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 1fhw_1_A DATA FIRST_RESID 265 DATA SEQUENCE PDREGWLLKL GGRVKTWKRR WFILTDNCLY YFEYTTDKEP RGIIPLENLS DATA SEQUENCE IREVEDPRKP NCFELYNPSH KGQVIKACKT EADGRVVEGN HVVYRISAPS DATA SEQUENCE PEEKEEWMKS IKASISRDPF YD 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 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P C 0.000 177.311 177.300 0.019 0.000 1.155 265 P CA 0.000 63.102 63.100 0.003 0.000 0.800 265 P CB 0.000 31.702 31.700 0.004 0.000 0.726 266 D N 0.182 120.569 120.400 -0.021 0.000 2.403 266 D HA 0.170 4.912 4.640 0.170 0.000 0.280 266 D C 0.450 176.663 176.300 -0.146 0.000 1.091 266 D CA 0.428 54.386 54.000 -0.070 0.000 0.884 266 D CB 0.952 41.713 40.800 -0.065 0.000 1.427 266 D HN 0.185 nan 8.370 nan 0.000 0.504 267 R N -0.194 120.200 120.500 -0.176 0.000 2.634 267 R HA 0.415 4.857 4.340 0.170 0.000 0.263 267 R C -1.676 174.464 176.300 -0.266 0.000 1.060 267 R CA -0.555 55.324 56.100 -0.368 0.000 0.898 267 R CB 1.508 31.338 30.300 -0.783 0.000 1.253 267 R HN -0.028 nan 8.270 nan 0.000 0.461 268 E N 0.771 120.815 120.200 -0.260 0.000 2.383 268 E HA 0.671 5.123 4.350 0.170 0.000 0.275 268 E C -1.107 175.257 176.600 -0.395 0.000 0.918 268 E CA -1.021 55.277 56.400 -0.169 0.000 0.764 268 E CB 2.553 32.301 29.700 0.080 0.000 1.252 268 E HN 0.839 nan 8.360 nan 0.000 0.449 269 G N 0.684 108.875 108.800 -1.014 0.000 2.339 269 G HA2 0.180 4.242 3.960 0.170 0.000 0.302 269 G HA3 0.180 4.242 3.960 0.170 0.000 0.302 269 G C -2.036 172.438 174.900 -0.710 0.000 1.425 269 G CA -1.148 43.382 45.100 -0.951 0.000 0.899 269 G HN 0.341 nan 8.290 nan 0.000 0.619 270 W N -0.071 121.161 121.300 -0.114 0.000 2.218 270 W HA 0.695 5.459 4.660 0.174 0.000 0.326 270 W C 0.560 177.092 176.519 0.021 0.000 1.276 270 W CA -0.250 57.168 57.345 0.122 0.000 1.210 270 W CB 0.944 30.558 29.460 0.257 0.000 1.143 270 W HN 0.378 nan 8.180 nan 0.000 0.563 271 L N 3.032 124.431 121.223 0.293 0.000 2.469 271 L HA 0.489 4.931 4.340 0.170 0.000 0.256 271 L C -0.669 176.280 176.870 0.132 0.000 1.006 271 L CA -1.258 53.572 54.840 -0.016 0.000 0.832 271 L CB 1.568 43.289 42.059 -0.565 0.000 1.421 271 L HN 0.178 nan 8.230 nan 0.000 0.410 272 L N 1.740 122.983 121.223 0.033 0.000 2.322 272 L HA 0.572 5.014 4.340 0.170 0.000 0.279 272 L C -0.395 176.617 176.870 0.237 0.000 1.036 272 L CA -0.502 54.443 54.840 0.175 0.000 0.807 272 L CB 1.715 43.835 42.059 0.101 0.000 1.226 272 L HN 0.500 nan 8.230 nan 0.000 0.433 273 K N 2.722 123.304 120.400 0.303 0.000 2.397 273 K HA 0.458 4.880 4.320 0.170 0.000 0.253 273 K C -1.436 175.130 176.600 -0.057 0.000 0.932 273 K CA -0.803 55.557 56.287 0.122 0.000 0.795 273 K CB 2.027 34.568 32.500 0.069 0.000 1.159 273 K HN 0.351 nan 8.250 nan 0.000 0.424 274 L N 3.623 124.555 121.223 -0.485 0.000 2.331 274 L HA 0.429 4.871 4.340 0.170 0.000 0.278 274 L C 0.401 177.068 176.870 -0.338 0.000 1.106 274 L CA 0.520 54.832 54.840 -0.880 0.000 0.824 274 L CB 1.066 42.320 42.059 -1.342 0.000 1.142 274 L HN 0.788 nan 8.230 nan 0.000 0.443 275 G N 3.100 111.730 108.800 -0.285 0.000 2.554 275 G HA2 0.344 4.406 3.960 0.170 0.000 0.238 275 G HA3 0.344 4.406 3.960 0.170 0.000 0.238 275 G C 0.706 175.459 174.900 -0.245 0.000 1.259 275 G CA -0.001 45.015 45.100 -0.140 0.000 0.843 275 G HN 1.002 nan 8.290 nan 0.000 0.582 276 G N 0.631 109.148 108.800 -0.470 0.000 2.662 276 G HA2 -0.082 3.980 3.960 0.170 0.000 0.215 276 G HA3 -0.082 3.980 3.960 0.170 0.000 0.215 276 G C 0.853 175.494 174.900 -0.433 0.000 1.310 276 G CA -0.302 44.271 45.100 -0.880 0.000 0.849 276 G HN 0.655 nan 8.290 nan 0.000 0.568 277 R N 1.329 121.637 120.500 -0.320 0.000 2.498 277 R HA 0.443 4.885 4.340 0.170 0.000 0.334 277 R C 0.530 176.732 176.300 -0.163 0.000 1.106 277 R CA 0.543 56.523 56.100 -0.200 0.000 0.995 277 R CB -0.832 29.382 30.300 -0.144 0.000 0.989 277 R HN 0.813 nan 8.270 nan 0.000 0.455 278 V N -0.754 119.065 119.914 -0.158 0.000 0.691 278 V HA -0.161 4.061 4.120 0.170 0.000 0.092 278 V C 0.262 176.258 176.094 -0.163 0.000 0.769 278 V CA 1.064 63.286 62.300 -0.129 0.000 3.097 278 V CB -1.572 30.193 31.823 -0.096 0.000 0.182 278 V HN 0.662 nan 8.190 nan 0.000 0.066 279 K N -0.967 119.348 120.400 -0.142 0.000 4.267 279 K HA 1.104 5.526 4.320 0.170 0.000 0.252 279 K C 1.861 178.341 176.600 -0.199 0.000 1.021 279 K CA 1.721 57.891 56.287 -0.195 0.000 1.869 279 K CB -0.685 31.743 32.500 -0.120 0.000 3.055 279 K HN 3.237 nan 8.250 nan 0.000 0.788 280 T N -1.833 112.648 114.554 -0.122 0.000 0.557 280 T HA -0.126 4.326 4.350 0.170 0.000 0.772 280 T C -0.542 174.110 174.700 -0.080 0.000 0.992 280 T CA 0.712 62.800 62.100 -0.020 0.000 4.067 280 T CB -2.036 66.832 68.868 -0.000 0.000 2.297 280 T HN 0.775 nan 8.240 nan 0.000 0.397 281 W N 2.923 124.221 121.300 -0.003 0.000 2.375 281 W HA 0.736 5.498 4.660 0.169 0.000 0.336 281 W C 0.692 177.218 176.519 0.012 0.000 1.160 281 W CA -0.710 56.635 57.345 -0.001 0.000 1.266 281 W CB 1.084 30.536 29.460 -0.013 0.000 1.195 281 W HN 0.634 nan 8.180 nan 0.000 0.599 282 K N 1.920 122.478 120.400 0.263 0.000 2.422 282 K HA 0.383 4.805 4.320 0.170 0.000 0.251 282 K C -0.975 175.755 176.600 0.216 0.000 0.933 282 K CA -1.355 55.041 56.287 0.182 0.000 0.798 282 K CB 2.370 34.941 32.500 0.119 0.000 1.238 282 K HN 0.500 nan 8.250 nan 0.000 0.428 283 R N 2.420 123.035 120.500 0.192 0.000 2.254 283 R HA 0.296 4.738 4.340 0.170 0.000 0.318 283 R C -0.567 175.974 176.300 0.401 0.000 1.031 283 R CA -0.349 55.908 56.100 0.263 0.000 0.905 283 R CB 0.582 30.961 30.300 0.131 0.000 1.050 283 R HN 0.404 nan 8.270 nan 0.000 0.456 284 R N 3.689 124.519 120.500 0.549 0.000 2.725 284 R HA 0.206 4.648 4.340 0.170 0.000 0.277 284 R C -1.210 175.405 176.300 0.525 0.000 0.987 284 R CA -0.701 55.695 56.100 0.493 0.000 0.901 284 R CB 1.279 31.683 30.300 0.175 0.000 1.207 284 R HN 0.709 nan 8.270 nan 0.000 0.463 285 W N 4.286 125.564 121.300 -0.038 0.000 2.331 285 W HA 0.363 5.126 4.660 0.171 0.000 0.306 285 W C -1.415 175.106 176.519 0.004 0.000 1.162 285 W CA -0.399 56.734 57.345 -0.353 0.000 1.232 285 W CB 0.473 29.436 29.460 -0.828 0.000 1.235 285 W HN 0.367 nan 8.180 nan 0.000 0.479 286 F N 5.839 125.563 119.950 -0.377 0.000 2.458 286 F HA 0.514 5.140 4.527 0.166 0.000 0.330 286 F C 0.202 175.974 175.800 -0.048 0.000 1.082 286 F CA -0.783 57.158 58.000 -0.099 0.000 0.995 286 F CB 1.419 40.272 39.000 -0.246 0.000 1.170 286 F HN 0.019 nan 8.300 nan 0.000 0.478 287 I N 4.187 124.999 120.570 0.403 0.000 2.468 287 I HA 0.244 4.516 4.170 0.170 0.000 0.285 287 I C -1.418 174.951 176.117 0.421 0.000 1.039 287 I CA -0.860 60.661 61.300 0.369 0.000 1.074 287 I CB 1.953 40.161 38.000 0.348 0.000 1.228 287 I HN 0.274 nan 8.210 nan 0.000 0.436 288 L N 6.972 128.409 121.223 0.357 0.000 2.259 288 L HA 0.621 5.063 4.340 0.170 0.000 0.288 288 L C -0.283 176.701 176.870 0.191 0.000 1.051 288 L CA 0.609 55.628 54.840 0.298 0.000 0.824 288 L CB 1.012 43.232 42.059 0.268 0.000 1.206 288 L HN 0.654 nan 8.230 nan 0.000 0.429 289 T N 2.359 117.048 114.554 0.226 0.000 2.982 289 T HA 0.497 4.949 4.350 0.170 0.000 0.321 289 T C -0.005 174.809 174.700 0.190 0.000 1.229 289 T CA 0.386 62.581 62.100 0.159 0.000 1.044 289 T CB 1.148 70.077 68.868 0.102 0.000 1.184 289 T HN 1.044 nan 8.240 nan 0.000 0.477 290 D N 2.867 123.339 120.400 0.121 0.000 2.772 290 D HA -0.266 4.476 4.640 0.170 0.000 0.233 290 D C 0.533 176.894 176.300 0.102 0.000 1.143 290 D CA 1.691 55.758 54.000 0.111 0.000 0.700 290 D CB -2.600 38.282 40.800 0.136 0.000 1.076 290 D HN 1.178 nan 8.370 nan 0.000 0.430 291 N N -2.531 116.220 118.700 0.085 0.000 2.714 291 N HA -0.199 4.643 4.740 0.170 0.000 0.250 291 N C -0.285 175.257 175.510 0.054 0.000 1.117 291 N CA 0.855 53.940 53.050 0.059 0.000 0.719 291 N CB -1.408 37.104 38.487 0.042 0.000 1.081 291 N HN 0.984 nan 8.380 nan 0.000 0.557 292 C N 0.294 119.650 119.300 0.094 0.000 2.802 292 C HA 0.639 5.201 4.460 0.170 0.000 0.307 292 C C -0.273 174.780 174.990 0.104 0.000 1.222 292 C CA -0.839 58.193 59.018 0.022 0.000 1.580 292 C CB 1.647 29.339 27.740 -0.079 0.000 2.119 292 C HN 0.297 nan 8.230 nan 0.000 0.479 293 L N 3.226 124.457 121.223 0.013 0.000 2.295 293 L HA 0.512 4.954 4.340 0.170 0.000 0.281 293 L C -1.011 175.901 176.870 0.070 0.000 1.018 293 L CA -0.045 54.902 54.840 0.179 0.000 0.841 293 L CB -0.046 42.132 42.059 0.198 0.000 1.218 293 L HN 0.581 nan 8.230 nan 0.000 0.424 294 Y N 4.412 124.779 120.300 0.111 0.000 2.334 294 Y HA 0.551 5.199 4.550 0.162 0.000 0.328 294 Y C -0.282 175.555 175.900 -0.105 0.000 1.130 294 Y CA -0.424 57.636 58.100 -0.066 0.000 1.163 294 Y CB 1.175 39.647 38.460 0.019 0.000 1.207 294 Y HN 0.536 nan 8.280 nan 0.000 0.471 295 Y N -0.004 120.076 120.300 -0.367 0.000 2.524 295 Y HA 0.854 5.504 4.550 0.167 0.000 0.347 295 Y C -2.014 173.614 175.900 -0.455 0.000 1.005 295 Y CA -2.235 55.538 58.100 -0.545 0.000 1.025 295 Y CB 1.257 38.978 38.460 -1.232 0.000 1.275 295 Y HN 0.335 nan 8.280 nan 0.000 0.460 296 F N 0.612 120.551 119.950 -0.019 0.000 2.603 296 F HA 0.430 5.057 4.527 0.167 0.000 0.317 296 F C 1.163 176.999 175.800 0.060 0.000 1.066 296 F CA -1.261 56.748 58.000 0.015 0.000 0.941 296 F CB 2.357 41.378 39.000 0.034 0.000 1.291 296 F HN 0.766 nan 8.300 nan 0.000 0.472 297 E N 0.667 120.979 120.200 0.187 0.000 2.076 297 E HA -0.018 4.435 4.350 0.170 0.000 0.190 297 E C -0.750 175.786 176.600 -0.105 0.000 0.979 297 E CA 1.191 57.559 56.400 -0.053 0.000 0.807 297 E CB 0.198 29.729 29.700 -0.283 0.000 0.761 297 E HN 0.595 nan 8.360 nan 0.000 0.454 298 Y N -0.821 119.669 120.300 0.315 0.000 2.499 298 Y HA 0.155 4.808 4.550 0.170 0.000 0.347 298 Y C 1.227 177.154 175.900 0.045 0.000 0.987 298 Y CA -0.500 57.762 58.100 0.271 0.000 1.044 298 Y CB 1.920 40.491 38.460 0.185 0.000 1.245 298 Y HN -0.087 nan 8.280 nan 0.000 0.461 299 T N -4.332 110.261 114.554 0.065 0.000 3.077 299 T HA -0.141 4.311 4.350 0.170 0.000 0.269 299 T C 1.160 175.696 174.700 -0.273 0.000 1.146 299 T CA 1.548 63.413 62.100 -0.393 0.000 1.091 299 T CB -0.548 67.947 68.868 -0.621 0.000 0.892 299 T HN 0.818 nan 8.240 nan 0.000 0.533 300 T N -2.079 112.439 114.554 -0.059 0.000 3.069 300 T HA 0.191 4.643 4.350 0.170 0.000 0.252 300 T C 0.117 174.821 174.700 0.007 0.000 1.053 300 T CA -0.599 61.468 62.100 -0.056 0.000 0.964 300 T CB -0.095 68.753 68.868 -0.034 0.000 1.005 300 T HN 0.151 nan 8.240 nan 0.000 0.532 301 D N 2.167 122.619 120.400 0.087 0.000 2.414 301 D HA 0.189 4.931 4.640 0.170 0.000 0.242 301 D C 0.946 177.329 176.300 0.138 0.000 1.129 301 D CA 0.019 54.124 54.000 0.175 0.000 0.885 301 D CB 1.355 42.350 40.800 0.326 0.000 1.198 301 D HN 0.280 nan 8.370 nan 0.000 0.437 302 K N 0.931 121.410 120.400 0.131 0.000 2.305 302 K HA 0.031 4.453 4.320 0.170 0.000 0.199 302 K C 0.175 176.875 176.600 0.168 0.000 1.047 302 K CA 0.602 56.953 56.287 0.107 0.000 0.976 302 K CB 0.403 32.940 32.500 0.063 0.000 0.765 302 K HN 0.465 nan 8.250 nan 0.000 0.474 303 E N 0.771 121.085 120.200 0.190 0.000 2.293 303 E HA 0.278 4.730 4.350 0.170 0.000 0.270 303 E C -2.758 173.844 176.600 0.004 0.000 0.879 303 E CA -2.534 53.939 56.400 0.121 0.000 0.756 303 E CB 1.791 31.515 29.700 0.040 0.000 1.208 303 E HN -0.171 nan 8.360 nan 0.000 0.428 304 P HA 0.014 nan 4.420 nan 0.000 0.266 304 P C 0.224 177.186 177.300 -0.563 0.000 1.195 304 P CA -0.123 62.479 63.100 -0.830 0.000 0.768 304 P CB 0.700 32.040 31.700 -0.600 0.000 0.838 305 R N 2.184 122.272 120.500 -0.687 0.000 2.161 305 R HA 0.235 4.677 4.340 0.170 0.000 0.213 305 R C 0.603 176.507 176.300 -0.661 0.000 1.055 305 R CA 1.053 56.885 56.100 -0.447 0.000 0.996 305 R CB -0.293 29.870 30.300 -0.228 0.000 0.901 305 R HN 0.673 nan 8.270 nan 0.000 0.456 306 G N -0.988 107.079 108.800 -1.222 0.000 2.601 306 G HA2 0.508 4.570 3.960 0.170 0.000 0.291 306 G HA3 0.508 4.570 3.960 0.170 0.000 0.291 306 G C -1.645 172.660 174.900 -0.992 0.000 1.456 306 G CA -0.750 43.644 45.100 -1.177 0.000 0.804 306 G HN 0.044 nan 8.290 nan 0.000 0.499 307 I N 0.548 120.798 120.570 -0.534 0.000 2.534 307 I HA 0.440 4.712 4.170 0.170 0.000 0.288 307 I C -0.860 175.084 176.117 -0.288 0.000 1.077 307 I CA -0.677 60.319 61.300 -0.507 0.000 1.051 307 I CB 2.403 40.082 38.000 -0.535 0.000 1.234 307 I HN 0.241 nan 8.210 nan 0.000 0.425 308 I N 7.315 127.726 120.570 -0.265 0.000 2.437 308 I HA 0.325 4.597 4.170 0.170 0.000 0.279 308 I C -2.475 173.538 176.117 -0.173 0.000 1.028 308 I CA -1.873 59.306 61.300 -0.202 0.000 1.142 308 I CB 1.721 39.541 38.000 -0.300 0.000 1.266 308 I HN 0.174 nan 8.210 nan 0.000 0.461 309 P HA 0.077 nan 4.420 nan 0.000 0.271 309 P C 0.354 177.620 177.300 -0.056 0.000 1.220 309 P CA -0.324 62.721 63.100 -0.091 0.000 0.768 309 P CB 0.913 32.572 31.700 -0.070 0.000 0.848 310 L N 2.083 123.285 121.223 -0.035 0.000 2.446 310 L HA 0.110 4.552 4.340 0.170 0.000 0.219 310 L C 1.091 177.957 176.870 -0.006 0.000 1.116 310 L CA 0.826 55.654 54.840 -0.020 0.000 0.844 310 L CB -1.233 40.823 42.059 -0.006 0.000 0.970 310 L HN 0.445 nan 8.230 nan 0.000 0.457 311 E N 0.771 120.971 120.200 0.000 0.000 2.529 311 E HA -0.130 4.322 4.350 0.170 0.000 0.259 311 E C 0.415 177.026 176.600 0.019 0.000 0.966 311 E CA 0.351 56.761 56.400 0.017 0.000 0.937 311 E CB 0.130 29.828 29.700 -0.003 0.000 0.923 311 E HN 0.254 nan 8.360 nan 0.000 0.468 312 N N 1.663 120.391 118.700 0.047 0.000 2.909 312 N HA -0.208 4.634 4.740 0.170 0.000 0.242 312 N C -0.825 174.690 175.510 0.009 0.000 0.975 312 N CA 0.976 54.052 53.050 0.043 0.000 0.921 312 N CB -1.272 37.241 38.487 0.042 0.000 1.112 312 N HN 0.357 nan 8.380 nan 0.000 0.581 313 L N -0.130 121.082 121.223 -0.019 0.000 2.332 313 L HA 0.631 5.073 4.340 0.170 0.000 0.269 313 L C 0.614 177.387 176.870 -0.162 0.000 1.016 313 L CA -0.569 54.211 54.840 -0.100 0.000 0.809 313 L CB 1.856 43.877 42.059 -0.065 0.000 1.280 313 L HN -0.128 nan 8.230 nan 0.000 0.447 314 S N 0.525 115.992 115.700 -0.389 0.000 2.671 314 S HA 0.678 5.250 4.470 0.170 0.000 0.299 314 S C -0.989 173.445 174.600 -0.278 0.000 1.116 314 S CA -0.535 57.446 58.200 -0.364 0.000 0.912 314 S CB 2.507 65.408 63.200 -0.498 0.000 1.130 314 S HN 0.500 nan 8.310 nan 0.000 0.501 315 I N 2.136 122.687 120.570 -0.031 0.000 2.545 315 I HA 0.661 4.933 4.170 0.170 0.000 0.292 315 I C -1.189 175.058 176.117 0.217 0.000 1.040 315 I CA -0.767 60.604 61.300 0.119 0.000 1.068 315 I CB 1.215 39.205 38.000 -0.016 0.000 1.251 315 I HN 0.786 nan 8.210 nan 0.000 0.424 316 R N 5.016 125.703 120.500 0.311 0.000 2.725 316 R HA 0.552 4.994 4.340 0.170 0.000 0.277 316 R C -1.368 175.058 176.300 0.210 0.000 0.987 316 R CA -0.915 55.325 56.100 0.235 0.000 0.901 316 R CB 1.669 32.106 30.300 0.228 0.000 1.207 316 R HN 0.510 nan 8.270 nan 0.000 0.463 317 E N 1.237 121.528 120.200 0.151 0.000 2.373 317 E HA 0.316 4.768 4.350 0.170 0.000 0.263 317 E C -0.159 176.513 176.600 0.120 0.000 1.073 317 E CA -0.623 55.871 56.400 0.157 0.000 0.894 317 E CB 1.715 31.480 29.700 0.108 0.000 1.008 317 E HN 0.470 nan 8.360 nan 0.000 0.420 318 V N -2.658 117.325 119.914 0.116 0.000 3.114 318 V HA 0.747 4.969 4.120 0.170 0.000 0.308 318 V C -0.747 175.384 176.094 0.062 0.000 1.168 318 V CA -1.017 61.328 62.300 0.074 0.000 1.015 318 V CB 1.435 33.301 31.823 0.071 0.000 1.050 318 V HN 0.727 nan 8.190 nan 0.000 0.433 319 E N 0.634 120.861 120.200 0.044 0.000 2.073 319 E HA 0.561 5.013 4.350 0.170 0.000 0.269 319 E C -0.747 175.876 176.600 0.039 0.000 0.917 319 E CA -0.412 56.008 56.400 0.035 0.000 0.757 319 E CB 1.207 30.922 29.700 0.025 0.000 1.111 319 E HN 1.051 nan 8.360 nan 0.000 0.410 320 D N 2.686 123.111 120.400 0.043 0.000 2.304 320 D HA 0.303 5.045 4.640 0.170 0.000 0.247 320 D C -0.733 175.589 176.300 0.035 0.000 1.089 320 D CA -1.455 52.585 54.000 0.066 0.000 0.910 320 D CB 1.583 42.442 40.800 0.098 0.000 1.199 320 D HN 0.240 nan 8.370 nan 0.000 0.426 321 P HA -0.130 nan 4.420 nan 0.000 0.220 321 P C 0.664 177.966 177.300 0.003 0.000 1.148 321 P CA 1.045 64.161 63.100 0.026 0.000 0.803 321 P CB 0.274 31.997 31.700 0.037 0.000 0.782 322 R N -0.837 119.657 120.500 -0.010 0.000 2.302 322 R HA 0.187 4.629 4.340 0.170 0.000 0.187 322 R C 1.068 177.286 176.300 -0.137 0.000 0.904 322 R CA 0.471 56.534 56.100 -0.062 0.000 1.105 322 R CB -0.870 29.396 30.300 -0.057 0.000 1.239 322 R HN -0.053 nan 8.270 nan 0.000 0.620 323 K N 4.824 125.087 120.400 -0.229 0.000 2.297 323 K HA 0.409 4.831 4.320 0.170 0.000 0.286 323 K C -2.298 174.178 176.600 -0.207 0.000 1.053 323 K CA -1.791 54.289 56.287 -0.345 0.000 0.940 323 K CB 0.024 32.068 32.500 -0.759 0.000 1.019 323 K HN 0.303 nan 8.250 nan 0.000 0.475 324 P HA 0.238 nan 4.420 nan 0.000 0.279 324 P C -0.873 176.380 177.300 -0.078 0.000 1.276 324 P CA -0.429 62.618 63.100 -0.088 0.000 0.801 324 P CB 0.420 32.080 31.700 -0.065 0.000 1.127 325 N N -2.484 116.204 118.700 -0.021 0.000 2.714 325 N HA -0.125 4.717 4.740 0.170 0.000 0.253 325 N C -0.465 175.056 175.510 0.018 0.000 1.024 325 N CA 0.609 53.672 53.050 0.023 0.000 0.726 325 N CB -2.217 36.286 38.487 0.026 0.000 0.908 325 N HN 0.392 nan 8.380 nan 0.000 0.542 326 C N 0.675 119.984 119.300 0.016 0.000 2.399 326 C HA 0.904 5.466 4.460 0.170 0.000 0.348 326 C C 0.444 175.505 174.990 0.118 0.000 1.183 326 C CA -0.671 58.331 59.018 -0.028 0.000 2.023 326 C CB 0.636 28.367 27.740 -0.014 0.000 2.361 326 C HN 0.453 nan 8.230 nan 0.000 0.521 327 F N -0.761 119.211 119.950 0.037 0.000 2.686 327 F HA 0.753 5.383 4.527 0.172 0.000 0.311 327 F C -0.953 174.883 175.800 0.060 0.000 1.128 327 F CA -1.025 57.002 58.000 0.045 0.000 0.946 327 F CB 0.900 39.918 39.000 0.030 0.000 1.336 327 F HN 0.466 nan 8.300 nan 0.000 0.457 328 E N 1.581 122.000 120.200 0.366 0.000 2.277 328 E HA 0.645 5.097 4.350 0.170 0.000 0.266 328 E C -1.578 175.264 176.600 0.403 0.000 0.901 328 E CA -1.065 55.505 56.400 0.283 0.000 0.782 328 E CB 3.049 32.866 29.700 0.195 0.000 1.228 328 E HN 0.610 nan 8.360 nan 0.000 0.424 329 L N 3.361 124.791 121.223 0.347 0.000 2.322 329 L HA 0.553 4.995 4.340 0.170 0.000 0.281 329 L C -0.961 176.131 176.870 0.370 0.000 1.014 329 L CA -0.774 54.245 54.840 0.299 0.000 0.815 329 L CB 0.509 42.690 42.059 0.204 0.000 1.247 329 L HN 0.610 nan 8.230 nan 0.000 0.421 330 Y N 1.096 121.480 120.300 0.139 0.000 2.670 330 Y HA 0.446 5.103 4.550 0.179 0.000 0.334 330 Y C -1.106 174.860 175.900 0.110 0.000 1.185 330 Y CA -1.307 56.867 58.100 0.122 0.000 1.053 330 Y CB 1.436 39.951 38.460 0.092 0.000 1.298 330 Y HN 0.406 nan 8.280 nan 0.000 0.459 331 N N 3.300 122.096 118.700 0.159 0.000 2.546 331 N HA 0.278 5.120 4.740 0.170 0.000 0.238 331 N C -2.027 173.575 175.510 0.154 0.000 0.984 331 N CA -2.320 50.776 53.050 0.076 0.000 0.935 331 N CB 1.575 40.149 38.487 0.145 0.000 1.122 331 N HN 0.633 nan 8.380 nan 0.000 0.510 332 P HA -0.014 nan 4.420 nan 0.000 0.223 332 P C 0.629 177.964 177.300 0.059 0.000 1.151 332 P CA 0.736 63.928 63.100 0.153 0.000 0.787 332 P CB 0.550 32.296 31.700 0.075 0.000 0.788 333 S N -1.629 114.065 115.700 -0.009 0.000 2.524 333 S HA 0.026 4.598 4.470 0.170 0.000 0.216 333 S C 0.176 174.505 174.600 -0.453 0.000 0.987 333 S CA 0.218 58.301 58.200 -0.196 0.000 0.909 333 S CB -0.428 62.643 63.200 -0.215 0.000 0.781 333 S HN 0.416 nan 8.310 nan 0.000 0.521 334 H N 0.884 119.985 119.070 0.053 0.000 2.538 334 H HA 0.369 5.025 4.556 0.167 0.000 0.239 334 H C -0.025 175.337 175.328 0.057 0.000 1.401 334 H CA -0.449 55.626 56.048 0.045 0.000 1.499 334 H CB -0.004 29.779 29.762 0.034 0.000 1.624 334 H HN 0.114 nan 8.280 nan 0.000 0.524 335 K N 0.973 121.443 120.400 0.117 0.000 2.447 335 K HA 0.434 4.856 4.320 0.170 0.000 0.281 335 K C 1.420 178.071 176.600 0.085 0.000 1.031 335 K CA 0.365 56.710 56.287 0.097 0.000 1.019 335 K CB -0.425 32.111 32.500 0.059 0.000 0.918 335 K HN 1.022 nan 8.250 nan 0.000 0.476 336 G N 0.772 109.615 108.800 0.072 0.000 2.254 336 G HA2 -0.214 3.848 3.960 0.170 0.000 0.225 336 G HA3 -0.214 3.848 3.960 0.170 0.000 0.225 336 G C 0.310 175.237 174.900 0.045 0.000 1.003 336 G CA 0.296 45.424 45.100 0.047 0.000 0.622 336 G HN 0.824 nan 8.290 nan 0.000 0.507 337 Q N 0.399 120.240 119.800 0.068 0.000 2.260 337 Q HA 0.586 5.028 4.340 0.170 0.000 0.242 337 Q C 0.346 176.369 176.000 0.038 0.000 0.932 337 Q CA -0.621 55.206 55.803 0.040 0.000 0.891 337 Q CB 2.348 31.101 28.738 0.025 0.000 1.222 337 Q HN 0.174 nan 8.270 nan 0.000 0.453 338 V N 2.609 122.533 119.914 0.017 0.000 2.715 338 V HA 0.051 4.273 4.120 0.170 0.000 0.299 338 V C 0.433 176.558 176.094 0.052 0.000 1.054 338 V CA 0.013 62.328 62.300 0.025 0.000 1.077 338 V CB 0.422 32.251 31.823 0.009 0.000 0.972 338 V HN 0.600 nan 8.190 nan 0.000 0.484 339 I N 4.746 125.374 120.570 0.096 0.000 2.533 339 I HA 0.105 4.377 4.170 0.170 0.000 0.284 339 I C 0.785 176.977 176.117 0.126 0.000 1.109 339 I CA 0.029 61.413 61.300 0.140 0.000 1.412 339 I CB 0.287 38.448 38.000 0.268 0.000 1.396 339 I HN 0.571 nan 8.210 nan 0.000 0.543 340 K N 6.159 126.601 120.400 0.070 0.000 2.412 340 K HA 0.494 4.916 4.320 0.170 0.000 0.284 340 K C -0.276 176.355 176.600 0.052 0.000 1.046 340 K CA -0.054 56.257 56.287 0.041 0.000 0.999 340 K CB 0.583 33.084 32.500 0.001 0.000 0.941 340 K HN 0.744 nan 8.250 nan 0.000 0.474 341 A N 2.464 125.318 122.820 0.056 0.000 2.601 341 A HA 0.517 4.939 4.320 0.170 0.000 0.291 341 A C -1.352 176.243 177.584 0.019 0.000 1.075 341 A CA -0.903 51.158 52.037 0.039 0.000 0.671 341 A CB 0.952 20.029 19.000 0.128 0.000 1.277 341 A HN 0.743 nan 8.150 nan 0.000 0.417 342 C N 0.594 119.873 119.300 -0.035 0.000 2.435 342 C HA 0.939 5.501 4.460 0.170 0.000 0.333 342 C C 0.001 174.947 174.990 -0.072 0.000 1.202 342 C CA -0.567 58.418 59.018 -0.055 0.000 1.830 342 C CB 0.877 28.558 27.740 -0.098 0.000 2.326 342 C HN 1.093 nan 8.230 nan 0.000 0.507 343 K N 0.021 120.391 120.400 -0.051 0.000 2.556 343 K HA 0.725 5.147 4.320 0.170 0.000 0.274 343 K C -1.074 175.494 176.600 -0.053 0.000 0.966 343 K CA -0.275 55.976 56.287 -0.060 0.000 0.865 343 K CB 1.530 34.064 32.500 0.056 0.000 1.444 343 K HN 0.704 nan 8.250 nan 0.000 0.433 344 T N -0.842 113.672 114.554 -0.067 0.000 2.797 344 T HA 0.376 4.828 4.350 0.170 0.000 0.279 344 T C -0.236 174.457 174.700 -0.011 0.000 0.991 344 T CA -0.806 61.268 62.100 -0.043 0.000 0.979 344 T CB 1.297 70.128 68.868 -0.062 0.000 0.943 344 T HN 0.627 nan 8.240 nan 0.000 0.444 345 E N 1.093 121.292 120.200 -0.002 0.000 2.421 345 E HA 0.418 4.870 4.350 0.170 0.000 0.253 345 E C 1.586 178.194 176.600 0.013 0.000 1.277 345 E CA -0.439 55.966 56.400 0.009 0.000 0.968 345 E CB 0.370 30.074 29.700 0.007 0.000 1.040 345 E HN 0.776 nan 8.360 nan 0.000 0.512 346 A N 1.459 124.289 122.820 0.018 0.000 1.940 346 A HA -0.240 4.182 4.320 0.170 0.000 0.219 346 A C 1.558 179.155 177.584 0.022 0.000 1.176 346 A CA 2.357 54.408 52.037 0.024 0.000 0.631 346 A CB -0.888 18.126 19.000 0.024 0.000 0.814 346 A HN 0.733 nan 8.150 nan 0.000 0.446 347 D N -2.767 117.642 120.400 0.016 0.000 2.363 347 D HA 0.311 5.053 4.640 0.170 0.000 0.226 347 D C 1.176 177.483 176.300 0.012 0.000 1.020 347 D CA 1.010 55.018 54.000 0.014 0.000 0.892 347 D CB -0.215 40.591 40.800 0.010 0.000 0.900 347 D HN 0.716 nan 8.370 nan 0.000 0.531 348 G N 0.271 109.076 108.800 0.010 0.000 2.217 348 G HA2 -0.353 3.709 3.960 0.170 0.000 0.246 348 G HA3 -0.353 3.709 3.960 0.170 0.000 0.246 348 G C 0.383 175.281 174.900 -0.004 0.000 0.990 348 G CA -0.063 45.040 45.100 0.004 0.000 0.627 348 G HN 0.562 nan 8.290 nan 0.000 0.522 349 R N 0.613 121.112 120.500 -0.002 0.000 2.543 349 R HA 0.475 4.917 4.340 0.170 0.000 0.277 349 R C 0.407 176.700 176.300 -0.011 0.000 1.074 349 R CA -0.147 55.950 56.100 -0.006 0.000 1.076 349 R CB 0.565 30.864 30.300 -0.003 0.000 0.993 349 R HN 0.103 nan 8.270 nan 0.000 0.459 350 V N 5.787 125.692 119.914 -0.015 0.000 2.498 350 V HA 0.322 4.544 4.120 0.170 0.000 0.279 350 V C 0.295 176.381 176.094 -0.014 0.000 1.048 350 V CA -0.254 62.033 62.300 -0.021 0.000 0.967 350 V CB 0.916 32.724 31.823 -0.026 0.000 0.988 350 V HN 0.666 nan 8.190 nan 0.000 0.473 351 V N 1.740 121.647 119.914 -0.012 0.000 3.182 351 V HA 0.720 4.942 4.120 0.170 0.000 0.308 351 V C -0.497 175.597 176.094 0.001 0.000 1.240 351 V CA -1.113 61.184 62.300 -0.005 0.000 1.063 351 V CB 2.118 33.941 31.823 0.000 0.000 1.076 351 V HN 0.904 nan 8.190 nan 0.000 0.446 352 E N 1.367 121.570 120.200 0.006 0.000 2.349 352 E HA 0.585 5.037 4.350 0.170 0.000 0.265 352 E C 0.382 177.007 176.600 0.042 0.000 1.064 352 E CA -0.235 56.176 56.400 0.018 0.000 0.886 352 E CB 1.088 30.794 29.700 0.010 0.000 1.036 352 E HN 1.149 nan 8.360 nan 0.000 0.413 353 G N 0.645 109.493 108.800 0.079 0.000 2.634 353 G HA2 0.048 4.110 3.960 0.170 0.000 0.255 353 G HA3 0.048 4.110 3.960 0.170 0.000 0.255 353 G C -0.032 174.922 174.900 0.091 0.000 1.205 353 G CA -0.545 44.639 45.100 0.139 0.000 0.884 353 G HN 0.612 nan 8.290 nan 0.000 0.549 354 N N -1.363 117.377 118.700 0.067 0.000 2.497 354 N HA 0.142 4.984 4.740 0.170 0.000 0.284 354 N C -0.753 174.665 175.510 -0.154 0.000 1.459 354 N CA -0.342 52.682 53.050 -0.043 0.000 0.899 354 N CB 0.071 38.508 38.487 -0.084 0.000 1.316 354 N HN 0.489 nan 8.380 nan 0.000 0.500 355 H N -1.146 117.810 119.070 -0.191 0.000 2.473 355 H HA 0.275 4.935 4.556 0.172 0.000 0.327 355 H C 1.040 176.236 175.328 -0.220 0.000 1.105 355 H CA -0.434 55.396 56.048 -0.364 0.000 1.280 355 H CB 1.824 30.992 29.762 -0.991 0.000 1.450 355 H HN -0.130 nan 8.280 nan 0.000 0.492 356 V N 3.218 123.089 119.914 -0.072 0.000 3.307 356 V HA 0.084 4.306 4.120 0.170 0.000 0.253 356 V C 0.005 176.123 176.094 0.040 0.000 1.149 356 V CA 0.472 62.771 62.300 -0.001 0.000 1.112 356 V CB 0.326 32.140 31.823 -0.014 0.000 0.777 356 V HN 0.407 nan 8.190 nan 0.000 0.464 357 V N -1.476 118.429 119.914 -0.015 0.000 3.012 357 V HA 0.464 4.686 4.120 0.170 0.000 0.307 357 V C -1.747 174.321 176.094 -0.043 0.000 1.166 357 V CA -1.021 61.311 62.300 0.052 0.000 0.974 357 V CB 2.321 34.176 31.823 0.054 0.000 1.040 357 V HN 0.166 nan 8.190 nan 0.000 0.428 358 Y N 2.381 122.715 120.300 0.057 0.000 2.328 358 Y HA 0.635 5.289 4.550 0.174 0.000 0.333 358 Y C 0.290 176.147 175.900 -0.072 0.000 0.958 358 Y CA -0.377 57.686 58.100 -0.062 0.000 1.167 358 Y CB 1.693 40.057 38.460 -0.161 0.000 1.151 358 Y HN 0.531 nan 8.280 nan 0.000 0.470 359 R N 4.354 124.845 120.500 -0.014 0.000 2.294 359 R HA 0.626 5.068 4.340 0.170 0.000 0.319 359 R C -1.444 174.784 176.300 -0.120 0.000 0.984 359 R CA -0.412 55.645 56.100 -0.071 0.000 0.861 359 R CB 0.554 30.797 30.300 -0.095 0.000 1.104 359 R HN 0.570 nan 8.270 nan 0.000 0.451 360 I N 1.880 122.270 120.570 -0.300 0.000 2.689 360 I HA 0.322 4.594 4.170 0.170 0.000 0.299 360 I C -0.349 175.460 176.117 -0.513 0.000 1.059 360 I CA -0.616 60.383 61.300 -0.502 0.000 1.055 360 I CB 1.822 39.153 38.000 -1.114 0.000 1.243 360 I HN 0.575 nan 8.210 nan 0.000 0.425 361 S N 3.231 118.738 115.700 -0.322 0.000 2.532 361 S HA 0.863 5.435 4.470 0.170 0.000 0.299 361 S C -0.606 173.850 174.600 -0.241 0.000 1.105 361 S CA -0.382 57.643 58.200 -0.292 0.000 1.018 361 S CB 1.490 64.473 63.200 -0.360 0.000 1.021 361 S HN 0.790 nan 8.310 nan 0.000 0.483 362 A N 4.989 127.727 122.820 -0.136 0.000 2.295 362 A HA 0.731 5.153 4.320 0.170 0.000 0.318 362 A C -2.004 175.587 177.584 0.012 0.000 1.134 362 A CA -1.776 50.245 52.037 -0.027 0.000 0.827 362 A CB 0.198 19.270 19.000 0.120 0.000 1.136 362 A HN 0.665 nan 8.150 nan 0.000 0.493 363 P HA -0.025 nan 4.420 nan 0.000 0.225 363 P C 0.036 177.373 177.300 0.060 0.000 1.148 363 P CA 1.676 64.817 63.100 0.069 0.000 0.779 363 P CB 0.114 31.891 31.700 0.130 0.000 0.780 364 S N -4.812 110.933 115.700 0.075 0.000 2.578 364 S HA 0.319 4.891 4.470 0.170 0.000 0.272 364 S C -2.597 172.046 174.600 0.072 0.000 1.145 364 S CA -1.220 57.017 58.200 0.061 0.000 0.835 364 S CB 1.321 64.560 63.200 0.065 0.000 1.104 364 S HN -0.258 nan 8.310 nan 0.000 0.458 365 P HA -0.157 nan 4.420 nan 0.000 0.216 365 P C 1.201 178.539 177.300 0.063 0.000 1.150 365 P CA 1.452 64.585 63.100 0.055 0.000 0.837 365 P CB 0.124 31.846 31.700 0.037 0.000 0.786 366 E N 0.351 120.584 120.200 0.056 0.000 2.072 366 E HA -0.183 4.269 4.350 0.170 0.000 0.191 366 E C 2.043 178.683 176.600 0.066 0.000 0.985 366 E CA 0.969 57.397 56.400 0.048 0.000 0.801 366 E CB -0.142 29.580 29.700 0.036 0.000 0.750 366 E HN 0.292 nan 8.360 nan 0.000 0.452 367 E N 0.405 120.667 120.200 0.104 0.000 2.150 367 E HA -0.188 4.265 4.350 0.170 0.000 0.193 367 E C 2.057 178.825 176.600 0.279 0.000 0.985 367 E CA 0.773 57.276 56.400 0.172 0.000 0.814 367 E CB 0.000 29.837 29.700 0.227 0.000 0.752 367 E HN 0.129 nan 8.360 nan 0.000 0.466 368 K N 1.194 121.731 120.400 0.228 0.000 2.025 368 K HA -0.212 4.210 4.320 0.170 0.000 0.207 368 K C 2.381 179.083 176.600 0.170 0.000 1.049 368 K CA 1.764 58.209 56.287 0.264 0.000 0.933 368 K CB -0.059 32.565 32.500 0.206 0.000 0.714 368 K HN 0.095 nan 8.250 nan 0.000 0.438 369 E N 1.739 121.998 120.200 0.098 0.000 2.058 369 E HA -0.260 4.192 4.350 0.170 0.000 0.194 369 E C 1.737 178.342 176.600 0.009 0.000 0.997 369 E CA 1.920 58.343 56.400 0.038 0.000 0.801 369 E CB -0.756 28.959 29.700 0.025 0.000 0.746 369 E HN 0.706 nan 8.360 nan 0.000 0.450 370 E N -1.034 119.169 120.200 0.005 0.000 2.058 370 E HA -0.177 4.275 4.350 0.170 0.000 0.194 370 E C 2.101 178.625 176.600 -0.127 0.000 0.997 370 E CA 1.287 57.634 56.400 -0.089 0.000 0.801 370 E CB -0.300 29.311 29.700 -0.148 0.000 0.746 370 E HN 0.772 nan 8.360 nan 0.000 0.450 371 W N 0.788 122.039 121.300 -0.081 0.000 2.381 371 W HA -0.087 4.671 4.660 0.164 0.000 0.301 371 W C 2.439 178.794 176.519 -0.272 0.000 1.205 371 W CA 0.787 58.051 57.345 -0.136 0.000 1.285 371 W CB -0.115 29.307 29.460 -0.064 0.000 1.133 371 W HN 0.027 nan 8.180 nan 0.000 0.521 372 M N 0.424 119.963 119.600 -0.102 0.000 2.175 372 M HA -0.152 4.430 4.480 0.170 0.000 0.264 372 M C 2.464 178.679 176.300 -0.142 0.000 1.063 372 M CA 2.077 57.221 55.300 -0.260 0.000 1.119 372 M CB -0.973 31.477 32.600 -0.249 0.000 1.377 372 M HN 0.031 nan 8.290 nan 0.000 0.415 373 K N 0.225 120.568 120.400 -0.096 0.000 2.057 373 K HA -0.065 4.357 4.320 0.170 0.000 0.206 373 K C 1.895 178.436 176.600 -0.097 0.000 1.050 373 K CA 2.053 58.288 56.287 -0.087 0.000 0.935 373 K CB -1.269 31.186 32.500 -0.075 0.000 0.715 373 K HN 0.325 nan 8.250 nan 0.000 0.439 374 S N 0.468 116.102 115.700 -0.110 0.000 2.368 374 S HA 0.005 4.577 4.470 0.170 0.000 0.224 374 S C 2.061 176.620 174.600 -0.070 0.000 1.029 374 S CA 1.279 59.411 58.200 -0.113 0.000 0.988 374 S CB -0.284 62.800 63.200 -0.193 0.000 0.838 374 S HN 0.485 nan 8.310 nan 0.000 0.462 375 I N 1.232 121.775 120.570 -0.044 0.000 2.252 375 I HA -0.184 4.088 4.170 0.170 0.000 0.245 375 I C 2.319 178.383 176.117 -0.087 0.000 1.102 375 I CA 1.149 62.426 61.300 -0.038 0.000 1.385 375 I CB -0.273 37.694 38.000 -0.054 0.000 1.064 375 I HN 0.231 nan 8.210 nan 0.000 0.414 376 K N 0.948 121.282 120.400 -0.111 0.000 2.057 376 K HA -0.107 4.316 4.320 0.170 0.000 0.206 376 K C 2.274 178.775 176.600 -0.165 0.000 1.050 376 K CA 1.430 57.639 56.287 -0.131 0.000 0.935 376 K CB -0.212 32.225 32.500 -0.105 0.000 0.715 376 K HN 0.280 nan 8.250 nan 0.000 0.439 377 A N 0.843 123.586 122.820 -0.129 0.000 1.898 377 A HA -0.178 4.244 4.320 0.170 0.000 0.216 377 A C 2.224 179.731 177.584 -0.129 0.000 1.181 377 A CA 1.966 53.928 52.037 -0.126 0.000 0.620 377 A CB -0.665 18.279 19.000 -0.093 0.000 0.819 377 A HN 0.262 nan 8.150 nan 0.000 0.442 378 S N -0.329 115.311 115.700 -0.100 0.000 2.356 378 S HA -0.128 4.444 4.470 0.170 0.000 0.223 378 S C 1.928 176.469 174.600 -0.099 0.000 1.032 378 S CA 1.511 59.669 58.200 -0.070 0.000 1.005 378 S CB -0.504 62.679 63.200 -0.028 0.000 0.867 378 S HN 0.484 nan 8.310 nan 0.000 0.449 379 I N 1.752 122.237 120.570 -0.141 0.000 2.179 379 I HA -0.150 4.122 4.170 0.170 0.000 0.242 379 I C 2.658 178.536 176.117 -0.399 0.000 1.088 379 I CA 1.521 62.712 61.300 -0.180 0.000 1.357 379 I CB -0.506 37.395 38.000 -0.166 0.000 1.051 379 I HN 0.465 nan 8.210 nan 0.000 0.409 380 S N 0.585 115.898 115.700 -0.645 0.000 2.481 380 S HA -0.154 4.418 4.470 0.170 0.000 0.231 380 S C 2.052 176.432 174.600 -0.366 0.000 0.996 380 S CA 0.463 58.037 58.200 -1.044 0.000 0.942 380 S CB -0.427 62.296 63.200 -0.794 0.000 0.768 380 S HN 0.405 nan 8.310 nan 0.000 0.520 381 R N 1.489 121.869 120.500 -0.200 0.000 2.189 381 R HA 0.032 4.474 4.340 0.170 0.000 0.218 381 R C -0.129 176.166 176.300 -0.009 0.000 1.074 381 R CA 0.711 56.766 56.100 -0.075 0.000 0.991 381 R CB -0.432 29.834 30.300 -0.058 0.000 0.883 381 R HN 0.434 nan 8.270 nan 0.000 0.457 382 D N 0.299 120.708 120.400 0.014 0.000 2.425 382 D HA 0.017 4.759 4.640 0.170 0.000 0.247 382 D C -1.687 174.700 176.300 0.145 0.000 1.147 382 D CA -1.581 52.486 54.000 0.111 0.000 0.879 382 D CB 1.577 42.473 40.800 0.160 0.000 1.179 382 D HN -0.048 nan 8.370 nan 0.000 0.456 383 P HA -0.090 nan 4.420 nan 0.000 0.219 383 P C 0.435 177.639 177.300 -0.160 0.000 1.146 383 P CA 0.994 64.055 63.100 -0.066 0.000 0.808 383 P CB 0.061 31.652 31.700 -0.181 0.000 0.779 384 F N -3.887 116.109 119.950 0.078 0.000 2.765 384 F HA 0.097 4.638 4.527 0.023 0.000 0.302 384 F C 2.064 177.920 175.800 0.093 0.000 1.111 384 F CA -0.167 57.873 58.000 0.067 0.000 1.359 384 F CB -0.907 38.123 39.000 0.051 0.000 1.097 384 F HN -0.119 nan 8.300 nan 0.000 0.577 385 Y N 1.633 122.012 120.300 0.132 0.000 2.207 385 Y HA -0.169 4.474 4.550 0.155 0.000 0.287 385 Y C 0.545 176.473 175.900 0.047 0.000 1.156 385 Y CA 1.385 59.531 58.100 0.075 0.000 1.182 385 Y CB -0.523 37.962 38.460 0.043 0.000 0.979 385 Y HN 0.207 nan 8.280 nan 0.000 0.521 386 D N 0.000 120.372 120.400 -0.046 0.000 6.856 386 D HA 0.000 4.742 4.640 0.170 0.000 0.175 386 D CA 0.000 53.916 54.000 -0.140 0.000 0.868 386 D CB 0.000 40.706 40.800 -0.157 0.000 0.688 386 D HN 0.000 nan 8.370 nan 0.000 0.683