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 3cbx_1_B DATA FIRST_RESID 261 DATA SEQUENCE SHMNIITVTL NMEKYNFLGI SIVGQSXXXX XGGIYIGSIM KGGAVAADGR DATA SEQUENCE IEPGDMLLQV NDMNFENMSN DDAVRVLRDI VHKPGPIVLT VAKSGGGWKW DATA SEQUENCE YGWF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 261 S C 0.000 174.325 174.600 -0.458 0.000 1.055 261 S CA 0.000 58.080 58.200 -0.201 0.000 1.107 261 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 262 H N 1.402 120.481 119.070 0.016 0.000 2.679 262 H HA 0.480 5.188 4.556 0.254 0.000 0.360 262 H C -0.605 174.735 175.328 0.020 0.000 1.105 262 H CA -0.717 55.343 56.048 0.021 0.000 1.196 262 H CB 1.809 31.581 29.762 0.017 0.000 1.636 262 H HN 0.556 nan 8.280 nan 0.000 0.531 263 M N 2.972 122.656 119.600 0.141 0.000 2.185 263 M HA 0.132 4.765 4.480 0.255 0.000 0.357 263 M C 0.110 176.469 176.300 0.099 0.000 1.260 263 M CA 0.160 55.517 55.300 0.094 0.000 1.124 263 M CB 0.013 32.656 32.600 0.071 0.000 1.600 263 M HN 0.687 nan 8.290 nan 0.000 0.467 264 N N 4.175 122.916 118.700 0.068 0.000 2.573 264 N HA -0.175 4.718 4.740 0.255 0.000 0.280 264 N C -1.758 173.775 175.510 0.039 0.000 1.187 264 N CA 0.546 53.625 53.050 0.049 0.000 0.717 264 N CB -0.871 37.644 38.487 0.046 0.000 0.899 264 N HN 0.754 nan 8.380 nan 0.000 0.546 265 I N 3.282 123.867 120.570 0.025 0.000 2.365 265 I HA 0.370 4.693 4.170 0.255 0.000 0.291 265 I C 1.133 177.241 176.117 -0.015 0.000 1.004 265 I CA -0.900 60.390 61.300 -0.017 0.000 1.311 265 I CB 0.682 38.660 38.000 -0.037 0.000 1.401 265 I HN 0.318 nan 8.210 nan 0.000 0.491 266 I N 2.019 122.574 120.570 -0.024 0.000 2.646 266 I HA 0.561 4.884 4.170 0.255 0.000 0.299 266 I C -0.545 175.554 176.117 -0.031 0.000 1.036 266 I CA -0.441 60.848 61.300 -0.019 0.000 1.074 266 I CB 2.202 40.198 38.000 -0.007 0.000 1.258 266 I HN 0.275 nan 8.210 nan 0.000 0.430 267 T N 4.605 119.143 114.554 -0.026 0.000 2.749 267 T HA 0.509 5.011 4.350 0.255 0.000 0.287 267 T C -0.336 174.351 174.700 -0.022 0.000 0.970 267 T CA -0.398 61.684 62.100 -0.031 0.000 0.980 267 T CB 1.380 70.230 68.868 -0.029 0.000 0.924 267 T HN 0.416 nan 8.240 nan 0.000 0.456 268 V N 4.373 124.273 119.914 -0.023 0.000 2.349 268 V HA 0.323 4.596 4.120 0.255 0.000 0.284 268 V C 0.310 176.396 176.094 -0.014 0.000 1.014 268 V CA -0.737 61.553 62.300 -0.016 0.000 0.826 268 V CB 1.490 33.304 31.823 -0.015 0.000 1.009 268 V HN 0.921 nan 8.190 nan 0.000 0.431 269 T N 7.129 121.678 114.554 -0.008 0.000 2.743 269 T HA 0.584 5.087 4.350 0.255 0.000 0.293 269 T C -0.164 174.540 174.700 0.007 0.000 0.945 269 T CA -0.086 62.012 62.100 -0.002 0.000 1.030 269 T CB 0.400 69.268 68.868 -0.000 0.000 0.912 269 T HN 0.336 nan 8.240 nan 0.000 0.483 270 L N 3.993 125.223 121.223 0.012 0.000 2.307 270 L HA 0.451 4.944 4.340 0.255 0.000 0.284 270 L C 0.651 177.551 176.870 0.051 0.000 1.023 270 L CA -1.006 53.849 54.840 0.025 0.000 0.810 270 L CB 0.948 43.013 42.059 0.011 0.000 1.231 270 L HN 0.473 nan 8.230 nan 0.000 0.423 271 N N 4.080 122.828 118.700 0.079 0.000 2.401 271 N HA 0.136 5.029 4.740 0.255 0.000 0.255 271 N C 0.027 175.628 175.510 0.151 0.000 1.110 271 N CA -0.179 52.926 53.050 0.093 0.000 0.949 271 N CB 1.022 39.560 38.487 0.086 0.000 1.110 271 N HN 0.543 nan 8.380 nan 0.000 0.490 272 M N 2.294 121.959 119.600 0.109 0.000 2.549 272 M HA 0.139 4.772 4.480 0.255 0.000 0.273 272 M C 0.901 177.243 176.300 0.070 0.000 1.213 272 M CA -0.030 55.347 55.300 0.127 0.000 0.976 272 M CB -0.053 32.599 32.600 0.087 0.000 1.457 272 M HN 0.489 nan 8.290 nan 0.000 0.485 273 E N 0.548 120.769 120.200 0.035 0.000 2.140 273 E HA -0.035 4.468 4.350 0.255 0.000 0.191 273 E C 1.591 178.132 176.600 -0.100 0.000 0.973 273 E CA 0.704 57.089 56.400 -0.026 0.000 0.829 273 E CB 0.319 30.003 29.700 -0.027 0.000 0.781 273 E HN 0.446 nan 8.360 nan 0.000 0.466 274 K N -0.477 119.815 120.400 -0.181 0.000 2.418 274 K HA 0.005 4.478 4.320 0.255 0.000 0.195 274 K C -0.230 175.944 176.600 -0.709 0.000 1.035 274 K CA 0.329 56.326 56.287 -0.482 0.000 1.003 274 K CB 0.381 32.474 32.500 -0.677 0.000 0.793 274 K HN -0.045 nan 8.250 nan 0.000 0.494 275 Y N -1.121 119.156 120.300 -0.039 0.000 2.536 275 Y HA 0.244 4.947 4.550 0.256 0.000 0.347 275 Y C 0.671 176.503 175.900 -0.113 0.000 1.000 275 Y CA -1.212 56.856 58.100 -0.053 0.000 1.051 275 Y CB 1.421 39.874 38.460 -0.011 0.000 1.259 275 Y HN -0.209 nan 8.280 nan 0.000 0.468 276 N N 0.463 119.127 118.700 -0.060 0.000 2.387 276 N HA 0.095 4.988 4.740 0.255 0.000 0.176 276 N C -0.847 174.409 175.510 -0.424 0.000 1.022 276 N CA 0.873 53.694 53.050 -0.382 0.000 0.883 276 N CB 0.261 38.284 38.487 -0.775 0.000 1.019 276 N HN 0.357 nan 8.380 nan 0.000 0.435 277 F N -0.743 119.267 119.950 0.101 0.000 2.611 277 F HA 0.413 5.094 4.527 0.255 0.000 0.324 277 F C 1.341 177.164 175.800 0.039 0.000 1.061 277 F CA -0.906 57.133 58.000 0.066 0.000 0.954 277 F CB 0.897 39.923 39.000 0.044 0.000 1.301 277 F HN -0.309 nan 8.300 nan 0.000 0.482 278 L N 1.257 122.625 121.223 0.242 0.000 2.156 278 L HA 0.122 4.615 4.340 0.255 0.000 0.208 278 L C 1.303 178.198 176.870 0.041 0.000 1.095 278 L CA 1.065 55.958 54.840 0.088 0.000 0.770 278 L CB -0.684 41.413 42.059 0.063 0.000 0.914 278 L HN 1.001 nan 8.230 nan 0.000 0.439 279 G N 1.681 110.530 108.800 0.082 0.000 2.289 279 G HA2 -0.260 3.853 3.960 0.255 0.000 0.280 279 G HA3 -0.260 3.853 3.960 0.255 0.000 0.280 279 G C -0.039 174.847 174.900 -0.023 0.000 1.089 279 G CA 0.497 45.611 45.100 0.023 0.000 0.939 279 G HN 0.488 nan 8.290 nan 0.000 0.499 280 I N -2.424 118.129 120.570 -0.029 0.000 2.730 280 I HA 0.883 5.206 4.170 0.255 0.000 0.298 280 I C 0.132 176.215 176.117 -0.056 0.000 1.089 280 I CA -0.816 60.461 61.300 -0.039 0.000 1.041 280 I CB 2.391 40.377 38.000 -0.023 0.000 1.235 280 I HN 0.330 nan 8.210 nan 0.000 0.423 281 S N 5.641 121.303 115.700 -0.064 0.000 2.608 281 S HA 0.738 5.361 4.470 0.255 0.000 0.291 281 S C -0.532 174.036 174.600 -0.053 0.000 1.146 281 S CA -0.734 57.425 58.200 -0.070 0.000 1.043 281 S CB 1.794 64.941 63.200 -0.088 0.000 1.037 281 S HN 0.548 nan 8.310 nan 0.000 0.520 282 I N 2.610 123.150 120.570 -0.051 0.000 2.465 282 I HA 0.474 4.797 4.170 0.255 0.000 0.291 282 I C -0.412 175.687 176.117 -0.030 0.000 1.014 282 I CA -0.815 60.463 61.300 -0.036 0.000 1.093 282 I CB 1.702 39.671 38.000 -0.052 0.000 1.267 282 I HN 0.790 nan 8.210 nan 0.000 0.431 283 V N 2.356 122.271 119.914 0.002 0.000 2.656 283 V HA 1.029 5.302 4.120 0.255 0.000 0.307 283 V C -0.133 176.012 176.094 0.085 0.000 1.051 283 V CA -0.427 61.880 62.300 0.011 0.000 0.893 283 V CB 1.519 33.327 31.823 -0.026 0.000 0.999 283 V HN 0.833 nan 8.190 nan 0.000 0.426 284 G N 2.685 111.520 108.800 0.058 0.000 2.481 284 G HA2 0.642 4.755 3.960 0.255 0.000 0.315 284 G HA3 0.642 4.755 3.960 0.255 0.000 0.315 284 G C -1.423 173.533 174.900 0.095 0.000 1.231 284 G CA -0.740 44.417 45.100 0.096 0.000 0.968 284 G HN 0.990 nan 8.290 nan 0.000 0.482 285 Q N 0.157 120.046 119.800 0.149 0.000 2.340 285 Q HA 0.598 5.090 4.340 0.255 0.000 0.268 285 Q C -0.427 175.622 176.000 0.082 0.000 1.031 285 Q CA -0.408 55.456 55.803 0.101 0.000 0.804 285 Q CB 1.646 30.459 28.738 0.125 0.000 1.286 285 Q HN 0.914 nan 8.270 nan 0.000 0.448 293 G N -0.352 108.484 108.800 0.059 0.000 2.408 293 G HA2 0.422 4.535 3.960 0.255 0.000 0.682 293 G HA3 0.422 4.535 3.960 0.255 0.000 0.682 293 G C -0.571 174.237 174.900 -0.153 0.000 1.303 293 G CA -0.179 44.874 45.100 -0.079 0.000 0.966 293 G HN 1.522 nan 8.290 nan 0.000 0.560 294 I N -2.227 118.161 120.570 -0.304 0.000 2.460 294 I HA 0.874 5.197 4.170 0.255 0.000 0.298 294 I C -0.761 175.089 176.117 -0.446 0.000 0.989 294 I CA -1.264 59.888 61.300 -0.247 0.000 1.173 294 I CB 1.728 39.616 38.000 -0.186 0.000 1.338 294 I HN 0.521 nan 8.210 nan 0.000 0.456 295 Y N 4.409 124.684 120.300 -0.042 0.000 2.570 295 Y HA 0.540 5.244 4.550 0.258 0.000 0.345 295 Y C -0.049 175.814 175.900 -0.061 0.000 1.014 295 Y CA -1.201 56.871 58.100 -0.046 0.000 1.063 295 Y CB 1.751 40.166 38.460 -0.076 0.000 1.272 295 Y HN 0.353 nan 8.280 nan 0.000 0.477 296 I N 2.229 122.860 120.570 0.101 0.000 2.436 296 I HA 0.080 4.403 4.170 0.255 0.000 0.289 296 I C 1.124 177.231 176.117 -0.016 0.000 1.083 296 I CA 0.438 61.755 61.300 0.027 0.000 1.372 296 I CB 0.272 38.285 38.000 0.022 0.000 1.408 296 I HN 1.006 nan 8.210 nan 0.000 0.516 297 G N 5.459 114.230 108.800 -0.048 0.000 2.447 297 G HA2 0.055 4.168 3.960 0.255 0.000 0.211 297 G HA3 0.055 4.168 3.960 0.255 0.000 0.211 297 G C 0.415 175.250 174.900 -0.109 0.000 1.184 297 G CA 0.595 45.635 45.100 -0.101 0.000 0.813 297 G HN 0.642 nan 8.290 nan 0.000 0.540 298 S N -1.297 114.348 115.700 -0.090 0.000 2.607 298 S HA 0.718 5.341 4.470 0.255 0.000 0.273 298 S C -1.308 173.254 174.600 -0.064 0.000 1.148 298 S CA -0.877 57.270 58.200 -0.088 0.000 0.833 298 S CB 2.035 65.153 63.200 -0.137 0.000 1.130 298 S HN 0.123 nan 8.310 nan 0.000 0.470 299 I N 1.509 122.048 120.570 -0.053 0.000 2.466 299 I HA 0.390 4.713 4.170 0.255 0.000 0.289 299 I C -0.562 175.529 176.117 -0.042 0.000 1.026 299 I CA -0.609 60.666 61.300 -0.041 0.000 1.078 299 I CB 2.019 40.004 38.000 -0.026 0.000 1.249 299 I HN 0.675 nan 8.210 nan 0.000 0.429 300 M N 6.424 126.000 119.600 -0.040 0.000 2.144 300 M HA 0.290 4.922 4.480 0.255 0.000 0.356 300 M C 0.048 176.339 176.300 -0.015 0.000 1.217 300 M CA -0.423 54.860 55.300 -0.029 0.000 1.087 300 M CB 0.811 33.397 32.600 -0.023 0.000 1.609 300 M HN 0.475 nan 8.290 nan 0.000 0.467 301 K N 3.256 123.652 120.400 -0.007 0.000 2.489 301 K HA 0.136 4.609 4.320 0.255 0.000 0.278 301 K C 0.867 177.480 176.600 0.023 0.000 1.000 301 K CA 1.441 57.730 56.287 0.004 0.000 1.012 301 K CB 0.181 32.686 32.500 0.008 0.000 0.903 301 K HN 0.958 nan 8.250 nan 0.000 0.485 302 G N 2.269 111.086 108.800 0.028 0.000 2.184 302 G HA2 -0.253 3.860 3.960 0.255 0.000 0.264 302 G HA3 -0.253 3.860 3.960 0.255 0.000 0.264 302 G C 0.419 175.369 174.900 0.085 0.000 0.975 302 G CA 0.145 45.290 45.100 0.075 0.000 0.642 302 G HN 0.956 nan 8.290 nan 0.000 0.536 303 G N -1.118 107.665 108.800 -0.028 0.000 2.563 303 G HA2 0.674 4.787 3.960 0.255 0.000 0.283 303 G HA3 0.674 4.787 3.960 0.255 0.000 0.283 303 G C 1.355 175.894 174.900 -0.601 0.000 1.309 303 G CA 0.847 45.867 45.100 -0.134 0.000 1.022 303 G HN 1.211 nan 8.290 nan 0.000 0.501 304 A N -1.137 121.216 122.820 -0.777 0.000 1.877 304 A HA -0.011 4.461 4.320 0.255 0.000 0.216 304 A C 2.512 179.837 177.584 -0.431 0.000 1.186 304 A CA 2.080 53.546 52.037 -0.951 0.000 0.620 304 A CB -0.697 18.047 19.000 -0.427 0.000 0.822 304 A HN 0.497 nan 8.150 nan 0.000 0.443 305 V N -0.297 119.477 119.914 -0.235 0.000 2.323 305 V HA -0.180 4.093 4.120 0.255 0.000 0.244 305 V C 3.055 179.083 176.094 -0.110 0.000 1.041 305 V CA 1.777 64.002 62.300 -0.125 0.000 1.025 305 V CB -1.199 30.583 31.823 -0.069 0.000 0.656 305 V HN 0.610 nan 8.190 nan 0.000 0.451 306 A N 0.107 122.858 122.820 -0.115 0.000 1.908 306 A HA -0.151 4.321 4.320 0.255 0.000 0.218 306 A C 2.405 179.946 177.584 -0.073 0.000 1.181 306 A CA 2.207 54.200 52.037 -0.074 0.000 0.627 306 A CB -0.752 18.215 19.000 -0.055 0.000 0.818 306 A HN 0.568 nan 8.150 nan 0.000 0.445 307 A N -0.170 122.569 122.820 -0.135 0.000 1.898 307 A HA -0.165 4.308 4.320 0.255 0.000 0.216 307 A C 1.822 179.383 177.584 -0.038 0.000 1.181 307 A CA 2.048 54.044 52.037 -0.069 0.000 0.620 307 A CB -0.723 18.216 19.000 -0.102 0.000 0.819 307 A HN 0.610 nan 8.150 nan 0.000 0.442 308 D N -1.982 118.373 120.400 -0.076 0.000 2.117 308 D HA 0.082 4.875 4.640 0.255 0.000 0.197 308 D C 1.487 177.777 176.300 -0.018 0.000 0.987 308 D CA 2.546 56.525 54.000 -0.035 0.000 0.829 308 D CB -0.167 40.605 40.800 -0.046 0.000 0.961 308 D HN 0.635 nan 8.370 nan 0.000 0.460 309 G N -0.411 108.375 108.800 -0.023 0.000 2.225 309 G HA2 -0.386 3.727 3.960 0.255 0.000 0.254 309 G HA3 -0.386 3.727 3.960 0.255 0.000 0.254 309 G C 1.361 176.261 174.900 -0.000 0.000 0.988 309 G CA 0.517 45.612 45.100 -0.008 0.000 0.625 309 G HN 0.379 nan 8.290 nan 0.000 0.527 310 R N -0.294 120.205 120.500 -0.002 0.000 2.100 310 R HA 0.342 4.834 4.340 0.255 0.000 0.220 310 R C 1.336 177.643 176.300 0.011 0.000 1.091 310 R CA 0.547 56.650 56.100 0.005 0.000 0.986 310 R CB 0.071 30.373 30.300 0.002 0.000 0.888 310 R HN 0.480 nan 8.270 nan 0.000 0.444 311 I N 1.547 122.121 120.570 0.006 0.000 2.575 311 I HA 0.034 4.357 4.170 0.255 0.000 0.285 311 I C 0.001 176.133 176.117 0.026 0.000 1.085 311 I CA 0.315 61.624 61.300 0.015 0.000 1.403 311 I CB 1.031 39.033 38.000 0.004 0.000 1.409 311 I HN 0.084 nan 8.210 nan 0.000 0.557 312 E N 6.237 126.465 120.200 0.048 0.000 2.312 312 E HA 0.399 4.902 4.350 0.255 0.000 0.267 312 E C -2.495 174.155 176.600 0.082 0.000 0.894 312 E CA -2.111 54.330 56.400 0.069 0.000 0.773 312 E CB 1.687 31.443 29.700 0.093 0.000 1.241 312 E HN 0.268 nan 8.360 nan 0.000 0.432 313 P HA -0.034 nan 4.420 nan 0.000 0.264 313 P C 0.569 177.918 177.300 0.083 0.000 1.183 313 P CA 1.149 64.278 63.100 0.049 0.000 0.763 313 P CB 0.404 32.133 31.700 0.048 0.000 0.807 314 G N 1.664 110.442 108.800 -0.037 0.000 2.213 314 G HA2 -0.189 3.924 3.960 0.255 0.000 0.236 314 G HA3 -0.189 3.924 3.960 0.255 0.000 0.236 314 G C 0.025 175.046 174.900 0.202 0.000 0.991 314 G CA -0.276 44.804 45.100 -0.034 0.000 0.629 314 G HN 0.499 nan 8.290 nan 0.000 0.517 315 D N 0.485 120.990 120.400 0.175 0.000 2.382 315 D HA 0.425 5.218 4.640 0.255 0.000 0.240 315 D C 0.739 177.135 176.300 0.159 0.000 1.146 315 D CA 0.227 54.324 54.000 0.161 0.000 0.897 315 D CB 0.772 41.625 40.800 0.088 0.000 1.197 315 D HN 0.384 nan 8.370 nan 0.000 0.432 316 M N 2.257 121.896 119.600 0.065 0.000 2.238 316 M HA 0.257 4.890 4.480 0.255 0.000 0.350 316 M C -1.289 174.921 176.300 -0.151 0.000 1.138 316 M CA -1.004 54.178 55.300 -0.197 0.000 1.040 316 M CB 1.116 33.545 32.600 -0.285 0.000 1.639 316 M HN 0.161 nan 8.290 nan 0.000 0.451 317 L N 6.346 127.481 121.223 -0.148 0.000 2.260 317 L HA 0.302 4.795 4.340 0.255 0.000 0.289 317 L C -0.392 176.509 176.870 0.052 0.000 1.057 317 L CA 0.375 55.205 54.840 -0.015 0.000 0.811 317 L CB 0.697 42.795 42.059 0.066 0.000 1.184 317 L HN 0.937 nan 8.230 nan 0.000 0.429 318 L N 3.098 124.291 121.223 -0.050 0.000 2.357 318 L HA 0.320 4.813 4.340 0.255 0.000 0.211 318 L C 0.537 177.234 176.870 -0.289 0.000 1.075 318 L CA 0.166 54.944 54.840 -0.103 0.000 0.830 318 L CB 0.111 42.041 42.059 -0.216 0.000 0.996 318 L HN 0.694 nan 8.230 nan 0.000 0.467 319 Q N -0.446 119.083 119.800 -0.452 0.000 2.426 319 Q HA 0.472 4.964 4.340 0.255 0.000 0.278 319 Q C -1.940 173.712 176.000 -0.579 0.000 1.007 319 Q CA -0.294 55.076 55.803 -0.723 0.000 0.850 319 Q CB 3.447 31.954 28.738 -0.384 0.000 1.427 319 Q HN -0.167 nan 8.270 nan 0.000 0.391 320 V N 4.450 123.984 119.914 -0.633 0.000 2.577 320 V HA 0.522 4.794 4.120 0.255 0.000 0.303 320 V C -0.447 175.538 176.094 -0.183 0.000 1.042 320 V CA -0.008 62.141 62.300 -0.252 0.000 0.872 320 V CB 1.448 33.236 31.823 -0.057 0.000 0.998 320 V HN 1.069 nan 8.190 nan 0.000 0.423 321 N N 4.473 123.105 118.700 -0.113 0.000 1.241 321 N HA -0.249 4.643 4.740 0.255 0.000 0.135 321 N C 0.587 176.038 175.510 -0.100 0.000 0.723 321 N CA 2.020 55.023 53.050 -0.078 0.000 0.950 321 N CB -0.773 37.688 38.487 -0.043 0.000 1.215 321 N HN 1.030 nan 8.380 nan 0.000 0.520 322 D N 0.390 120.743 120.400 -0.079 0.000 2.358 322 D HA 0.071 4.864 4.640 0.255 0.000 0.224 322 D C -0.084 176.159 176.300 -0.095 0.000 1.123 322 D CA 0.264 54.218 54.000 -0.077 0.000 0.833 322 D CB -0.171 40.602 40.800 -0.045 0.000 0.946 322 D HN 0.309 nan 8.370 nan 0.000 0.505 323 M N 1.404 120.915 119.600 -0.148 0.000 2.036 323 M HA 0.222 4.855 4.480 0.255 0.000 0.337 323 M C -0.199 175.885 176.300 -0.360 0.000 1.012 323 M CA -0.449 54.760 55.300 -0.151 0.000 0.962 323 M CB 0.933 33.510 32.600 -0.039 0.000 1.423 323 M HN -0.086 nan 8.290 nan 0.000 0.405 324 N N 2.295 120.861 118.700 -0.224 0.000 2.472 324 N HA 0.199 5.092 4.740 0.255 0.000 0.277 324 N C -0.283 175.179 175.510 -0.079 0.000 1.081 324 N CA -0.038 52.861 53.050 -0.251 0.000 0.973 324 N CB 0.931 39.348 38.487 -0.117 0.000 1.105 324 N HN 0.322 nan 8.380 nan 0.000 0.470 325 F N 1.868 121.794 119.950 -0.039 0.000 2.789 325 F HA 0.173 4.852 4.527 0.254 0.000 0.300 325 F C 1.839 177.621 175.800 -0.030 0.000 1.132 325 F CA 0.003 57.978 58.000 -0.041 0.000 1.404 325 F CB -0.136 38.827 39.000 -0.061 0.000 1.114 325 F HN 0.566 nan 8.300 nan 0.000 0.584 326 E N 0.046 120.326 120.200 0.133 0.000 2.338 326 E HA -0.082 4.421 4.350 0.255 0.000 0.197 326 E C 0.583 177.227 176.600 0.072 0.000 1.007 326 E CA 0.622 57.078 56.400 0.092 0.000 0.849 326 E CB -0.103 29.642 29.700 0.075 0.000 0.774 326 E HN 0.293 nan 8.360 nan 0.000 0.506 327 N N 0.128 118.872 118.700 0.072 0.000 2.401 327 N HA 0.187 5.080 4.740 0.255 0.000 0.264 327 N C -0.699 174.843 175.510 0.054 0.000 1.238 327 N CA 0.084 53.165 53.050 0.052 0.000 0.889 327 N CB 0.949 39.459 38.487 0.038 0.000 1.196 327 N HN 0.101 nan 8.380 nan 0.000 0.511 328 M N 0.700 120.340 119.600 0.066 0.000 2.501 328 M HA 0.265 4.898 4.480 0.255 0.000 0.293 328 M C -0.307 175.999 176.300 0.011 0.000 1.192 328 M CA -0.528 54.803 55.300 0.050 0.000 0.886 328 M CB 2.168 34.830 32.600 0.104 0.000 1.710 328 M HN 0.073 nan 8.290 nan 0.000 0.457 329 S N 2.007 117.699 115.700 -0.013 0.000 2.589 329 S HA 0.210 4.833 4.470 0.255 0.000 0.265 329 S C 0.519 175.070 174.600 -0.082 0.000 1.342 329 S CA -0.360 57.820 58.200 -0.033 0.000 1.005 329 S CB 0.587 63.770 63.200 -0.028 0.000 0.909 329 S HN 0.813 nan 8.310 nan 0.000 0.555 330 N N 1.569 120.219 118.700 -0.083 0.000 2.166 330 N HA -0.092 4.800 4.740 0.255 0.000 0.186 330 N C 1.009 176.430 175.510 -0.148 0.000 1.019 330 N CA 1.445 54.415 53.050 -0.132 0.000 0.856 330 N CB -0.717 37.719 38.487 -0.085 0.000 0.993 330 N HN 0.674 nan 8.380 nan 0.000 0.426 331 D N 0.882 121.224 120.400 -0.097 0.000 2.117 331 D HA -0.098 4.695 4.640 0.255 0.000 0.197 331 D C 1.224 177.460 176.300 -0.107 0.000 0.987 331 D CA 0.921 54.868 54.000 -0.088 0.000 0.829 331 D CB -0.261 40.507 40.800 -0.055 0.000 0.961 331 D HN 0.196 nan 8.370 nan 0.000 0.460 332 D N 0.249 120.589 120.400 -0.099 0.000 2.117 332 D HA -0.057 4.735 4.640 0.255 0.000 0.198 332 D C 2.026 178.233 176.300 -0.156 0.000 0.982 332 D CA 1.210 55.157 54.000 -0.089 0.000 0.828 332 D CB -0.381 40.391 40.800 -0.047 0.000 0.967 332 D HN 0.116 nan 8.370 nan 0.000 0.464 333 A N 0.636 123.282 122.820 -0.289 0.000 1.892 333 A HA -0.193 4.280 4.320 0.255 0.000 0.218 333 A C 2.522 179.770 177.584 -0.560 0.000 1.188 333 A CA 1.612 53.233 52.037 -0.694 0.000 0.631 333 A CB -0.891 17.420 19.000 -1.149 0.000 0.822 333 A HN 0.165 nan 8.150 nan 0.000 0.447 334 V N -0.279 119.420 119.914 -0.358 0.000 2.358 334 V HA -0.249 4.023 4.120 0.255 0.000 0.246 334 V C 2.654 178.656 176.094 -0.153 0.000 1.047 334 V CA 2.237 64.399 62.300 -0.230 0.000 1.035 334 V CB -0.786 30.938 31.823 -0.166 0.000 0.658 334 V HN 0.526 nan 8.190 nan 0.000 0.452 335 R N -0.562 119.860 120.500 -0.130 0.000 2.075 335 R HA -0.103 4.390 4.340 0.255 0.000 0.232 335 R C 2.262 178.512 176.300 -0.083 0.000 1.126 335 R CA 1.291 57.334 56.100 -0.095 0.000 0.963 335 R CB -0.547 29.711 30.300 -0.069 0.000 0.858 335 R HN 0.385 nan 8.270 nan 0.000 0.435 336 V N 1.567 121.448 119.914 -0.055 0.000 2.282 336 V HA -0.270 4.003 4.120 0.255 0.000 0.249 336 V C 2.228 178.334 176.094 0.021 0.000 1.057 336 V CA 1.749 64.057 62.300 0.015 0.000 1.032 336 V CB -0.496 31.404 31.823 0.129 0.000 0.645 336 V HN 0.252 nan 8.190 nan 0.000 0.447 337 L N 0.113 121.344 121.223 0.014 0.000 2.017 337 L HA -0.157 4.336 4.340 0.255 0.000 0.208 337 L C 2.603 179.449 176.870 -0.041 0.000 1.073 337 L CA 1.939 56.804 54.840 0.042 0.000 0.745 337 L CB -0.703 41.370 42.059 0.024 0.000 0.894 337 L HN 0.188 nan 8.230 nan 0.000 0.432 338 R N -0.508 119.919 120.500 -0.123 0.000 2.083 338 R HA -0.214 4.279 4.340 0.255 0.000 0.237 338 R C 2.071 178.039 176.300 -0.554 0.000 1.137 338 R CA 1.740 57.669 56.100 -0.284 0.000 0.951 338 R CB -0.713 29.425 30.300 -0.270 0.000 0.851 338 R HN 0.513 nan 8.270 nan 0.000 0.434 339 D N 0.550 120.747 120.400 -0.339 0.000 2.123 339 D HA -0.151 4.642 4.640 0.255 0.000 0.196 339 D C 1.764 178.004 176.300 -0.099 0.000 0.992 339 D CA 1.195 55.054 54.000 -0.234 0.000 0.833 339 D CB 0.031 40.774 40.800 -0.095 0.000 0.954 339 D HN 0.161 nan 8.370 nan 0.000 0.455 340 I N -0.399 120.144 120.570 -0.046 0.000 2.252 340 I HA -0.198 4.125 4.170 0.255 0.000 0.245 340 I C 2.285 178.436 176.117 0.055 0.000 1.102 340 I CA 0.439 61.750 61.300 0.017 0.000 1.385 340 I CB -0.089 37.930 38.000 0.033 0.000 1.064 340 I HN 0.011 nan 8.210 nan 0.000 0.414 341 V N 0.413 120.368 119.914 0.068 0.000 2.392 341 V HA -0.304 3.969 4.120 0.255 0.000 0.249 341 V C 2.365 178.616 176.094 0.262 0.000 1.059 341 V CA 1.843 64.241 62.300 0.163 0.000 1.051 341 V CB -1.055 30.895 31.823 0.210 0.000 0.658 341 V HN 0.426 nan 8.190 nan 0.000 0.455 342 H N 0.094 119.203 119.070 0.064 0.000 2.491 342 H HA 0.104 4.812 4.556 0.254 0.000 0.290 342 H C 1.144 176.489 175.328 0.028 0.000 1.050 342 H CA 0.400 56.477 56.048 0.050 0.000 1.309 342 H CB -0.182 29.610 29.762 0.049 0.000 1.392 342 H HN 0.444 nan 8.280 nan 0.000 0.554 343 K N 1.311 121.804 120.400 0.154 0.000 2.098 343 K HA 0.249 4.722 4.320 0.255 0.000 0.258 343 K C -2.238 174.397 176.600 0.058 0.000 0.973 343 K CA -1.929 54.409 56.287 0.086 0.000 0.898 343 K CB 0.919 33.457 32.500 0.064 0.000 1.057 343 K HN 0.007 nan 8.250 nan 0.000 0.447 344 P HA 0.225 nan 4.420 nan 0.000 0.274 344 P C -0.264 177.051 177.300 0.025 0.000 1.237 344 P CA -0.137 62.977 63.100 0.024 0.000 0.793 344 P CB 0.756 32.464 31.700 0.013 0.000 0.977 345 G N 0.634 109.447 108.800 0.022 0.000 2.428 345 G HA2 0.085 4.197 3.960 0.255 0.000 0.681 345 G HA3 0.085 4.197 3.960 0.255 0.000 0.681 345 G C -3.232 171.684 174.900 0.026 0.000 1.340 345 G CA -0.957 44.155 45.100 0.020 0.000 0.915 345 G HN 0.550 nan 8.290 nan 0.000 0.645 346 P HA 0.540 nan 4.420 nan 0.000 0.270 346 P C -0.184 177.130 177.300 0.022 0.000 1.223 346 P CA -0.132 62.983 63.100 0.026 0.000 0.785 346 P CB 0.787 32.498 31.700 0.018 0.000 0.923 347 I N 0.610 121.194 120.570 0.024 0.000 2.436 347 I HA 0.256 4.579 4.170 0.255 0.000 0.289 347 I C -0.416 175.703 176.117 0.003 0.000 1.010 347 I CA -1.137 60.173 61.300 0.017 0.000 1.098 347 I CB 2.261 40.280 38.000 0.031 0.000 1.266 347 I HN -0.037 nan 8.210 nan 0.000 0.434 348 V N 7.196 127.103 119.914 -0.013 0.000 2.357 348 V HA 0.425 4.698 4.120 0.255 0.000 0.284 348 V C -0.022 176.047 176.094 -0.042 0.000 1.018 348 V CA -0.518 61.767 62.300 -0.026 0.000 0.841 348 V CB 1.534 33.336 31.823 -0.034 0.000 0.991 348 V HN 0.470 nan 8.190 nan 0.000 0.437 349 L N 4.233 125.435 121.223 -0.036 0.000 2.295 349 L HA 0.560 5.053 4.340 0.255 0.000 0.285 349 L C 0.201 177.035 176.870 -0.061 0.000 1.035 349 L CA -0.209 54.604 54.840 -0.045 0.000 0.806 349 L CB 1.856 43.905 42.059 -0.017 0.000 1.214 349 L HN 0.550 nan 8.230 nan 0.000 0.426 350 T N 3.085 117.582 114.554 -0.095 0.000 2.756 350 T HA 0.476 4.979 4.350 0.255 0.000 0.290 350 T C -0.175 174.463 174.700 -0.102 0.000 0.985 350 T CA -0.477 61.562 62.100 -0.101 0.000 0.955 350 T CB 1.399 70.188 68.868 -0.131 0.000 0.930 350 T HN 0.409 nan 8.240 nan 0.000 0.451 351 V N 0.699 120.565 119.914 -0.080 0.000 2.769 351 V HA 0.987 5.260 4.120 0.255 0.000 0.312 351 V C -0.205 175.838 176.094 -0.084 0.000 1.061 351 V CA -1.506 60.749 62.300 -0.074 0.000 0.931 351 V CB 1.494 33.300 31.823 -0.027 0.000 1.010 351 V HN 0.935 nan 8.190 nan 0.000 0.433 352 A N 3.933 126.692 122.820 -0.101 0.000 2.276 352 A HA 0.656 5.129 4.320 0.255 0.000 0.300 352 A C 0.214 177.820 177.584 0.035 0.000 1.235 352 A CA -0.680 51.323 52.037 -0.057 0.000 0.867 352 A CB 0.299 19.241 19.000 -0.097 0.000 1.137 352 A HN 0.793 nan 8.150 nan 0.000 0.527 353 K N 1.783 122.215 120.400 0.054 0.000 2.350 353 K HA 0.124 4.597 4.320 0.255 0.000 0.279 353 K C 1.311 177.982 176.600 0.118 0.000 1.027 353 K CA 0.540 56.874 56.287 0.078 0.000 0.969 353 K CB 1.211 33.748 32.500 0.060 0.000 0.954 353 K HN 0.824 nan 8.250 nan 0.000 0.474 354 S N 1.038 116.827 115.700 0.149 0.000 2.496 354 S HA 0.026 4.648 4.470 0.255 0.000 0.224 354 S C 1.373 176.057 174.600 0.140 0.000 0.996 354 S CA 0.558 58.875 58.200 0.195 0.000 0.927 354 S CB -0.085 63.294 63.200 0.297 0.000 0.774 354 S HN 0.855 nan 8.310 nan 0.000 0.524 355 G N 0.799 109.659 108.800 0.100 0.000 2.225 355 G HA2 0.154 4.266 3.960 0.255 0.000 0.254 355 G HA3 0.154 4.266 3.960 0.255 0.000 0.254 355 G C 1.138 176.065 174.900 0.045 0.000 0.988 355 G CA 0.258 45.392 45.100 0.056 0.000 0.625 355 G HN 1.866 nan 8.290 nan 0.000 0.527 356 G N -1.001 107.856 108.800 0.095 0.000 2.693 356 G HA2 0.432 4.545 3.960 0.255 0.000 0.226 356 G HA3 0.432 4.545 3.960 0.255 0.000 0.226 356 G C 1.470 176.371 174.900 0.002 0.000 1.354 356 G CA 1.451 46.610 45.100 0.098 0.000 0.873 356 G HN 2.514 nan 8.290 nan 0.000 0.562 357 G N -2.401 106.407 108.800 0.014 0.000 2.179 357 G HA2 -0.226 3.886 3.960 0.255 0.000 0.260 357 G HA3 -0.226 3.886 3.960 0.255 0.000 0.260 357 G C 0.636 175.485 174.900 -0.085 0.000 0.977 357 G CA 1.006 46.072 45.100 -0.055 0.000 0.641 357 G HN 1.537 nan 8.290 nan 0.000 0.533 358 W N 0.930 122.240 121.300 0.018 0.000 2.223 358 W HA 0.520 5.326 4.660 0.243 0.000 0.334 358 W C 0.880 177.402 176.519 0.005 0.000 1.334 358 W CA 0.580 57.940 57.345 0.024 0.000 1.246 358 W CB 0.552 30.030 29.460 0.029 0.000 1.184 358 W HN 0.212 nan 8.180 nan 0.000 0.563 359 K N 4.354 124.910 120.400 0.260 0.000 2.427 359 K HA 0.200 4.673 4.320 0.255 0.000 0.252 359 K C -1.242 175.403 176.600 0.075 0.000 0.931 359 K CA -0.781 55.526 56.287 0.033 0.000 0.793 359 K CB 1.189 33.531 32.500 -0.263 0.000 1.211 359 K HN 0.625 nan 8.250 nan 0.000 0.426 360 W N 6.649 127.858 121.300 -0.153 0.000 2.338 360 W HA 0.194 5.012 4.660 0.263 0.000 0.307 360 W C -1.138 175.260 176.519 -0.203 0.000 1.167 360 W CA -0.402 56.882 57.345 -0.103 0.000 1.208 360 W CB 0.666 30.083 29.460 -0.073 0.000 1.228 360 W HN 0.784 nan 8.180 nan 0.000 0.499 361 Y N 4.465 124.509 120.300 -0.427 0.000 2.467 361 Y HA 0.230 4.797 4.550 0.029 0.000 0.250 361 Y C 1.556 177.105 175.900 -0.586 0.000 1.155 361 Y CA 0.841 58.753 58.100 -0.312 0.000 1.249 361 Y CB 0.257 38.675 38.460 -0.068 0.000 1.146 361 Y HN 0.711 nan 8.280 nan 0.000 0.524 362 G N 0.265 108.239 108.800 -1.377 0.000 2.593 362 G HA2 -0.297 3.816 3.960 0.255 0.000 0.237 362 G HA3 -0.297 3.816 3.960 0.255 0.000 0.237 362 G C -0.747 173.618 174.900 -0.892 0.000 1.312 362 G CA -0.486 43.980 45.100 -1.058 0.000 0.896 362 G HN 0.256 nan 8.290 nan 0.000 0.574 363 W N -0.705 120.266 121.300 -0.548 0.000 2.578 363 W HA 0.789 5.610 4.660 0.269 0.000 0.353 363 W C -0.037 175.965 176.519 -0.861 0.000 1.088 363 W CA -0.632 56.465 57.345 -0.415 0.000 1.235 363 W CB 1.308 30.672 29.460 -0.159 0.000 1.362 363 W HN 0.468 nan 8.180 nan 0.000 0.592 364 F N 0.000 120.094 119.950 0.240 0.000 2.286 364 F HA 0.000 4.654 4.527 0.212 0.000 0.279 364 F CA 0.000 58.073 58.000 0.122 0.000 1.383 364 F CB 0.000 39.022 39.000 0.036 0.000 1.145 364 F HN 0.000 nan 8.300 nan 0.000 0.574