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 1u2b_1_A DATA FIRST_RESID 261 DATA SEQUENCE TFFNPDREGW LLKLGGGRVK TWKRRWFILT DNCLYYFEYT TDKEPRGIIP DATA SEQUENCE LENLSIREVE DPRKPNCFEL YNPSHKGQVI KACKTEADGR VVEGNHVVYR DATA SEQUENCE ISAPSPEEKE EWMKSIKASI SRDPFYDM 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 261 T HA 0.000 nan 4.350 nan 0.000 0.228 261 T C 0.000 174.387 174.700 -0.522 0.000 1.109 261 T CA 0.000 61.745 62.100 -0.592 0.000 1.349 261 T CB 0.000 68.295 68.868 -0.955 0.000 0.612 262 F N 2.021 121.918 119.950 -0.088 0.000 2.732 262 F HA 0.517 5.045 4.527 0.001 0.000 0.303 262 F C 1.287 177.070 175.800 -0.027 0.000 1.110 262 F CA -0.666 57.296 58.000 -0.064 0.000 1.355 262 F CB -0.201 38.761 39.000 -0.064 0.000 1.081 262 F HN 0.264 nan 8.300 nan 0.000 0.565 263 F N 0.051 120.037 119.950 0.060 0.000 2.418 263 F HA 0.388 4.916 4.527 0.002 0.000 0.341 263 F C 1.065 176.887 175.800 0.038 0.000 1.120 263 F CA -1.159 56.867 58.000 0.043 0.000 1.232 263 F CB -0.262 38.744 39.000 0.009 0.000 1.175 263 F HN 0.255 nan 8.300 nan 0.000 0.569 264 N N 0.242 118.963 118.700 0.035 0.000 2.714 264 N HA -0.119 4.623 4.740 0.002 0.000 0.253 264 N C -2.618 172.915 175.510 0.038 0.000 1.024 264 N CA 0.922 53.988 53.050 0.026 0.000 0.726 264 N CB -1.740 36.755 38.487 0.014 0.000 0.908 264 N HN 0.723 nan 8.380 nan 0.000 0.542 265 P HA 0.179 nan 4.420 nan 0.000 0.274 265 P C 0.259 177.569 177.300 0.015 0.000 1.237 265 P CA -0.134 63.005 63.100 0.066 0.000 0.793 265 P CB 1.077 32.828 31.700 0.085 0.000 0.977 266 D N 0.299 120.703 120.400 0.007 0.000 2.305 266 D HA 0.024 4.666 4.640 0.002 0.000 0.206 266 D C 0.968 177.183 176.300 -0.142 0.000 0.974 266 D CA 1.052 55.022 54.000 -0.050 0.000 0.871 266 D CB 0.789 41.570 40.800 -0.032 0.000 0.947 266 D HN 0.399 nan 8.370 nan 0.000 0.516 267 R N 0.011 120.408 120.500 -0.172 0.000 2.664 267 R HA 0.185 4.526 4.340 0.002 0.000 0.260 267 R C -1.715 174.423 176.300 -0.270 0.000 1.062 267 R CA -0.419 55.453 56.100 -0.380 0.000 0.902 267 R CB 1.690 31.482 30.300 -0.848 0.000 1.258 267 R HN -0.206 nan 8.270 nan 0.000 0.465 268 E N 0.965 120.993 120.200 -0.286 0.000 2.367 268 E HA 0.724 5.075 4.350 0.002 0.000 0.273 268 E C -0.903 175.453 176.600 -0.407 0.000 0.903 268 E CA -1.130 55.096 56.400 -0.290 0.000 0.764 268 E CB 2.563 32.143 29.700 -0.200 0.000 1.252 268 E HN 0.809 nan 8.360 nan 0.000 0.446 269 G N 0.680 109.001 108.800 -0.798 0.000 2.325 269 G HA2 0.204 4.165 3.960 0.002 0.000 0.297 269 G HA3 0.204 4.165 3.960 0.002 0.000 0.297 269 G C -2.055 172.605 174.900 -0.400 0.000 1.448 269 G CA -1.141 43.615 45.100 -0.573 0.000 0.838 269 G HN 0.361 nan 8.290 nan 0.000 0.579 270 W N 0.075 121.479 121.300 0.173 0.000 2.238 270 W HA 0.659 5.320 4.660 0.002 0.000 0.321 270 W C 0.479 177.051 176.519 0.089 0.000 1.293 270 W CA -0.319 57.195 57.345 0.281 0.000 1.204 270 W CB 0.946 30.612 29.460 0.344 0.000 1.167 270 W HN 0.316 nan 8.180 nan 0.000 0.553 271 L N 3.623 125.034 121.223 0.312 0.000 2.376 271 L HA 0.528 4.869 4.340 0.002 0.000 0.258 271 L C -0.499 176.462 176.870 0.153 0.000 1.013 271 L CA -1.310 53.513 54.840 -0.028 0.000 0.822 271 L CB 1.569 43.211 42.059 -0.695 0.000 1.388 271 L HN 0.164 nan 8.230 nan 0.000 0.413 272 L N 1.954 123.213 121.223 0.060 0.000 2.307 272 L HA 0.534 4.876 4.340 0.002 0.000 0.282 272 L C -0.281 176.745 176.870 0.259 0.000 1.051 272 L CA -0.439 54.522 54.840 0.202 0.000 0.804 272 L CB 1.423 43.569 42.059 0.145 0.000 1.197 272 L HN 0.508 nan 8.230 nan 0.000 0.431 273 K N 3.086 123.657 120.400 0.284 0.000 2.345 273 K HA 0.459 4.781 4.320 0.002 0.000 0.255 273 K C -1.369 175.193 176.600 -0.062 0.000 0.934 273 K CA -0.850 55.496 56.287 0.100 0.000 0.801 273 K CB 2.029 34.541 32.500 0.021 0.000 1.137 273 K HN 0.369 nan 8.250 nan 0.000 0.424 274 L N 3.579 124.536 121.223 -0.443 0.000 2.290 274 L HA 0.434 4.775 4.340 0.002 0.000 0.284 274 L C 0.051 176.741 176.870 -0.301 0.000 1.078 274 L CA 0.405 54.732 54.840 -0.856 0.000 0.815 274 L CB 1.074 42.342 42.059 -1.318 0.000 1.162 274 L HN 0.747 nan 8.230 nan 0.000 0.435 275 G N 3.082 111.735 108.800 -0.244 0.000 2.390 275 G HA2 0.398 4.359 3.960 0.002 0.000 0.270 275 G HA3 0.398 4.359 3.960 0.002 0.000 0.270 275 G C 0.749 175.579 174.900 -0.117 0.000 1.211 275 G CA -0.087 44.993 45.100 -0.033 0.000 0.842 275 G HN 0.986 nan 8.290 nan 0.000 0.519 276 G N 1.064 109.870 108.800 0.011 0.000 2.848 276 G HA2 0.343 4.304 3.960 0.002 0.000 0.208 276 G HA3 0.343 4.304 3.960 0.002 0.000 0.208 276 G C 0.888 175.611 174.900 -0.294 0.000 1.152 276 G CA 0.678 45.377 45.100 -0.668 0.000 0.789 276 G HN 0.898 nan 8.290 nan 0.000 0.531 277 G N -0.198 108.525 108.800 -0.129 0.000 2.574 277 G HA2 0.364 4.325 3.960 0.002 0.000 0.248 277 G HA3 0.364 4.325 3.960 0.002 0.000 0.248 277 G C 1.042 175.884 174.900 -0.096 0.000 1.422 277 G CA -0.152 44.898 45.100 -0.083 0.000 1.051 277 G HN 0.128 nan 8.290 nan 0.000 0.560 278 R N -1.423 119.039 120.500 -0.063 0.000 2.073 278 R HA -0.026 4.315 4.340 0.002 0.000 0.234 278 R C 0.711 176.974 176.300 -0.062 0.000 1.134 278 R CA 1.127 57.191 56.100 -0.059 0.000 0.952 278 R CB -0.780 29.497 30.300 -0.039 0.000 0.850 278 R HN 0.193 nan 8.270 nan 0.000 0.433 279 V N 2.564 122.446 119.914 -0.053 0.000 2.350 279 V HA 0.307 4.428 4.120 0.002 0.000 0.276 279 V C -0.404 175.645 176.094 -0.075 0.000 1.028 279 V CA -0.711 61.559 62.300 -0.050 0.000 0.860 279 V CB 1.432 33.238 31.823 -0.028 0.000 0.990 279 V HN 0.187 nan 8.190 nan 0.000 0.453 280 K N 3.736 124.085 120.400 -0.085 0.000 2.240 280 K HA 0.612 4.934 4.320 0.002 0.000 0.271 280 K C 0.030 176.547 176.600 -0.139 0.000 1.018 280 K CA -0.366 55.835 56.287 -0.142 0.000 0.874 280 K CB 1.690 34.067 32.500 -0.205 0.000 1.098 280 K HN 0.848 nan 8.250 nan 0.000 0.458 281 T N -1.118 113.355 114.554 -0.135 0.000 2.907 281 T HA 0.463 4.814 4.350 0.002 0.000 0.292 281 T C -0.751 173.879 174.700 -0.117 0.000 1.043 281 T CA -0.931 61.130 62.100 -0.065 0.000 1.003 281 T CB 0.744 69.623 68.868 0.018 0.000 1.084 281 T HN 0.428 nan 8.240 nan 0.000 0.483 282 W N 1.362 122.664 121.300 0.003 0.000 2.315 282 W HA 0.609 5.270 4.660 0.002 0.000 0.316 282 W C 0.495 177.023 176.519 0.015 0.000 1.211 282 W CA -0.521 56.825 57.345 0.003 0.000 1.201 282 W CB 1.032 30.486 29.460 -0.010 0.000 1.184 282 W HN 0.541 nan 8.180 nan 0.000 0.544 283 K N 2.223 122.775 120.400 0.254 0.000 2.422 283 K HA 0.425 4.746 4.320 0.002 0.000 0.251 283 K C -0.715 176.013 176.600 0.214 0.000 0.933 283 K CA -1.329 55.066 56.287 0.180 0.000 0.798 283 K CB 2.448 35.016 32.500 0.113 0.000 1.238 283 K HN 0.314 nan 8.250 nan 0.000 0.428 284 R N 2.885 123.503 120.500 0.196 0.000 2.221 284 R HA 0.259 4.600 4.340 0.002 0.000 0.327 284 R C -0.657 175.888 176.300 0.408 0.000 1.033 284 R CA -0.363 55.895 56.100 0.263 0.000 0.887 284 R CB 0.527 30.898 30.300 0.119 0.000 1.057 284 R HN 0.476 nan 8.270 nan 0.000 0.455 285 R N 3.712 124.550 120.500 0.565 0.000 2.771 285 R HA 0.200 4.541 4.340 0.002 0.000 0.274 285 R C -1.167 175.503 176.300 0.618 0.000 0.987 285 R CA -0.671 55.746 56.100 0.529 0.000 0.908 285 R CB 1.408 31.827 30.300 0.199 0.000 1.213 285 R HN 0.704 nan 8.270 nan 0.000 0.468 286 W N 4.136 125.462 121.300 0.042 0.000 2.331 286 W HA 0.350 5.012 4.660 0.002 0.000 0.306 286 W C -1.430 175.121 176.519 0.054 0.000 1.162 286 W CA -0.343 56.835 57.345 -0.280 0.000 1.232 286 W CB 0.501 29.559 29.460 -0.670 0.000 1.235 286 W HN 0.359 nan 8.180 nan 0.000 0.479 287 F N 5.904 125.590 119.950 -0.440 0.000 2.450 287 F HA 0.501 5.030 4.527 0.003 0.000 0.332 287 F C 0.261 175.962 175.800 -0.165 0.000 1.093 287 F CA -0.687 57.223 58.000 -0.150 0.000 1.003 287 F CB 1.407 40.262 39.000 -0.242 0.000 1.151 287 F HN 0.026 nan 8.300 nan 0.000 0.474 288 I N 4.559 125.304 120.570 0.292 0.000 2.447 288 I HA 0.247 4.419 4.170 0.002 0.000 0.287 288 I C -1.300 175.082 176.117 0.442 0.000 1.023 288 I CA -0.969 60.508 61.300 0.294 0.000 1.083 288 I CB 1.930 40.085 38.000 0.258 0.000 1.245 288 I HN 0.277 nan 8.210 nan 0.000 0.434 289 L N 6.881 128.334 121.223 0.384 0.000 2.260 289 L HA 0.625 4.966 4.340 0.002 0.000 0.289 289 L C -0.219 176.799 176.870 0.246 0.000 1.057 289 L CA 0.798 55.839 54.840 0.333 0.000 0.811 289 L CB 1.012 43.234 42.059 0.272 0.000 1.184 289 L HN 0.700 nan 8.230 nan 0.000 0.429 290 T N 2.555 117.284 114.554 0.291 0.000 2.957 290 T HA 0.336 4.688 4.350 0.002 0.000 0.336 290 T C -0.941 173.894 174.700 0.224 0.000 1.462 290 T CA -0.382 61.852 62.100 0.225 0.000 1.073 290 T CB 0.764 69.770 68.868 0.231 0.000 1.319 290 T HN 0.644 nan 8.240 nan 0.000 0.485 291 D N 2.530 123.014 120.400 0.140 0.000 2.751 291 D HA -0.172 4.469 4.640 0.002 0.000 0.233 291 D C 0.547 176.919 176.300 0.120 0.000 1.149 291 D CA 1.668 55.742 54.000 0.124 0.000 0.682 291 D CB -1.317 39.567 40.800 0.141 0.000 1.068 291 D HN 0.869 nan 8.370 nan 0.000 0.429 292 N N -1.675 117.086 118.700 0.101 0.000 2.725 292 N HA -0.236 4.505 4.740 0.002 0.000 0.249 292 N C -1.255 174.298 175.510 0.072 0.000 1.103 292 N CA 1.354 54.449 53.050 0.074 0.000 0.707 292 N CB -1.181 37.341 38.487 0.058 0.000 1.043 292 N HN 0.566 nan 8.380 nan 0.000 0.553 293 C N -0.216 119.147 119.300 0.105 0.000 2.712 293 C HA 0.608 5.069 4.460 0.002 0.000 0.308 293 C C 0.326 175.384 174.990 0.114 0.000 1.201 293 C CA -1.169 57.865 59.018 0.027 0.000 1.554 293 C CB 1.680 29.340 27.740 -0.134 0.000 2.117 293 C HN 0.298 nan 8.230 nan 0.000 0.480 294 L N 2.802 124.063 121.223 0.063 0.000 2.259 294 L HA 0.383 4.724 4.340 0.002 0.000 0.288 294 L C -0.951 175.963 176.870 0.074 0.000 1.051 294 L CA -0.158 54.812 54.840 0.218 0.000 0.824 294 L CB 0.059 42.287 42.059 0.281 0.000 1.206 294 L HN 0.637 nan 8.230 nan 0.000 0.429 295 Y N 3.004 123.387 120.300 0.139 0.000 2.310 295 Y HA 0.417 4.968 4.550 0.002 0.000 0.326 295 Y C -0.067 175.686 175.900 -0.244 0.000 1.151 295 Y CA -0.368 57.682 58.100 -0.084 0.000 1.195 295 Y CB 1.188 39.678 38.460 0.051 0.000 1.210 295 Y HN 0.400 nan 8.280 nan 0.000 0.483 296 Y N -0.102 119.883 120.300 -0.524 0.000 2.512 296 Y HA 0.824 5.376 4.550 0.003 0.000 0.348 296 Y C -2.032 173.486 175.900 -0.637 0.000 0.990 296 Y CA -2.252 55.403 58.100 -0.743 0.000 1.033 296 Y CB 1.208 38.797 38.460 -1.451 0.000 1.259 296 Y HN 0.338 nan 8.280 nan 0.000 0.461 297 F N 1.001 120.880 119.950 -0.118 0.000 2.563 297 F HA 0.405 4.932 4.527 0.001 0.000 0.316 297 F C 1.226 177.026 175.800 -0.001 0.000 1.076 297 F CA -1.128 56.831 58.000 -0.070 0.000 0.921 297 F CB 2.383 41.367 39.000 -0.027 0.000 1.209 297 F HN 0.809 nan 8.300 nan 0.000 0.462 298 E N 1.626 121.870 120.200 0.074 0.000 2.051 298 E HA -0.119 4.232 4.350 0.002 0.000 0.192 298 E C -0.661 175.798 176.600 -0.235 0.000 0.991 298 E CA 1.503 57.805 56.400 -0.164 0.000 0.799 298 E CB 0.172 29.634 29.700 -0.396 0.000 0.748 298 E HN 0.613 nan 8.360 nan 0.000 0.449 299 Y N -1.522 118.931 120.300 0.256 0.000 2.536 299 Y HA 0.212 4.763 4.550 0.001 0.000 0.347 299 Y C 1.244 177.110 175.900 -0.058 0.000 1.000 299 Y CA -0.949 57.264 58.100 0.189 0.000 1.051 299 Y CB 1.992 40.529 38.460 0.128 0.000 1.259 299 Y HN -0.243 nan 8.280 nan 0.000 0.468 300 T N -0.632 113.831 114.554 -0.151 0.000 2.759 300 T HA -0.162 4.189 4.350 0.002 0.000 0.269 300 T C 1.602 175.960 174.700 -0.570 0.000 1.042 300 T CA 2.237 63.847 62.100 -0.816 0.000 1.140 300 T CB -0.294 67.849 68.868 -1.209 0.000 0.864 300 T HN 0.872 nan 8.240 nan 0.000 0.455 301 T N -0.751 113.637 114.554 -0.277 0.000 3.144 301 T HA 0.126 4.478 4.350 0.002 0.000 0.249 301 T C 0.145 174.777 174.700 -0.114 0.000 1.089 301 T CA -0.436 61.538 62.100 -0.211 0.000 0.989 301 T CB -0.197 68.589 68.868 -0.136 0.000 0.992 301 T HN 0.023 nan 8.240 nan 0.000 0.540 302 D N 2.304 122.681 120.400 -0.038 0.000 2.488 302 D HA 0.110 4.751 4.640 0.002 0.000 0.238 302 D C 1.091 177.434 176.300 0.072 0.000 1.138 302 D CA 0.132 54.190 54.000 0.096 0.000 0.873 302 D CB 1.058 42.019 40.800 0.268 0.000 1.183 302 D HN 0.275 nan 8.370 nan 0.000 0.458 303 K N 1.355 121.817 120.400 0.104 0.000 2.062 303 K HA -0.034 4.287 4.320 0.002 0.000 0.205 303 K C 0.309 177.051 176.600 0.237 0.000 1.051 303 K CA 0.686 57.049 56.287 0.127 0.000 0.941 303 K CB 0.270 32.825 32.500 0.092 0.000 0.719 303 K HN 0.438 nan 8.250 nan 0.000 0.440 304 E N 1.651 121.971 120.200 0.200 0.000 2.175 304 E HA 0.235 4.587 4.350 0.002 0.000 0.278 304 E C -2.491 174.091 176.600 -0.030 0.000 0.969 304 E CA -2.459 54.011 56.400 0.117 0.000 0.796 304 E CB 1.388 31.116 29.700 0.046 0.000 1.104 304 E HN -0.006 nan 8.360 nan 0.000 0.395 305 P HA 0.099 nan 4.420 nan 0.000 0.269 305 P C 0.537 177.490 177.300 -0.578 0.000 1.215 305 P CA -0.186 62.283 63.100 -1.051 0.000 0.780 305 P CB 0.864 32.057 31.700 -0.846 0.000 0.898 306 R N 1.294 121.385 120.500 -0.681 0.000 2.127 306 R HA 0.243 4.585 4.340 0.002 0.000 0.217 306 R C 0.707 176.583 176.300 -0.706 0.000 1.074 306 R CA 1.162 56.958 56.100 -0.507 0.000 0.991 306 R CB -0.404 29.693 30.300 -0.338 0.000 0.895 306 R HN 0.699 nan 8.270 nan 0.000 0.450 307 G N -1.128 106.917 108.800 -1.258 0.000 2.660 307 G HA2 0.490 4.451 3.960 0.002 0.000 0.290 307 G HA3 0.490 4.451 3.960 0.002 0.000 0.290 307 G C -1.809 172.572 174.900 -0.866 0.000 1.432 307 G CA -0.552 43.880 45.100 -1.113 0.000 0.807 307 G HN 0.122 nan 8.290 nan 0.000 0.485 308 I N -0.073 120.208 120.570 -0.483 0.000 2.569 308 I HA 0.641 4.813 4.170 0.002 0.000 0.290 308 I C -1.403 174.551 176.117 -0.272 0.000 1.088 308 I CA -1.349 59.661 61.300 -0.483 0.000 1.047 308 I CB 1.898 39.553 38.000 -0.576 0.000 1.237 308 I HN 0.371 nan 8.210 nan 0.000 0.421 309 I N 9.057 129.485 120.570 -0.238 0.000 2.495 309 I HA 0.358 4.530 4.170 0.002 0.000 0.277 309 I C -2.409 173.636 176.117 -0.120 0.000 1.045 309 I CA -1.844 59.354 61.300 -0.169 0.000 1.135 309 I CB 1.457 39.294 38.000 -0.271 0.000 1.241 309 I HN 0.316 nan 8.210 nan 0.000 0.469 310 P HA 0.135 nan 4.420 nan 0.000 0.268 310 P C 0.493 177.794 177.300 0.001 0.000 1.205 310 P CA -0.018 63.056 63.100 -0.044 0.000 0.771 310 P CB 0.885 32.569 31.700 -0.026 0.000 0.858 311 L N 0.601 121.834 121.223 0.016 0.000 2.554 311 L HA 0.148 4.489 4.340 0.002 0.000 0.225 311 L C 1.229 178.115 176.870 0.026 0.000 1.104 311 L CA 0.153 55.006 54.840 0.021 0.000 0.866 311 L CB -0.311 41.757 42.059 0.014 0.000 1.047 311 L HN 0.432 nan 8.230 nan 0.000 0.468 312 E N 1.466 121.694 120.200 0.048 0.000 2.529 312 E HA -0.147 4.204 4.350 0.002 0.000 0.259 312 E C 0.269 176.928 176.600 0.098 0.000 0.966 312 E CA 0.316 56.769 56.400 0.088 0.000 0.937 312 E CB 0.246 30.012 29.700 0.110 0.000 0.923 312 E HN 0.241 nan 8.360 nan 0.000 0.468 313 N N 1.502 120.297 118.700 0.157 0.000 2.967 313 N HA -0.212 4.529 4.740 0.002 0.000 0.218 313 N C -0.363 175.188 175.510 0.067 0.000 0.870 313 N CA 1.075 54.208 53.050 0.138 0.000 1.030 313 N CB -1.162 37.376 38.487 0.085 0.000 1.027 313 N HN 0.379 nan 8.380 nan 0.000 0.603 314 L N 0.923 122.159 121.223 0.022 0.000 2.456 314 L HA 0.441 4.783 4.340 0.002 0.000 0.257 314 L C 0.808 177.595 176.870 -0.139 0.000 1.162 314 L CA 0.017 54.818 54.840 -0.065 0.000 0.808 314 L CB 1.054 43.101 42.059 -0.021 0.000 1.136 314 L HN -0.025 nan 8.230 nan 0.000 0.466 315 S N 0.546 116.041 115.700 -0.341 0.000 2.671 315 S HA 0.671 5.142 4.470 0.002 0.000 0.299 315 S C -0.820 173.625 174.600 -0.259 0.000 1.116 315 S CA -0.539 57.440 58.200 -0.368 0.000 0.912 315 S CB 2.560 65.401 63.200 -0.599 0.000 1.130 315 S HN 0.467 nan 8.310 nan 0.000 0.501 316 I N 1.685 122.238 120.570 -0.029 0.000 2.608 316 I HA 0.677 4.849 4.170 0.002 0.000 0.295 316 I C -1.254 175.021 176.117 0.264 0.000 1.049 316 I CA -0.796 60.596 61.300 0.153 0.000 1.063 316 I CB 1.400 39.421 38.000 0.034 0.000 1.248 316 I HN 0.810 nan 8.210 nan 0.000 0.424 317 R N 4.881 125.584 120.500 0.338 0.000 2.668 317 R HA 0.504 4.845 4.340 0.002 0.000 0.272 317 R C -1.517 174.917 176.300 0.223 0.000 1.019 317 R CA -0.917 55.332 56.100 0.248 0.000 0.894 317 R CB 1.475 31.909 30.300 0.223 0.000 1.228 317 R HN 0.466 nan 8.270 nan 0.000 0.460 318 E N 1.501 121.795 120.200 0.158 0.000 2.383 318 E HA 0.278 4.629 4.350 0.002 0.000 0.264 318 E C -0.006 176.663 176.600 0.115 0.000 1.050 318 E CA -0.477 56.017 56.400 0.155 0.000 0.896 318 E CB 1.661 31.424 29.700 0.106 0.000 0.982 318 E HN 0.462 nan 8.360 nan 0.000 0.424 319 V N -0.756 119.225 119.914 0.112 0.000 3.130 319 V HA 0.523 4.644 4.120 0.002 0.000 0.310 319 V C -0.752 175.378 176.094 0.060 0.000 1.158 319 V CA -1.026 61.315 62.300 0.068 0.000 1.029 319 V CB 2.098 33.955 31.823 0.057 0.000 1.057 319 V HN 0.604 nan 8.190 nan 0.000 0.436 320 E N 0.682 120.907 120.200 0.042 0.000 2.191 320 E HA 0.595 4.946 4.350 0.002 0.000 0.274 320 E C -1.543 175.080 176.600 0.038 0.000 0.948 320 E CA -0.407 56.013 56.400 0.033 0.000 0.802 320 E CB 2.239 31.952 29.700 0.022 0.000 1.137 320 E HN 0.927 nan 8.360 nan 0.000 0.397 321 D N 1.771 122.192 120.400 0.035 0.000 2.457 321 D HA 0.281 4.922 4.640 0.002 0.000 0.240 321 D C -1.796 174.519 176.300 0.025 0.000 1.041 321 D CA -1.867 52.166 54.000 0.055 0.000 0.861 321 D CB 1.563 42.416 40.800 0.088 0.000 1.394 321 D HN 0.121 nan 8.370 nan 0.000 0.473 322 P HA 0.019 nan 4.420 nan 0.000 0.220 322 P C 0.637 177.933 177.300 -0.006 0.000 1.148 322 P CA 0.924 64.035 63.100 0.018 0.000 0.803 322 P CB 0.361 32.081 31.700 0.033 0.000 0.782 323 R N -2.092 118.394 120.500 -0.023 0.000 2.412 323 R HA 0.181 4.522 4.340 0.002 0.000 0.212 323 R C 0.091 176.273 176.300 -0.195 0.000 0.878 323 R CA 0.053 56.103 56.100 -0.083 0.000 1.022 323 R CB 0.488 30.752 30.300 -0.060 0.000 1.265 323 R HN -0.012 nan 8.270 nan 0.000 0.620 324 K N 2.168 122.403 120.400 -0.275 0.000 2.244 324 K HA 0.391 4.713 4.320 0.002 0.000 0.260 324 K C -2.467 173.989 176.600 -0.240 0.000 0.951 324 K CA -2.408 53.627 56.287 -0.420 0.000 0.826 324 K CB 1.846 33.786 32.500 -0.934 0.000 1.108 324 K HN -0.056 nan 8.250 nan 0.000 0.433 325 P HA 0.235 nan 4.420 nan 0.000 0.278 325 P C -0.704 176.549 177.300 -0.078 0.000 1.258 325 P CA -0.358 62.683 63.100 -0.100 0.000 0.811 325 P CB 0.416 32.071 31.700 -0.075 0.000 1.063 326 N N -2.354 116.337 118.700 -0.015 0.000 2.727 326 N HA -0.118 4.623 4.740 0.002 0.000 0.251 326 N C -0.594 174.949 175.510 0.054 0.000 1.040 326 N CA 0.543 53.615 53.050 0.037 0.000 0.712 326 N CB -2.397 36.115 38.487 0.042 0.000 0.912 326 N HN 0.388 nan 8.380 nan 0.000 0.545 327 C N 0.854 120.182 119.300 0.047 0.000 2.365 327 C HA 0.866 5.327 4.460 0.002 0.000 0.349 327 C C 0.682 175.765 174.990 0.155 0.000 1.191 327 C CA -0.671 58.359 59.018 0.020 0.000 2.114 327 C CB 0.238 27.993 27.740 0.024 0.000 2.367 327 C HN 0.450 nan 8.230 nan 0.000 0.530 328 F N -0.403 119.579 119.950 0.052 0.000 2.664 328 F HA 0.799 5.327 4.527 0.002 0.000 0.317 328 F C -0.797 175.053 175.800 0.083 0.000 1.108 328 F CA -1.077 56.960 58.000 0.062 0.000 0.957 328 F CB 1.041 40.072 39.000 0.052 0.000 1.365 328 F HN 0.427 nan 8.300 nan 0.000 0.475 329 E N 1.452 121.855 120.200 0.338 0.000 2.272 329 E HA 0.547 4.899 4.350 0.002 0.000 0.269 329 E C -1.557 175.298 176.600 0.425 0.000 0.877 329 E CA -0.899 55.658 56.400 0.262 0.000 0.755 329 E CB 2.960 32.768 29.700 0.179 0.000 1.192 329 E HN 0.576 nan 8.360 nan 0.000 0.422 330 L N 3.741 125.188 121.223 0.372 0.000 2.307 330 L HA 0.541 4.882 4.340 0.002 0.000 0.282 330 L C -0.625 176.475 176.870 0.383 0.000 1.051 330 L CA -0.700 54.344 54.840 0.340 0.000 0.804 330 L CB 0.190 42.426 42.059 0.296 0.000 1.197 330 L HN 0.589 nan 8.230 nan 0.000 0.431 331 Y N 0.580 120.966 120.300 0.143 0.000 2.638 331 Y HA 0.449 5.000 4.550 0.002 0.000 0.335 331 Y C -1.159 174.800 175.900 0.098 0.000 1.155 331 Y CA -1.333 56.831 58.100 0.106 0.000 1.046 331 Y CB 1.398 39.902 38.460 0.072 0.000 1.303 331 Y HN 0.405 nan 8.280 nan 0.000 0.460 332 N N 3.226 121.994 118.700 0.113 0.000 2.457 332 N HA 0.330 5.071 4.740 0.002 0.000 0.250 332 N C -2.115 173.449 175.510 0.091 0.000 0.982 332 N CA -2.404 50.663 53.050 0.028 0.000 0.941 332 N CB 1.740 40.280 38.487 0.088 0.000 1.120 332 N HN 0.617 nan 8.380 nan 0.000 0.505 333 P HA -0.040 nan 4.420 nan 0.000 0.227 333 P C 1.152 178.453 177.300 0.003 0.000 1.161 333 P CA 0.575 63.728 63.100 0.088 0.000 0.788 333 P CB 0.266 31.975 31.700 0.015 0.000 0.822 334 S N -1.063 114.590 115.700 -0.077 0.000 2.387 334 S HA -0.145 4.326 4.470 0.002 0.000 0.230 334 S C 0.785 175.034 174.600 -0.586 0.000 1.035 334 S CA 0.885 58.916 58.200 -0.282 0.000 1.014 334 S CB -1.030 62.037 63.200 -0.222 0.000 0.836 334 S HN 0.261 nan 8.310 nan 0.000 0.466 335 H N 0.550 119.656 119.070 0.058 0.000 3.026 335 H HA 0.405 4.962 4.556 0.002 0.000 0.352 335 H C -1.087 174.280 175.328 0.065 0.000 1.090 335 H CA -0.878 55.202 56.048 0.052 0.000 1.268 335 H CB 1.260 31.044 29.762 0.037 0.000 1.816 335 H HN 0.216 nan 8.280 nan 0.000 0.518 336 K N 0.448 120.948 120.400 0.167 0.000 2.401 336 K HA 0.230 4.551 4.320 0.002 0.000 0.278 336 K C 1.006 177.661 176.600 0.091 0.000 1.018 336 K CA 0.772 57.126 56.287 0.112 0.000 0.981 336 K CB 0.545 33.089 32.500 0.073 0.000 0.933 336 K HN 0.964 nan 8.250 nan 0.000 0.477 337 G N 1.820 110.662 108.800 0.069 0.000 2.168 337 G HA2 -0.350 3.611 3.960 0.002 0.000 0.257 337 G HA3 -0.350 3.611 3.960 0.002 0.000 0.257 337 G C 0.078 175.009 174.900 0.051 0.000 0.997 337 G CA 0.591 45.715 45.100 0.041 0.000 0.708 337 G HN 0.659 nan 8.290 nan 0.000 0.520 338 Q N -0.026 119.827 119.800 0.088 0.000 2.314 338 Q HA 0.521 4.862 4.340 0.002 0.000 0.258 338 Q C 0.560 176.605 176.000 0.074 0.000 0.954 338 Q CA -0.574 55.282 55.803 0.089 0.000 0.890 338 Q CB 1.054 29.875 28.738 0.140 0.000 1.210 338 Q HN 0.216 nan 8.270 nan 0.000 0.410 339 V N 5.833 125.781 119.914 0.057 0.000 2.637 339 V HA 0.074 4.196 4.120 0.002 0.000 0.296 339 V C 0.358 176.500 176.094 0.080 0.000 1.046 339 V CA 0.021 62.354 62.300 0.054 0.000 1.066 339 V CB 0.709 32.556 31.823 0.041 0.000 0.968 339 V HN 0.732 nan 8.190 nan 0.000 0.483 340 I N 5.300 125.931 120.570 0.102 0.000 2.471 340 I HA 0.177 4.348 4.170 0.002 0.000 0.286 340 I C 0.761 176.963 176.117 0.141 0.000 1.079 340 I CA 0.043 61.433 61.300 0.150 0.000 1.398 340 I CB 0.425 38.580 38.000 0.257 0.000 1.403 340 I HN 0.573 nan 8.210 nan 0.000 0.530 341 K N 6.045 126.507 120.400 0.104 0.000 2.484 341 K HA 0.441 4.762 4.320 0.002 0.000 0.280 341 K C -0.565 176.082 176.600 0.078 0.000 1.013 341 K CA 0.107 56.438 56.287 0.073 0.000 1.029 341 K CB 0.412 32.941 32.500 0.048 0.000 0.902 341 K HN 0.815 nan 8.250 nan 0.000 0.481 342 A N 3.198 126.054 122.820 0.059 0.000 2.567 342 A HA 0.469 4.791 4.320 0.002 0.000 0.291 342 A C -1.806 175.782 177.584 0.006 0.000 1.048 342 A CA -0.844 51.211 52.037 0.031 0.000 0.661 342 A CB 1.173 20.237 19.000 0.106 0.000 1.288 342 A HN 0.791 nan 8.150 nan 0.000 0.424 343 C N 0.742 120.017 119.300 -0.040 0.000 2.888 343 C HA 0.924 5.385 4.460 0.002 0.000 0.308 343 C C -0.959 173.979 174.990 -0.087 0.000 1.213 343 C CA -0.328 58.660 59.018 -0.050 0.000 1.461 343 C CB 1.296 29.000 27.740 -0.061 0.000 1.934 343 C HN 1.235 nan 8.230 nan 0.000 0.474 344 K N 1.959 122.319 120.400 -0.067 0.000 2.509 344 K HA 0.797 5.118 4.320 0.002 0.000 0.266 344 K C -0.782 175.772 176.600 -0.077 0.000 0.987 344 K CA -0.384 55.842 56.287 -0.102 0.000 0.868 344 K CB 1.547 34.027 32.500 -0.033 0.000 1.421 344 K HN 0.683 nan 8.250 nan 0.000 0.444 345 T N -1.103 113.393 114.554 -0.097 0.000 2.934 345 T HA 0.423 4.775 4.350 0.002 0.000 0.283 345 T C -0.391 174.289 174.700 -0.032 0.000 1.005 345 T CA -0.817 61.248 62.100 -0.059 0.000 1.041 345 T CB 1.308 70.136 68.868 -0.067 0.000 1.042 345 T HN 0.520 nan 8.240 nan 0.000 0.505 346 E N 0.257 120.448 120.200 -0.015 0.000 2.263 346 E HA 0.546 4.897 4.350 0.002 0.000 0.264 346 E C 1.059 177.659 176.600 0.001 0.000 0.923 346 E CA -1.014 55.385 56.400 -0.002 0.000 0.802 346 E CB 1.840 31.543 29.700 0.004 0.000 1.228 346 E HN 0.754 nan 8.360 nan 0.000 0.417 347 A N 1.559 124.384 122.820 0.009 0.000 1.972 347 A HA -0.209 4.112 4.320 0.002 0.000 0.219 347 A C 1.329 178.920 177.584 0.012 0.000 1.169 347 A CA 2.108 54.153 52.037 0.013 0.000 0.635 347 A CB -0.554 18.459 19.000 0.021 0.000 0.810 347 A HN 0.607 nan 8.150 nan 0.000 0.446 348 D N -2.293 118.113 120.400 0.010 0.000 2.363 348 D HA 0.263 4.904 4.640 0.002 0.000 0.226 348 D C 1.165 177.469 176.300 0.007 0.000 1.020 348 D CA 1.098 55.103 54.000 0.010 0.000 0.892 348 D CB -0.464 40.341 40.800 0.009 0.000 0.900 348 D HN 0.785 nan 8.370 nan 0.000 0.531 349 G N -0.139 108.664 108.800 0.004 0.000 2.195 349 G HA2 -0.286 3.675 3.960 0.002 0.000 0.224 349 G HA3 -0.286 3.675 3.960 0.002 0.000 0.224 349 G C 0.332 175.231 174.900 -0.001 0.000 0.990 349 G CA -0.229 44.872 45.100 0.002 0.000 0.639 349 G HN 0.423 nan 8.290 nan 0.000 0.514 350 R N 0.124 120.624 120.500 -0.001 0.000 2.585 350 R HA 0.361 4.702 4.340 0.002 0.000 0.275 350 R C -0.057 176.238 176.300 -0.008 0.000 1.018 350 R CA 0.403 56.502 56.100 -0.003 0.000 1.072 350 R CB 0.804 31.104 30.300 0.000 0.000 0.953 350 R HN 0.104 nan 8.270 nan 0.000 0.419 351 V N 5.219 125.127 119.914 -0.009 0.000 2.334 351 V HA 0.271 4.392 4.120 0.002 0.000 0.281 351 V C -0.053 176.034 176.094 -0.011 0.000 1.016 351 V CA -0.576 61.714 62.300 -0.016 0.000 0.832 351 V CB 1.266 33.080 31.823 -0.016 0.000 0.999 351 V HN 0.559 nan 8.190 nan 0.000 0.439 352 V N 1.623 121.531 119.914 -0.011 0.000 2.864 352 V HA 0.688 4.809 4.120 0.002 0.000 0.314 352 V C -0.220 175.875 176.094 0.001 0.000 1.073 352 V CA -0.892 61.407 62.300 -0.002 0.000 0.956 352 V CB 2.000 33.826 31.823 0.005 0.000 1.023 352 V HN 0.790 nan 8.190 nan 0.000 0.435 353 E N 2.098 122.303 120.200 0.009 0.000 2.383 353 E HA 0.469 4.820 4.350 0.002 0.000 0.264 353 E C 0.558 177.178 176.600 0.033 0.000 1.050 353 E CA 0.104 56.514 56.400 0.017 0.000 0.896 353 E CB 1.147 30.858 29.700 0.018 0.000 0.982 353 E HN 1.085 nan 8.360 nan 0.000 0.424 354 G N 1.325 110.156 108.800 0.052 0.000 2.606 354 G HA2 0.019 3.981 3.960 0.002 0.000 0.252 354 G HA3 0.019 3.981 3.960 0.002 0.000 0.252 354 G C 0.188 175.136 174.900 0.079 0.000 1.206 354 G CA -0.420 44.725 45.100 0.076 0.000 0.861 354 G HN 0.508 nan 8.290 nan 0.000 0.561 355 N N -0.759 118.005 118.700 0.107 0.000 2.351 355 N HA 0.091 4.832 4.740 0.002 0.000 0.254 355 N C -0.257 175.307 175.510 0.091 0.000 1.241 355 N CA -0.153 52.948 53.050 0.085 0.000 0.883 355 N CB 0.339 38.861 38.487 0.057 0.000 1.202 355 N HN 0.570 nan 8.380 nan 0.000 0.512 356 H N 0.158 119.129 119.070 -0.165 0.000 2.525 356 H HA 0.145 4.703 4.556 0.002 0.000 0.339 356 H C 1.374 176.567 175.328 -0.224 0.000 1.109 356 H CA -0.338 55.509 56.048 -0.335 0.000 1.352 356 H CB 2.401 31.627 29.762 -0.893 0.000 1.461 356 H HN -0.117 nan 8.280 nan 0.000 0.533 357 V N 1.457 121.301 119.914 -0.116 0.000 2.825 357 V HA 0.035 4.157 4.120 0.002 0.000 0.246 357 V C 0.856 176.934 176.094 -0.026 0.000 1.068 357 V CA 0.381 62.654 62.300 -0.045 0.000 1.088 357 V CB 0.003 31.802 31.823 -0.040 0.000 0.733 357 V HN 0.411 nan 8.190 nan 0.000 0.468 358 V N -2.571 117.269 119.914 -0.122 0.000 2.962 358 V HA 0.701 4.823 4.120 0.002 0.000 0.313 358 V C -1.350 174.643 176.094 -0.168 0.000 1.099 358 V CA -1.120 61.150 62.300 -0.050 0.000 0.971 358 V CB 1.885 33.696 31.823 -0.021 0.000 1.028 358 V HN 0.222 nan 8.190 nan 0.000 0.430 359 Y N 2.236 122.620 120.300 0.140 0.000 2.356 359 Y HA 0.633 5.184 4.550 0.002 0.000 0.334 359 Y C 0.519 176.405 175.900 -0.023 0.000 0.958 359 Y CA -0.378 57.784 58.100 0.103 0.000 1.196 359 Y CB 1.631 40.123 38.460 0.053 0.000 1.137 359 Y HN 0.737 nan 8.280 nan 0.000 0.485 360 R N 4.345 124.854 120.500 0.014 0.000 2.297 360 R HA 0.547 4.888 4.340 0.002 0.000 0.308 360 R C -1.339 174.899 176.300 -0.104 0.000 1.029 360 R CA -0.317 55.742 56.100 -0.068 0.000 0.929 360 R CB 0.460 30.705 30.300 -0.091 0.000 1.046 360 R HN 0.559 nan 8.270 nan 0.000 0.461 361 I N 2.293 122.695 120.570 -0.280 0.000 2.545 361 I HA 0.217 4.388 4.170 0.002 0.000 0.292 361 I C -0.426 175.460 176.117 -0.386 0.000 1.040 361 I CA -0.517 60.517 61.300 -0.444 0.000 1.068 361 I CB 1.820 39.144 38.000 -1.128 0.000 1.251 361 I HN 0.560 nan 8.210 nan 0.000 0.424 362 S N 4.297 119.892 115.700 -0.175 0.000 2.498 362 S HA 0.826 5.297 4.470 0.002 0.000 0.317 362 S C -0.308 174.188 174.600 -0.174 0.000 1.090 362 S CA -0.377 57.695 58.200 -0.213 0.000 1.089 362 S CB 1.178 64.152 63.200 -0.376 0.000 0.997 362 S HN 0.754 nan 8.310 nan 0.000 0.470 363 A N 5.540 128.313 122.820 -0.079 0.000 2.279 363 A HA 0.700 5.021 4.320 0.002 0.000 0.303 363 A C -1.877 175.731 177.584 0.039 0.000 1.108 363 A CA -1.694 50.350 52.037 0.013 0.000 0.830 363 A CB 0.094 19.189 19.000 0.158 0.000 1.106 363 A HN 0.663 nan 8.150 nan 0.000 0.493 364 P HA -0.010 nan 4.420 nan 0.000 0.226 364 P C 0.189 177.530 177.300 0.069 0.000 1.153 364 P CA 1.542 64.691 63.100 0.083 0.000 0.777 364 P CB 0.120 31.909 31.700 0.148 0.000 0.794 365 S N -4.676 111.078 115.700 0.090 0.000 2.596 365 S HA 0.480 4.951 4.470 0.002 0.000 0.270 365 S C -2.611 172.038 174.600 0.082 0.000 1.155 365 S CA -1.524 56.719 58.200 0.072 0.000 0.827 365 S CB 1.545 64.790 63.200 0.075 0.000 1.130 365 S HN -0.317 nan 8.310 nan 0.000 0.467 366 P HA -0.034 nan 4.420 nan 0.000 0.216 366 P C 0.934 178.277 177.300 0.072 0.000 1.150 366 P CA 1.367 64.505 63.100 0.064 0.000 0.837 366 P CB 0.010 31.736 31.700 0.043 0.000 0.786 367 E N -0.062 120.177 120.200 0.064 0.000 2.051 367 E HA -0.179 4.172 4.350 0.002 0.000 0.192 367 E C 1.971 178.618 176.600 0.077 0.000 0.991 367 E CA 1.235 57.668 56.400 0.056 0.000 0.799 367 E CB -0.739 28.988 29.700 0.045 0.000 0.748 367 E HN 0.409 nan 8.360 nan 0.000 0.449 368 E N 0.462 120.735 120.200 0.123 0.000 2.106 368 E HA -0.172 4.179 4.350 0.002 0.000 0.192 368 E C 1.946 178.729 176.600 0.304 0.000 0.984 368 E CA 0.796 57.320 56.400 0.207 0.000 0.806 368 E CB -0.036 29.829 29.700 0.275 0.000 0.750 368 E HN 0.105 nan 8.360 nan 0.000 0.458 369 K N 1.334 121.878 120.400 0.239 0.000 2.032 369 K HA -0.232 4.089 4.320 0.002 0.000 0.209 369 K C 1.806 178.485 176.600 0.130 0.000 1.048 369 K CA 1.601 58.038 56.287 0.249 0.000 0.927 369 K CB 0.065 32.692 32.500 0.212 0.000 0.712 369 K HN 0.097 nan 8.250 nan 0.000 0.441 370 E N 0.326 120.572 120.200 0.078 0.000 2.072 370 E HA -0.185 4.166 4.350 0.002 0.000 0.191 370 E C 2.021 178.613 176.600 -0.014 0.000 0.985 370 E CA 1.314 57.724 56.400 0.016 0.000 0.801 370 E CB 0.015 29.723 29.700 0.014 0.000 0.750 370 E HN 0.423 nan 8.360 nan 0.000 0.452 371 E N 0.199 120.394 120.200 -0.008 0.000 2.051 371 E HA -0.196 4.156 4.350 0.002 0.000 0.192 371 E C 1.810 178.331 176.600 -0.131 0.000 0.991 371 E CA 1.141 57.486 56.400 -0.091 0.000 0.799 371 E CB -0.187 29.433 29.700 -0.133 0.000 0.748 371 E HN 0.338 nan 8.360 nan 0.000 0.449 372 W N 0.771 122.007 121.300 -0.107 0.000 2.335 372 W HA -0.159 4.502 4.660 0.002 0.000 0.311 372 W C 2.431 178.764 176.519 -0.309 0.000 1.213 372 W CA 0.920 58.167 57.345 -0.163 0.000 1.274 372 W CB -0.163 29.238 29.460 -0.099 0.000 1.148 372 W HN 0.060 nan 8.180 nan 0.000 0.498 373 M N -0.096 119.394 119.600 -0.183 0.000 2.117 373 M HA -0.226 4.255 4.480 0.002 0.000 0.262 373 M C 1.915 178.118 176.300 -0.163 0.000 1.065 373 M CA 1.732 56.836 55.300 -0.327 0.000 1.114 373 M CB -0.582 31.823 32.600 -0.326 0.000 1.361 373 M HN -0.063 nan 8.290 nan 0.000 0.408 374 K N -0.257 120.075 120.400 -0.113 0.000 2.057 374 K HA -0.073 4.248 4.320 0.002 0.000 0.207 374 K C 2.129 178.672 176.600 -0.094 0.000 1.049 374 K CA 1.581 57.813 56.287 -0.092 0.000 0.931 374 K CB -0.161 32.290 32.500 -0.081 0.000 0.714 374 K HN 0.182 nan 8.250 nan 0.000 0.440 375 S N 1.207 116.842 115.700 -0.108 0.000 2.368 375 S HA -0.088 4.384 4.470 0.002 0.000 0.225 375 S C 1.987 176.552 174.600 -0.058 0.000 1.030 375 S CA 1.056 59.190 58.200 -0.109 0.000 0.999 375 S CB -0.196 62.887 63.200 -0.195 0.000 0.844 375 S HN 0.188 nan 8.310 nan 0.000 0.459 376 I N 1.321 121.875 120.570 -0.027 0.000 2.202 376 I HA -0.192 3.979 4.170 0.002 0.000 0.242 376 I C 2.417 178.495 176.117 -0.065 0.000 1.091 376 I CA 1.176 62.471 61.300 -0.008 0.000 1.368 376 I CB -0.247 37.755 38.000 0.003 0.000 1.058 376 I HN 0.193 nan 8.210 nan 0.000 0.410 377 K N 0.806 121.152 120.400 -0.089 0.000 2.063 377 K HA -0.182 4.139 4.320 0.002 0.000 0.208 377 K C 2.219 178.747 176.600 -0.120 0.000 1.048 377 K CA 1.637 57.860 56.287 -0.106 0.000 0.928 377 K CB -0.279 32.169 32.500 -0.088 0.000 0.713 377 K HN 0.330 nan 8.250 nan 0.000 0.442 378 A N 0.650 123.413 122.820 -0.096 0.000 1.930 378 A HA -0.149 4.172 4.320 0.002 0.000 0.217 378 A C 2.195 179.718 177.584 -0.100 0.000 1.175 378 A CA 1.854 53.836 52.037 -0.092 0.000 0.627 378 A CB -0.512 18.443 19.000 -0.075 0.000 0.815 378 A HN 0.267 nan 8.150 nan 0.000 0.443 379 S N -0.311 115.337 115.700 -0.087 0.000 2.355 379 S HA -0.106 4.365 4.470 0.002 0.000 0.222 379 S C 1.912 176.440 174.600 -0.120 0.000 1.031 379 S CA 1.364 59.521 58.200 -0.070 0.000 0.993 379 S CB -0.496 62.689 63.200 -0.025 0.000 0.859 379 S HN 0.485 nan 8.310 nan 0.000 0.453 380 I N 1.098 121.561 120.570 -0.178 0.000 2.208 380 I HA -0.146 4.026 4.170 0.002 0.000 0.245 380 I C 2.476 178.262 176.117 -0.550 0.000 1.097 380 I CA 1.269 62.374 61.300 -0.326 0.000 1.363 380 I CB -0.340 37.450 38.000 -0.349 0.000 1.051 380 I HN 0.276 nan 8.210 nan 0.000 0.413 381 S N -0.127 115.312 115.700 -0.434 0.000 2.453 381 S HA -0.036 4.435 4.470 0.002 0.000 0.231 381 S C 1.992 176.498 174.600 -0.157 0.000 1.005 381 S CA 0.750 58.735 58.200 -0.358 0.000 0.949 381 S CB -0.145 62.945 63.200 -0.183 0.000 0.774 381 S HN 0.343 nan 8.310 nan 0.000 0.510 382 R N 1.124 121.545 120.500 -0.132 0.000 2.193 382 R HA 0.036 4.377 4.340 0.002 0.000 0.213 382 R C 0.157 176.407 176.300 -0.084 0.000 1.055 382 R CA 0.275 56.325 56.100 -0.083 0.000 0.995 382 R CB -0.126 30.133 30.300 -0.068 0.000 0.893 382 R HN 0.229 nan 8.270 nan 0.000 0.459 383 D N 1.276 121.626 120.400 -0.084 0.000 2.451 383 D HA -0.030 4.611 4.640 0.002 0.000 0.254 383 D C -1.720 174.510 176.300 -0.117 0.000 1.204 383 D CA -1.560 52.406 54.000 -0.055 0.000 0.896 383 D CB 1.302 42.115 40.800 0.021 0.000 1.136 383 D HN -0.033 nan 8.370 nan 0.000 0.499 384 P HA -0.029 nan 4.420 nan 0.000 0.230 384 P C 0.377 177.356 177.300 -0.534 0.000 1.158 384 P CA 0.832 63.608 63.100 -0.540 0.000 0.769 384 P CB -0.023 31.167 31.700 -0.851 0.000 0.807 385 F N -3.283 116.717 119.950 0.083 0.000 2.641 385 F HA 0.205 4.733 4.527 0.002 0.000 0.302 385 F C 0.971 176.841 175.800 0.117 0.000 1.098 385 F CA -1.013 57.031 58.000 0.074 0.000 1.318 385 F CB -0.632 38.400 39.000 0.054 0.000 1.035 385 F HN -0.146 nan 8.300 nan 0.000 0.551 386 Y N 2.904 123.242 120.300 0.064 0.000 2.526 386 Y HA 0.030 4.582 4.550 0.002 0.000 0.330 386 Y C 0.304 176.225 175.900 0.036 0.000 1.156 386 Y CA -0.528 57.597 58.100 0.042 0.000 1.419 386 Y CB 0.235 38.694 38.460 -0.002 0.000 1.250 386 Y HN 0.213 nan 8.280 nan 0.000 0.540 387 D N 4.689 124.945 120.400 -0.241 0.000 3.133 387 D HA -0.244 4.397 4.640 0.002 0.000 0.239 387 D C -0.782 175.423 176.300 -0.159 0.000 1.136 387 D CA 1.084 54.860 54.000 -0.374 0.000 0.898 387 D CB -0.826 39.505 40.800 -0.781 0.000 0.959 387 D HN 0.682 nan 8.370 nan 0.000 0.415 388 M N 0.000 119.573 119.600 -0.045 0.000 2.572 388 M HA 0.000 4.481 4.480 0.002 0.000 0.227 388 M CA 0.000 55.301 55.300 0.001 0.000 0.988 388 M CB 0.000 32.639 32.600 0.066 0.000 1.302 388 M HN 0.000 nan 8.290 nan 0.000 0.411