N 1.869 121.818 119.950 -0.000 0.000 2.518 274 F HA 0.573 5.095 4.527 -0.009 0.000 0.323 274 F C -0.507 175.363 175.800 0.117 0.000 1.129 274 F CA -1.268 56.780 58.000 0.080 0.000 0.920 274 F CB 1.554 40.561 39.000 0.012 0.000 1.160 274 F HN -0.013 nan 8.300 nan 0.000 0.440 275 V N 4.528 124.632 119.914 0.317 0.000 2.432 275 V HA 0.159 4.275 4.120 -0.006 0.000 0.271 275 V C 0.472 176.673 176.094 0.179 0.000 1.046 275 V CA -0.186 62.253 62.300 0.231 0.000 0.945 275 V CB 1.036 32.979 31.823 0.200 0.000 0.992 275 V HN 0.811 nan 8.190 nan 0.000 0.471 276 V N 3.738 123.732 119.914 0.134 0.000 2.484 276 V HA 0.199 4.315 4.120 -0.006 0.000 0.236 276 V C 0.637 176.775 176.094 0.073 0.000 1.062 276 V CA 0.789 63.145 62.300 0.094 0.000 1.081 276 V CB -0.015 31.852 31.823 0.073 0.000 0.751 276 V HN 0.896 nan 8.190 nan 0.000 0.484 277 E N -1.378 118.860 120.200 0.064 0.000 2.343 277 E HA 0.550 4.897 4.350 -0.006 0.000 0.270 277 E C -0.005 176.620 176.600 0.041 0.000 0.895 277 E CA 0.105 56.533 56.400 0.047 0.000 0.767 277 E CB 2.284 32.007 29.700 0.038 0.000 1.248 277 E HN 0.466 nan 8.360 nan 0.000 0.440 278 G N 1.317 110.134 108.800 0.028 0.000 2.632 278 G HA2 -0.112 3.844 3.960 -0.006 0.000 0.224 278 G HA3 -0.112 3.844 3.960 -0.006 0.000 0.224 278 G C -0.651 174.256 174.900 0.012 0.000 1.341 278 G CA -0.339 44.770 45.100 0.016 0.000 0.880 278 G HN 1.000 nan 8.290 nan 0.000 0.566 279 S N -1.557 114.139 115.700 -0.007 0.000 2.540 279 S HA 0.845 5.312 4.470 -0.006 0.000 0.275 279 S C -0.220 174.345 174.600 -0.057 0.000 1.123 279 S CA 0.195 58.379 58.200 -0.026 0.000 0.907 279 S CB 1.743 64.921 63.200 -0.036 0.000 1.081 279 S HN 2.304 nan 8.310 nan 0.000 0.476 280 V N -0.358 119.499 119.914 -0.095 0.000 3.096 280 V HA 0.934 5.050 4.120 -0.006 0.000 0.319 280 V C 0.111 176.079 176.094 -0.210 0.000 1.082 280 V CA -0.596 61.598 62.300 -0.175 0.000 1.022 280 V CB 1.438 33.091 31.823 -0.282 0.000 1.103 280 V HN 0.993 nan 8.190 nan 0.000 0.455 281 S N 0.651 116.211 115.700 -0.233 0.000 2.521 281 S HA 0.755 5.221 4.470 -0.006 0.000 0.295 281 S C -0.906 173.541 174.600 -0.255 0.000 1.098 281 S CA -0.501 57.573 58.200 -0.209 0.000 0.999 281 S CB 1.611 64.723 63.200 -0.146 0.000 1.034 281 S HN 0.843 nan 8.310 nan 0.000 0.483 282 V N 3.713 123.488 119.914 -0.231 0.000 2.435 282 V HA 0.579 4.696 4.120 -0.006 0.000 0.290 282 V C 0.648 176.653 176.094 -0.148 0.000 1.030 282 V CA -0.788 61.378 62.300 -0.224 0.000 0.881 282 V CB 1.337 33.021 31.823 -0.232 0.000 0.983 282 V HN 1.043 nan 8.190 nan 0.000 0.445 283 A N 3.859 126.603 122.820 -0.128 0.000 3.052 283 A HA 0.410 4.726 4.320 -0.006 0.000 0.266 283 A C 0.839 178.382 177.584 -0.068 0.000 1.855 283 A CA -0.015 51.968 52.037 -0.090 0.000 1.473 283 A CB -1.052 17.902 19.000 -0.077 0.000 1.038 283 A HN 0.914 nan 8.150 nan 0.000 0.619 284 T N -1.921 112.591 114.554 -0.070 0.000 2.929 284 T HA 0.523 4.869 4.350 -0.006 0.000 0.284 284 T C -1.736 172.936 174.700 -0.047 0.000 1.014 284 T CA -1.908 60.160 62.100 -0.054 0.000 1.051 284 T CB 1.411 70.245 68.868 -0.057 0.000 1.028 284 T HN 0.086 nan 8.240 nan 0.000 0.485 285 P HA -0.182 nan 4.420 nan 0.000 0.222 285 P C 0.169 177.449 177.300 -0.034 0.000 1.159 285 P CA 1.539 64.620 63.100 -0.032 0.000 0.920 285 P CB -0.238 31.447 31.700 -0.026 0.000 0.793 286 N N -1.365 117.314 118.700 -0.036 0.000 2.609 286 N HA 0.224 4.961 4.740 -0.006 0.000 0.234 286 N C -2.774 172.707 175.510 -0.048 0.000 1.001 286 N CA -2.637 50.390 53.050 -0.038 0.000 0.926 286 N CB -0.481 37.986 38.487 -0.032 0.000 1.130 286 N HN 0.065 nan 8.380 nan 0.000 0.510 287 P HA -0.096 nan 4.420 nan 0.000 0.263 287 P C -0.425 176.829 177.300 -0.076 0.000 1.168 287 P CA 0.049 63.106 63.100 -0.071 0.000 0.759 287 P CB 0.599 32.254 31.700 -0.074 0.000 0.782 288 V N 3.958 123.817 119.914 -0.092 0.000 2.394 288 V HA 0.232 4.349 4.120 -0.006 0.000 0.282 288 V C 0.566 176.585 176.094 -0.126 0.000 1.031 288 V CA -0.309 61.932 62.300 -0.097 0.000 0.881 288 V CB 1.193 32.959 31.823 -0.095 0.000 0.982 288 V HN 0.453 nan 8.190 nan 0.000 0.451 289 E N 3.734 123.867 120.200 -0.111 0.000 2.214 289 E HA 0.703 5.050 4.350 -0.006 0.000 0.274 289 E C -1.085 175.443 176.600 -0.121 0.000 0.977 289 E CA -0.422 55.904 56.400 -0.124 0.000 0.827 289 E CB 1.848 31.493 29.700 -0.091 0.000 1.130 289 E HN 0.536 nan 8.360 nan 0.000 0.394 290 L N 1.668 122.809 121.223 -0.138 0.000 2.333 290 L HA 0.687 5.024 4.340 -0.006 0.000 0.280 290 L C 0.526 177.372 176.870 -0.039 0.000 1.004 290 L CA -0.778 54.003 54.840 -0.098 0.000 0.820 290 L CB 1.830 43.811 42.059 -0.130 0.000 1.247 290 L HN 0.572 nan 8.230 nan 0.000 0.416 291 G N 2.158 110.953 108.800 -0.008 0.000 2.753 291 G HA2 0.629 4.586 3.960 -0.006 0.000 0.285 291 G HA3 0.629 4.586 3.960 -0.006 0.000 0.285 291 G C -2.816 172.119 174.900 0.058 0.000 1.344 291 G CA -1.681 43.431 45.100 0.019 0.000 1.050 291 G HN 0.297 nan 8.290 nan 0.000 0.532 292 P HA 0.171 nan 4.420 nan 0.000 0.261 292 P C 0.895 178.258 177.300 0.106 0.000 1.173 292 P CA 1.805 64.956 63.100 0.085 0.000 0.760 292 P CB 0.829 32.568 31.700 0.064 0.000 0.783 293 G N 1.552 110.441 108.800 0.149 0.000 2.217 293 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.246 293 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.246 293 G C 0.468 175.525 174.900 0.263 0.000 0.990 293 G CA 0.046 45.260 45.100 0.189 0.000 0.627 293 G HN 0.856 nan 8.290 nan 0.000 0.522 294 A N -0.038 122.904 122.820 0.204 0.000 2.332 294 A HA 0.839 5.155 4.320 -0.006 0.000 0.258 294 A C -0.062 177.697 177.584 0.292 0.000 1.087 294 A CA 0.566 52.694 52.037 0.151 0.000 0.802 294 A CB 0.253 19.283 19.000 0.050 0.000 1.042 294 A HN 1.692 nan 8.150 nan 0.000 0.489 295 F N -1.310 118.730 119.950 0.150 0.000 2.613 295 F HA 0.834 5.358 4.527 -0.005 0.000 0.310 295 F C -0.952 174.941 175.800 0.155 0.000 1.085 295 F CA -1.676 56.332 58.000 0.012 0.000 0.945 295 F CB 1.349 40.259 39.000 -0.149 0.000 1.298 295 F HN 0.660 nan 8.300 nan 0.000 0.455 296 F N -1.048 118.933 119.950 0.052 0.000 2.678 296 F HA 0.785 5.309 4.527 -0.006 0.000 0.308 296 F C 0.052 175.946 175.800 0.157 0.000 1.118 296 F CA -1.164 56.869 58.000 0.055 0.000 0.959 296 F CB 1.857 40.844 39.000 -0.022 0.000 1.305 296 F HN 1.238 nan 8.300 nan 0.000 0.443 297 G N 1.631 110.606 108.800 0.292 0.000 2.215 297 G HA2 -0.195 3.762 3.960 -0.006 0.000 0.198 297 G HA3 -0.195 3.762 3.960 -0.006 0.000 0.198 297 G C 0.020 174.963 174.900 0.071 0.000 1.047 297 G CA 0.142 45.412 45.100 0.283 0.000 0.747 297 G HN 0.818 nan 8.290 nan 0.000 0.495 298 E N 0.057 120.291 120.200 0.055 0.000 2.107 298 E HA 0.056 4.402 4.350 -0.006 0.000 0.191 298 E C 2.617 179.176 176.600 -0.068 0.000 0.982 298 E CA 1.381 57.754 56.400 -0.046 0.000 0.809 298 E CB -0.125 29.576 29.700 0.002 0.000 0.756 298 E HN 0.520 nan 8.360 nan 0.000 0.459 299 M N 0.134 119.725 119.600 -0.015 0.000 2.549 299 M HA 0.097 4.573 4.480 -0.006 0.000 0.260 299 M C 1.843 178.103 176.300 -0.067 0.000 1.076 299 M CA 0.877 56.157 55.300 -0.033 0.000 1.090 299 M CB -0.799 31.795 32.600 -0.011 0.000 1.418 299 M HN 0.133 nan 8.290 nan 0.000 0.486 300 A N -0.243 122.528 122.820 -0.081 0.000 2.235 300 A HA 0.125 4.442 4.320 -0.006 0.000 0.208 300 A C 2.124 179.646 177.584 -0.103 0.000 1.172 300 A CA 0.640 52.599 52.037 -0.130 0.000 0.786 300 A CB -0.338 18.580 19.000 -0.137 0.000 0.804 300 A HN 0.475 nan 8.150 nan 0.000 0.479 301 L N -1.478 119.677 121.223 -0.113 0.000 2.515 301 L HA 0.091 4.427 4.340 -0.006 0.000 0.202 301 L C 2.828 179.713 176.870 0.025 0.000 1.056 301 L CA 0.844 55.625 54.840 -0.098 0.000 0.847 301 L CB -0.501 41.311 42.059 -0.412 0.000 1.131 301 L HN 0.304 nan 8.230 nan 0.000 0.484 302 I N -0.302 120.256 120.570 -0.020 0.000 2.454 302 I HA -0.130 4.036 4.170 -0.006 0.000 0.254 302 I C 1.761 177.893 176.117 0.025 0.000 1.156 302 I CA 1.843 63.165 61.300 0.036 0.000 1.433 302 I CB -0.808 37.188 38.000 -0.006 0.000 1.082 302 I HN 0.476 nan 8.210 nan 0.000 0.432 303 S N -1.745 113.951 115.700 -0.007 0.000 3.952 303 S HA 0.762 5.229 4.470 -0.006 0.000 0.293 303 S C 0.440 175.014 174.600 -0.042 0.000 1.090 303 S CA 0.233 58.422 58.200 -0.018 0.000 1.264 303 S CB 0.924 64.109 63.200 -0.027 0.000 1.393 303 S HN 1.772 nan 8.310 nan 0.000 0.757 304 G N 0.592 109.352 108.800 -0.068 0.000 4.101 304 G HA2 0.509 4.465 3.960 -0.006 0.000 0.262 304 G HA3 0.509 4.465 3.960 -0.006 0.000 0.262 304 G C -1.298 173.519 174.900 -0.137 0.000 1.181 304 G CA -0.376 44.659 45.100 -0.109 0.000 0.640 304 G HN 0.485 nan 8.290 nan 0.000 0.467 305 E N 1.411 121.514 120.200 -0.162 0.000 2.207 305 E HA 0.462 4.808 4.350 -0.006 0.000 0.270 305 E C -2.235 174.228 176.600 -0.228 0.000 0.927 305 E CA -2.100 54.212 56.400 -0.147 0.000 0.799 305 E CB 2.343 31.992 29.700 -0.085 0.000 1.172 305 E HN 0.118 nan 8.360 nan 0.000 0.404 306 P HA -0.177 nan 4.420 nan 0.000 0.261 306 P C -0.625 176.637 177.300 -0.064 0.000 1.158 306 P CA 0.508 63.531 63.100 -0.129 0.000 0.758 306 P CB 0.312 31.996 31.700 -0.026 0.000 0.763 307 W N 2.335 123.659 121.300 0.041 0.000 2.347 307 W HA -0.014 4.644 4.660 -0.003 0.000 0.333 307 W C 1.655 178.189 176.519 0.025 0.000 1.383 307 W CA 0.415 57.789 57.345 0.048 0.000 1.283 307 W CB -0.527 28.972 29.460 0.065 0.000 1.253 307 W HN 0.460 nan 8.180 nan 0.000 0.563 308 S N 2.270 118.108 115.700 0.230 0.000 2.522 308 S HA 0.324 4.791 4.470 -0.006 0.000 0.227 308 S C 0.501 175.154 174.600 0.089 0.000 0.986 308 S CA 0.492 58.764 58.200 0.120 0.000 0.929 308 S CB 0.259 63.507 63.200 0.081 0.000 0.769 308 S HN 0.444 nan 8.310 nan 0.000 0.529 309 A N 0.338 123.216 122.820 0.097 0.000 2.594 309 A HA 0.634 4.950 4.320 -0.006 0.000 0.295 309 A C -0.476 177.099 177.584 -0.015 0.000 1.071 309 A CA -0.766 51.285 52.037 0.022 0.000 0.685 309 A CB 0.725 19.711 19.000 -0.023 0.000 1.285 309 A HN 0.146 nan 8.150 nan 0.000 0.405 310 T N 1.410 115.931 114.554 -0.056 0.000 2.814 310 T HA 0.472 4.819 4.350 -0.006 0.000 0.297 310 T C -0.136 174.446 174.700 -0.197 0.000 0.956 310 T CA 0.015 62.047 62.100 -0.114 0.000 1.123 310 T CB 0.491 69.309 68.868 -0.082 0.000 0.902 310 T HN 0.589 nan 8.240 nan 0.000 0.528 311 V N 4.120 123.858 119.914 -0.293 0.000 2.417 311 V HA 0.660 4.776 4.120 -0.006 0.000 0.291 311 V C 0.205 176.107 176.094 -0.321 0.000 1.024 311 V CA -0.737 61.335 62.300 -0.380 0.000 0.861 311 V CB 1.490 32.958 31.823 -0.592 0.000 0.985 311 V HN 1.085 nan 8.190 nan 0.000 0.436 312 S N 3.401 118.942 115.700 -0.265 0.000 2.667 312 S HA 0.900 5.366 4.470 -0.006 0.000 0.292 312 S C -0.314 174.179 174.600 -0.179 0.000 1.126 312 S CA -0.507 57.574 58.200 -0.199 0.000 0.881 312 S CB 2.048 65.161 63.200 -0.145 0.000 1.132 312 S HN 1.246 nan 8.310 nan 0.000 0.492 313 A N 0.445 123.186 122.820 -0.131 0.000 2.354 313 A HA 0.704 5.021 4.320 -0.006 0.000 0.281 313 A C 1.160 178.694 177.584 -0.084 0.000 1.174 313 A CA -0.200 51.777 52.037 -0.100 0.000 0.828 313 A CB -0.279 18.680 19.000 -0.070 0.000 1.099 313 A HN 1.439 nan 8.150 nan 0.000 0.516 314 A N 2.739 125.510 122.820 -0.083 0.000 1.874 314 A HA 0.274 4.591 4.320 -0.006 0.000 0.214 314 A C 1.543 179.099 177.584 -0.048 0.000 1.189 314 A CA 1.903 53.899 52.037 -0.068 0.000 0.615 314 A CB -0.522 18.435 19.000 -0.073 0.000 0.830 314 A HN 1.102 nan 8.150 nan 0.000 0.443 315 T N -4.276 110.254 114.554 -0.040 0.000 2.718 315 T HA 0.483 4.830 4.350 -0.006 0.000 0.267 315 T C -0.115 174.572 174.700 -0.021 0.000 0.957 315 T CA -0.245 61.840 62.100 -0.026 0.000 1.025 315 T CB 0.566 69.423 68.868 -0.017 0.000 1.355 315 T HN -0.032 nan 8.240 nan 0.000 0.572 316 T N 1.778 116.325 114.554 -0.011 0.000 2.799 316 T HA 0.497 4.844 4.350 -0.006 0.000 0.296 316 T C -0.259 174.443 174.700 0.003 0.000 0.947 316 T CA -0.402 61.696 62.100 -0.004 0.000 1.141 316 T CB -0.059 68.810 68.868 0.001 0.000 0.891 316 T HN 0.551 nan 8.240 nan 0.000 0.533 317 V N 3.112 123.029 119.914 0.006 0.000 2.495 317 V HA 0.512 4.629 4.120 -0.006 0.000 0.298 317 V C 0.311 176.428 176.094 0.037 0.000 1.031 317 V CA -0.986 61.326 62.300 0.020 0.000 0.871 317 V CB 1.858 33.690 31.823 0.015 0.000 0.988 317 V HN 0.838 nan 8.190 nan 0.000 0.432 318 S N 5.419 121.148 115.700 0.050 0.000 2.475 318 S HA 0.766 5.232 4.470 -0.006 0.000 0.281 318 S C -0.711 173.943 174.600 0.090 0.000 1.198 318 S CA -0.401 57.836 58.200 0.062 0.000 1.063 318 S CB 0.056 63.288 63.200 0.053 0.000 0.972 318 S HN 0.564 nan 8.310 nan 0.000 0.486 319 L N 4.697 125.984 121.223 0.107 0.000 2.354 319 L HA 0.644 4.980 4.340 -0.006 0.000 0.264 319 L C -0.811 176.153 176.870 0.156 0.000 1.008 319 L CA -0.940 53.995 54.840 0.158 0.000 0.819 319 L CB 1.811 43.985 42.059 0.192 0.000 1.339 319 L HN 0.477 nan 8.230 nan 0.000 0.420 320 L N 0.886 122.229 121.223 0.200 0.000 2.334 320 L HA 0.638 4.974 4.340 -0.006 0.000 0.273 320 L C -0.238 176.756 176.870 0.206 0.000 1.013 320 L CA -0.361 54.577 54.840 0.165 0.000 0.816 320 L CB 1.984 44.089 42.059 0.077 0.000 1.278 320 L HN 0.525 nan 8.230 nan 0.000 0.431 321 S N 2.190 117.917 115.700 0.046 0.000 2.547 321 S HA 0.677 5.143 4.470 -0.006 0.000 0.281 321 S C -1.459 173.013 174.600 -0.214 0.000 1.118 321 S CA -0.498 57.556 58.200 -0.243 0.000 0.947 321 S CB 1.593 64.556 63.200 -0.396 0.000 1.053 321 S HN 0.417 nan 8.310 nan 0.000 0.482 322 L N 6.128 127.183 121.223 -0.281 0.000 2.316 322 L HA 0.537 4.873 4.340 -0.006 0.000 0.280 322 L C -0.652 176.072 176.870 -0.242 0.000 1.006 322 L CA -0.194 54.565 54.840 -0.134 0.000 0.836 322 L CB 0.986 43.063 42.059 0.031 0.000 1.221 322 L HN 0.755 nan 8.230 nan 0.000 0.418 323 H N 2.797 121.839 119.070 -0.048 0.000 2.610 323 H HA 0.084 4.636 4.556 -0.007 0.000 0.336 323 H C 0.854 176.200 175.328 0.031 0.000 1.087 323 H CA 0.210 56.241 56.048 -0.027 0.000 1.405 323 H CB 1.563 31.322 29.762 -0.005 0.000 1.460 323 H HN 0.755 nan 8.280 nan 0.000 0.538 324 S N 2.785 118.555 115.700 0.117 0.000 2.440 324 S HA -0.196 4.271 4.470 -0.006 0.000 0.240 324 S C 2.132 176.825 174.600 0.155 0.000 1.014 324 S CA 1.104 59.383 58.200 0.132 0.000 0.980 324 S CB -0.097 63.142 63.200 0.066 0.000 0.775 324 S HN 0.746 nan 8.310 nan 0.000 0.499 325 A N 1.460 124.358 122.820 0.131 0.000 1.851 325 A HA -0.152 4.165 4.320 -0.006 0.000 0.216 325 A C 1.789 179.428 177.584 0.092 0.000 1.195 325 A CA 2.133 54.223 52.037 0.088 0.000 0.622 325 A CB -1.147 17.887 19.000 0.057 0.000 0.831 325 A HN 0.587 nan 8.150 nan 0.000 0.444 326 D N -1.328 119.146 120.400 0.122 0.000 2.117 326 D HA -0.104 4.532 4.640 -0.006 0.000 0.198 326 D C 1.577 177.957 176.300 0.132 0.000 0.982 326 D CA 1.312 55.377 54.000 0.107 0.000 0.828 326 D CB -0.343 40.527 40.800 0.117 0.000 0.967 326 D HN 0.445 nan 8.370 nan 0.000 0.464 327 F N 1.618 121.592 119.950 0.041 0.000 2.102 327 F HA -0.223 4.294 4.527 -0.016 0.000 0.298 327 F C 2.725 178.544 175.800 0.031 0.000 1.105 327 F CA 2.312 60.339 58.000 0.046 0.000 1.239 327 F CB -0.874 38.162 39.000 0.059 0.000 0.991 327 F HN 0.027 nan 8.300 nan 0.000 0.474 328 Q N 0.266 120.044 119.800 -0.036 0.000 2.084 328 Q HA -0.123 4.213 4.340 -0.006 0.000 0.202 328 Q C 2.293 178.214 176.000 -0.132 0.000 0.978 328 Q CA 2.828 58.551 55.803 -0.134 0.000 0.844 328 Q CB -1.715 27.019 28.738 -0.008 0.000 0.898 328 Q HN 0.601 nan 8.270 nan 0.000 0.426 329 M N 0.005 119.569 119.600 -0.060 0.000 2.740 329 M HA 0.645 5.121 4.480 -0.006 0.000 0.230 329 M C 1.970 178.232 176.300 -0.064 0.000 1.100 329 M CA 1.581 56.853 55.300 -0.047 0.000 1.047 329 M CB -1.344 31.249 32.600 -0.011 0.000 1.652 329 M HN 1.229 nan 8.290 nan 0.000 0.528 330 L N -3.953 117.195 121.223 -0.124 0.000 3.174 330 L HA 0.329 4.665 4.340 -0.006 0.000 0.283 330 L C 1.999 178.759 176.870 -0.183 0.000 1.187 330 L CA 0.862 55.631 54.840 -0.118 0.000 1.018 330 L CB -1.223 40.795 42.059 -0.070 0.000 1.433 330 L HN 0.629 nan 8.230 nan 0.000 0.593 331 C N 0.187 119.321 119.300 -0.277 0.000 2.594 331 C HA 0.083 4.540 4.460 -0.006 0.000 0.265 331 C C 3.146 178.049 174.990 -0.145 0.000 1.351 331 C CA 1.263 60.123 59.018 -0.262 0.000 1.744 331 C CB -0.737 26.779 27.740 -0.373 0.000 1.890 331 C HN 0.857 nan 8.230 nan 0.000 0.551 332 S N 0.630 116.262 115.700 -0.114 0.000 2.377 332 S HA -0.094 4.373 4.470 -0.006 0.000 0.223 332 S C 1.754 176.322 174.600 -0.054 0.000 1.030 332 S CA 1.577 59.734 58.200 -0.072 0.000 0.970 332 S CB -0.545 62.621 63.200 -0.057 0.000 0.830 332 S HN 0.521 nan 8.310 nan 0.000 0.473 333 S N 0.965 116.633 115.700 -0.053 0.000 2.383 333 S HA 0.134 4.600 4.470 -0.006 0.000 0.227 333 S C 1.011 175.593 174.600 -0.031 0.000 1.026 333 S CA 1.007 59.187 58.200 -0.034 0.000 0.981 333 S CB -0.177 63.006 63.200 -0.027 0.000 0.818 333 S HN 0.529 nan 8.310 nan 0.000 0.472 334 S N 1.632 117.305 115.700 -0.045 0.000 2.381 334 S HA 0.375 4.841 4.470 -0.006 0.000 0.193 334 S C -3.125 171.444 174.600 -0.051 0.000 1.287 334 S CA -1.351 56.829 58.200 -0.034 0.000 1.199 334 S CB 0.579 63.769 63.200 -0.017 0.000 1.214 334 S HN -0.055 nan 8.310 nan 0.000 0.444 335 P HA 0.362 nan 4.420 nan 0.000 0.268 335 P C 0.364 177.642 177.300 -0.035 0.000 1.485 335 P CA 0.307 63.374 63.100 -0.055 0.000 1.102 335 P CB 0.714 32.387 31.700 -0.045 0.000 1.501 336 E N 2.595 122.775 120.200 -0.034 0.000 2.541 336 E HA 0.152 4.499 4.350 -0.006 0.000 0.219 336 E C 0.735 177.330 176.600 -0.008 0.000 0.922 336 E CA -0.031 56.362 56.400 -0.012 0.000 1.095 336 E CB -0.610 29.091 29.700 0.003 0.000 1.112 336 E HN 0.524 nan 8.360 nan 0.000 0.516 337 I N 0.000 120.562 120.570 -0.013 0.000 2.984 337 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 337 I CA 0.000 61.306 61.300 0.011 0.000 1.566 337 I CB 0.000 38.036 38.000 0.061 0.000 1.214 337 I HN 0.000 nan 8.210 nan 0.000 0.494