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 1scj_1_B DATA FIRST_RESID 307 DATA SEQUENCE EKKYIVGFKQ TMSAMSSAKK KDVISQKGGK VEKQFKYVNA AAATLDEKAV DATA SEQUENCE KELKKDPSVA YVEEDHIAHE Y 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 307 E HA 0.000 nan 4.350 nan 0.000 0.000 307 E C 0.000 176.660 176.600 0.100 0.000 0.000 307 E CA 0.000 56.453 56.400 0.088 0.000 0.000 307 E CB 0.000 29.738 29.700 0.063 0.000 0.000 308 K N 0.719 121.221 120.400 0.170 0.000 2.469 308 K HA 0.478 4.797 4.320 -0.001 0.000 0.268 308 K C -1.202 175.372 176.600 -0.043 0.000 1.027 308 K CA -1.015 55.279 56.287 0.012 0.000 0.893 308 K CB 2.124 34.517 32.500 -0.178 0.000 1.460 308 K HN 0.145 nan 8.250 nan 0.000 0.449 309 K N 1.582 121.832 120.400 -0.251 0.000 2.248 309 K HA 0.312 4.632 4.320 -0.001 0.000 0.281 309 K C -1.213 175.126 176.600 -0.435 0.000 1.054 309 K CA -0.153 56.015 56.287 -0.197 0.000 0.903 309 K CB 0.484 32.904 32.500 -0.134 0.000 1.077 309 K HN 0.345 nan 8.250 nan 0.000 0.474 310 Y N 1.431 121.713 120.300 -0.031 0.000 2.605 310 Y HA 0.481 5.030 4.550 -0.001 0.000 0.343 310 Y C -0.079 175.817 175.900 -0.008 0.000 1.036 310 Y CA -1.062 57.016 58.100 -0.036 0.000 1.065 310 Y CB 1.567 40.008 38.460 -0.031 0.000 1.288 310 Y HN 0.300 nan 8.280 nan 0.000 0.481 311 I N 2.461 123.152 120.570 0.202 0.000 2.389 311 I HA 0.397 4.567 4.170 -0.001 0.000 0.288 311 I C -1.181 175.014 176.117 0.130 0.000 0.999 311 I CA -0.887 60.530 61.300 0.196 0.000 1.129 311 I CB 1.384 39.544 38.000 0.266 0.000 1.288 311 I HN 0.184 nan 8.210 nan 0.000 0.444 312 V N 5.496 125.377 119.914 -0.055 0.000 2.370 312 V HA 0.567 4.687 4.120 -0.001 0.000 0.279 312 V C 0.677 176.357 176.094 -0.691 0.000 1.029 312 V CA -0.459 61.622 62.300 -0.365 0.000 0.870 312 V CB 1.262 32.840 31.823 -0.408 0.000 0.984 312 V HN 0.872 nan 8.190 nan 0.000 0.451 313 G N 3.350 111.428 108.800 -1.202 0.000 2.389 313 G HA2 0.714 4.673 3.960 -0.001 0.000 0.328 313 G HA3 0.714 4.673 3.960 -0.001 0.000 0.328 313 G C -1.279 172.986 174.900 -1.058 0.000 1.133 313 G CA -0.348 43.955 45.100 -1.328 0.000 0.891 313 G HN 0.392 nan 8.290 nan 0.000 0.485 314 F N 0.037 119.837 119.950 -0.250 0.000 2.538 314 F HA 0.463 4.989 4.527 -0.001 0.000 0.325 314 F C 0.778 176.545 175.800 -0.055 0.000 1.066 314 F CA -0.946 56.977 58.000 -0.128 0.000 0.946 314 F CB 2.100 41.054 39.000 -0.077 0.000 1.199 314 F HN 0.108 nan 8.300 nan 0.000 0.473 315 K N 1.725 122.227 120.400 0.169 0.000 2.350 315 K HA 0.065 4.384 4.320 -0.001 0.000 0.279 315 K C 0.869 177.532 176.600 0.105 0.000 1.027 315 K CA -0.082 56.271 56.287 0.110 0.000 0.969 315 K CB 0.823 33.372 32.500 0.082 0.000 0.954 315 K HN 0.780 nan 8.250 nan 0.000 0.474 316 Q N 0.305 120.156 119.800 0.085 0.000 2.182 316 Q HA -0.262 4.078 4.340 -0.001 0.000 0.213 316 Q C 1.361 177.390 176.000 0.047 0.000 1.000 316 Q CA 2.639 58.483 55.803 0.069 0.000 0.889 316 Q CB -0.090 28.683 28.738 0.059 0.000 0.932 316 Q HN 0.882 nan 8.270 nan 0.000 0.415 317 T N -5.848 108.729 114.554 0.038 0.000 3.207 317 T HA 0.163 4.512 4.350 -0.001 0.000 0.277 317 T C 0.519 175.228 174.700 0.014 0.000 0.865 317 T CA -0.349 61.761 62.100 0.018 0.000 0.857 317 T CB 0.185 69.062 68.868 0.016 0.000 1.240 317 T HN -0.101 nan 8.240 nan 0.000 0.618 318 M N 3.628 123.245 119.600 0.028 0.000 3.698 318 M HA 0.440 4.920 4.480 -0.001 0.000 0.183 318 M C 0.786 177.100 176.300 0.024 0.000 1.633 318 M CA 0.463 55.779 55.300 0.026 0.000 1.740 318 M CB -2.095 30.526 32.600 0.034 0.000 1.191 318 M HN 0.696 nan 8.290 nan 0.000 0.535 319 S N 0.959 116.659 115.700 0.000 0.000 3.880 319 S HA -0.047 4.422 4.470 -0.001 0.000 0.639 319 S C 0.039 174.598 174.600 -0.070 0.000 1.856 319 S CA 0.320 58.505 58.200 -0.025 0.000 2.023 319 S CB -0.800 62.396 63.200 -0.006 0.000 0.328 319 S HN 1.765 nan 8.310 nan 0.000 1.793 320 A N 0.966 123.695 122.820 -0.151 0.000 1.625 320 A HA 0.022 4.341 4.320 -0.001 0.000 0.341 320 A C 0.764 178.004 177.584 -0.574 0.000 0.870 320 A CA 2.150 53.953 52.037 -0.390 0.000 1.555 320 A CB -1.234 17.492 19.000 -0.456 0.000 0.638 320 A HN 1.823 nan 8.150 nan 0.000 0.175 321 M N 1.521 120.833 119.600 -0.481 0.000 1.567 321 M HA 0.041 4.521 4.480 -0.001 0.000 0.196 321 M C 0.406 176.547 176.300 -0.265 0.000 1.065 321 M CA 0.614 55.700 55.300 -0.357 0.000 0.841 321 M CB -0.091 32.418 32.600 -0.152 0.000 1.701 321 M HN 0.957 nan 8.290 nan 0.000 0.636 322 S N 2.582 118.159 115.700 -0.204 0.000 2.715 322 S HA -0.039 4.431 4.470 -0.001 0.000 0.318 322 S C 1.178 175.680 174.600 -0.164 0.000 1.242 322 S CA 0.388 58.498 58.200 -0.150 0.000 1.044 322 S CB 0.529 63.655 63.200 -0.123 0.000 0.760 322 S HN 0.545 nan 8.310 nan 0.000 0.501 323 S N 3.155 118.783 115.700 -0.120 0.000 2.400 323 S HA -0.291 4.179 4.470 -0.001 0.000 0.234 323 S C 1.951 176.487 174.600 -0.106 0.000 1.049 323 S CA 1.315 59.451 58.200 -0.106 0.000 1.039 323 S CB -0.581 62.572 63.200 -0.078 0.000 0.856 323 S HN 0.936 nan 8.310 nan 0.000 0.465 324 A N 1.203 123.965 122.820 -0.098 0.000 1.901 324 A HA 0.186 4.505 4.320 -0.001 0.000 0.210 324 A C 2.041 179.567 177.584 -0.097 0.000 1.208 324 A CA 0.757 52.744 52.037 -0.084 0.000 0.644 324 A CB -0.346 18.616 19.000 -0.064 0.000 0.863 324 A HN 0.327 nan 8.150 nan 0.000 0.454 325 K N 0.136 120.465 120.400 -0.119 0.000 2.209 325 K HA -0.101 4.219 4.320 -0.001 0.000 0.204 325 K C 1.878 178.372 176.600 -0.176 0.000 1.048 325 K CA 1.138 57.350 56.287 -0.125 0.000 0.940 325 K CB -0.111 32.315 32.500 -0.123 0.000 0.729 325 K HN 0.399 nan 8.250 nan 0.000 0.451 326 K N 0.690 120.927 120.400 -0.271 0.000 2.002 326 K HA -0.151 4.169 4.320 -0.001 0.000 0.209 326 K C 2.068 178.617 176.600 -0.084 0.000 1.048 326 K CA 1.549 57.615 56.287 -0.368 0.000 0.930 326 K CB 0.014 32.234 32.500 -0.467 0.000 0.714 326 K HN 0.049 nan 8.250 nan 0.000 0.438 327 K N 0.721 121.079 120.400 -0.071 0.000 2.020 327 K HA -0.190 4.129 4.320 -0.001 0.000 0.212 327 K C 1.810 178.400 176.600 -0.017 0.000 1.050 327 K CA 1.933 58.201 56.287 -0.031 0.000 0.929 327 K CB -0.157 32.316 32.500 -0.046 0.000 0.714 327 K HN 0.125 nan 8.250 nan 0.000 0.443 328 D N 0.378 120.758 120.400 -0.033 0.000 2.106 328 D HA -0.157 4.483 4.640 -0.001 0.000 0.191 328 D C 1.976 178.273 176.300 -0.005 0.000 0.997 328 D CA 0.994 54.979 54.000 -0.024 0.000 0.834 328 D CB -0.486 40.292 40.800 -0.037 0.000 0.956 328 D HN -0.086 nan 8.370 nan 0.000 0.448 329 V N 0.933 120.850 119.914 0.005 0.000 2.252 329 V HA -0.263 3.857 4.120 -0.001 0.000 0.249 329 V C 2.452 178.579 176.094 0.056 0.000 1.056 329 V CA 1.509 63.838 62.300 0.048 0.000 1.022 329 V CB -0.366 31.529 31.823 0.120 0.000 0.641 329 V HN 0.212 nan 8.190 nan 0.000 0.445 330 I N -0.943 119.669 120.570 0.070 0.000 2.333 330 I HA -0.140 4.029 4.170 -0.001 0.000 0.246 330 I C 2.612 178.735 176.117 0.009 0.000 1.106 330 I CA 1.424 62.746 61.300 0.036 0.000 1.411 330 I CB -0.440 37.589 38.000 0.048 0.000 1.082 330 I HN 0.228 nan 8.210 nan 0.000 0.420 331 S N 0.723 116.428 115.700 0.007 0.000 2.399 331 S HA -0.203 4.267 4.470 -0.001 0.000 0.231 331 S C 1.744 176.341 174.600 -0.005 0.000 1.022 331 S CA 1.248 59.447 58.200 -0.003 0.000 0.983 331 S CB -0.212 62.983 63.200 -0.008 0.000 0.803 331 S HN 0.571 nan 8.310 nan 0.000 0.480 332 Q N -0.272 119.525 119.800 -0.004 0.000 2.228 332 Q HA 0.172 4.511 4.340 -0.001 0.000 0.211 332 Q C 0.031 176.026 176.000 -0.008 0.000 0.890 332 Q CA -0.054 55.745 55.803 -0.006 0.000 0.953 332 Q CB 0.072 28.806 28.738 -0.006 0.000 1.053 332 Q HN 0.368 nan 8.270 nan 0.000 0.471 333 K N -0.302 120.092 120.400 -0.010 0.000 2.564 333 K HA 0.268 4.588 4.320 -0.001 0.000 0.201 333 K C 0.681 177.270 176.600 -0.019 0.000 1.086 333 K CA 0.204 56.481 56.287 -0.017 0.000 1.062 333 K CB 1.461 33.946 32.500 -0.024 0.000 0.849 333 K HN 0.314 nan 8.250 nan 0.000 0.529 334 G N 1.447 110.240 108.800 -0.012 0.000 2.336 334 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.233 334 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.233 334 G C 0.648 175.544 174.900 -0.007 0.000 1.053 334 G CA -0.077 45.017 45.100 -0.009 0.000 0.625 334 G HN 0.551 nan 8.290 nan 0.000 0.511 335 G N 0.403 109.195 108.800 -0.013 0.000 2.670 335 G HA2 0.339 4.298 3.960 -0.001 0.000 0.233 335 G HA3 0.339 4.298 3.960 -0.001 0.000 0.233 335 G C -0.009 174.890 174.900 -0.001 0.000 1.251 335 G CA 0.934 46.028 45.100 -0.009 0.000 0.849 335 G HN 0.753 nan 8.290 nan 0.000 0.588 336 K N 0.272 120.675 120.400 0.005 0.000 2.443 336 K HA 0.477 4.797 4.320 -0.001 0.000 0.252 336 K C -1.015 175.584 176.600 -0.002 0.000 0.933 336 K CA -0.727 55.561 56.287 0.002 0.000 0.792 336 K CB 2.070 34.573 32.500 0.004 0.000 1.185 336 K HN 0.258 nan 8.250 nan 0.000 0.425 337 V N 4.138 124.044 119.914 -0.014 0.000 2.383 337 V HA 0.162 4.281 4.120 -0.001 0.000 0.275 337 V C 0.320 176.388 176.094 -0.044 0.000 1.036 337 V CA -0.380 61.901 62.300 -0.032 0.000 0.889 337 V CB 1.269 33.071 31.823 -0.035 0.000 0.985 337 V HN 0.863 nan 8.190 nan 0.000 0.459 338 E N 2.263 122.429 120.200 -0.057 0.000 2.276 338 E HA 0.168 4.518 4.350 -0.001 0.000 0.193 338 E C 0.399 176.946 176.600 -0.088 0.000 0.983 338 E CA 0.356 56.722 56.400 -0.056 0.000 0.861 338 E CB 0.315 29.993 29.700 -0.037 0.000 0.817 338 E HN 0.550 nan 8.360 nan 0.000 0.485 339 K N 0.123 120.427 120.400 -0.159 0.000 2.583 339 K HA 0.188 4.508 4.320 -0.001 0.000 0.260 339 K C -1.908 174.447 176.600 -0.409 0.000 0.931 339 K CA -0.262 55.880 56.287 -0.242 0.000 0.849 339 K CB 1.029 33.384 32.500 -0.241 0.000 1.347 339 K HN -0.161 nan 8.250 nan 0.000 0.425 340 Q N 3.553 123.166 119.800 -0.311 0.000 2.347 340 Q HA 0.414 4.754 4.340 -0.001 0.000 0.262 340 Q C -0.698 175.184 176.000 -0.196 0.000 0.980 340 Q CA -0.904 54.730 55.803 -0.282 0.000 0.867 340 Q CB 0.935 29.597 28.738 -0.126 0.000 1.242 340 Q HN 0.370 nan 8.270 nan 0.000 0.453 341 F N 1.832 121.806 119.950 0.041 0.000 2.471 341 F HA 0.060 4.587 4.527 -0.000 0.000 0.353 341 F C 1.560 177.353 175.800 -0.012 0.000 1.113 341 F CA -0.148 57.873 58.000 0.035 0.000 1.262 341 F CB 0.497 39.542 39.000 0.076 0.000 1.146 341 F HN 0.508 nan 8.300 nan 0.000 0.578 342 K N 1.631 122.103 120.400 0.121 0.000 2.116 342 K HA -0.101 4.218 4.320 -0.001 0.000 0.203 342 K C 0.923 177.377 176.600 -0.243 0.000 1.052 342 K CA 1.393 57.590 56.287 -0.150 0.000 0.952 342 K CB -0.002 32.287 32.500 -0.351 0.000 0.729 342 K HN 0.635 nan 8.250 nan 0.000 0.446 343 Y N -0.262 120.105 120.300 0.113 0.000 2.498 343 Y HA 0.196 4.746 4.550 0.000 0.000 0.259 343 Y C 0.248 176.198 175.900 0.084 0.000 1.086 343 Y CA -0.344 57.800 58.100 0.073 0.000 1.287 343 Y CB 0.962 39.445 38.460 0.039 0.000 1.146 343 Y HN -0.270 nan 8.280 nan 0.000 0.523 344 V N 1.125 121.188 119.914 0.249 0.000 2.435 344 V HA 0.120 4.240 4.120 -0.001 0.000 0.290 344 V C 0.184 176.438 176.094 0.266 0.000 1.030 344 V CA -1.056 61.376 62.300 0.220 0.000 0.881 344 V CB 1.522 33.429 31.823 0.140 0.000 0.983 344 V HN 0.235 nan 8.190 nan 0.000 0.445 345 N N 2.932 121.770 118.700 0.231 0.000 3.193 345 N HA 0.408 5.148 4.740 -0.001 0.000 0.312 345 N C -0.171 175.549 175.510 0.349 0.000 1.261 345 N CA 0.047 53.248 53.050 0.253 0.000 1.208 345 N CB 0.031 38.641 38.487 0.205 0.000 1.471 345 N HN 0.891 nan 8.380 nan 0.000 0.548 346 A N 0.758 123.815 122.820 0.394 0.000 2.588 346 A HA 0.869 5.189 4.320 -0.001 0.000 0.290 346 A C -1.650 176.095 177.584 0.268 0.000 1.136 346 A CA -0.626 51.611 52.037 0.334 0.000 0.681 346 A CB 1.542 20.777 19.000 0.392 0.000 1.282 346 A HN 0.345 nan 8.150 nan 0.000 0.421 347 A N -0.394 122.471 122.820 0.075 0.000 2.517 347 A HA 0.804 5.124 4.320 -0.001 0.000 0.297 347 A C -0.190 177.303 177.584 -0.152 0.000 1.050 347 A CA 0.124 52.035 52.037 -0.210 0.000 0.694 347 A CB 0.987 19.970 19.000 -0.028 0.000 1.277 347 A HN 2.480 nan 8.150 nan 0.000 0.400 348 A N 1.175 123.805 122.820 -0.317 0.000 2.454 348 A HA 0.688 5.007 4.320 -0.001 0.000 0.260 348 A C 0.476 178.031 177.584 -0.050 0.000 1.106 348 A CA 0.641 52.638 52.037 -0.067 0.000 0.780 348 A CB -0.191 18.786 19.000 -0.038 0.000 1.044 348 A HN 2.462 nan 8.150 nan 0.000 0.498 349 A N 2.111 124.946 122.820 0.025 0.000 2.594 349 A HA 0.843 5.163 4.320 -0.001 0.000 0.291 349 A C -0.076 177.564 177.584 0.093 0.000 1.105 349 A CA -0.006 52.052 52.037 0.035 0.000 0.694 349 A CB 1.043 20.057 19.000 0.024 0.000 1.291 349 A HN 1.580 nan 8.150 nan 0.000 0.410 350 T N 0.113 114.712 114.554 0.074 0.000 2.758 350 T HA 0.698 5.048 4.350 -0.001 0.000 0.285 350 T C -0.597 174.166 174.700 0.104 0.000 0.981 350 T CA -0.356 61.804 62.100 0.101 0.000 0.965 350 T CB -0.134 68.765 68.868 0.052 0.000 0.927 350 T HN 0.585 nan 8.240 nan 0.000 0.448 351 L N 3.032 124.360 121.223 0.175 0.000 2.431 351 L HA 0.541 4.880 4.340 -0.001 0.000 0.266 351 L C -0.194 176.728 176.870 0.087 0.000 0.978 351 L CA -1.299 53.581 54.840 0.067 0.000 0.822 351 L CB 2.017 44.005 42.059 -0.117 0.000 1.310 351 L HN 0.698 nan 8.230 nan 0.000 0.409 352 D N 0.298 120.713 120.400 0.026 0.000 2.440 352 D HA -0.004 4.635 4.640 -0.001 0.000 0.269 352 D C 0.701 177.000 176.300 -0.002 0.000 1.249 352 D CA -0.357 53.660 54.000 0.029 0.000 1.055 352 D CB 0.693 41.500 40.800 0.012 0.000 1.104 352 D HN 0.720 nan 8.370 nan 0.000 0.561 353 E N -0.676 119.525 120.200 0.002 0.000 2.170 353 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 353 E C 1.596 178.171 176.600 -0.041 0.000 0.981 353 E CA 0.491 56.881 56.400 -0.016 0.000 0.830 353 E CB 0.073 29.779 29.700 0.008 0.000 0.775 353 E HN 0.457 nan 8.360 nan 0.000 0.470 354 K N 0.701 121.083 120.400 -0.030 0.000 2.026 354 K HA -0.065 4.254 4.320 -0.001 0.000 0.208 354 K C 2.293 178.863 176.600 -0.051 0.000 1.048 354 K CA 1.255 57.523 56.287 -0.032 0.000 0.929 354 K CB -0.353 32.135 32.500 -0.020 0.000 0.713 354 K HN 0.064 nan 8.250 nan 0.000 0.439 355 A N 1.786 124.569 122.820 -0.061 0.000 1.908 355 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 355 A C 2.521 180.031 177.584 -0.124 0.000 1.181 355 A CA 1.730 53.719 52.037 -0.080 0.000 0.627 355 A CB -0.914 18.039 19.000 -0.079 0.000 0.818 355 A HN 0.123 nan 8.150 nan 0.000 0.445 356 V N 0.104 119.915 119.914 -0.173 0.000 2.295 356 V HA -0.297 3.822 4.120 -0.001 0.000 0.246 356 V C 2.453 178.467 176.094 -0.133 0.000 1.049 356 V CA 2.430 64.594 62.300 -0.226 0.000 1.024 356 V CB -0.719 30.933 31.823 -0.285 0.000 0.648 356 V HN 0.567 nan 8.190 nan 0.000 0.447 357 K N -0.388 119.959 120.400 -0.088 0.000 2.057 357 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 357 K C 2.232 178.803 176.600 -0.048 0.000 1.050 357 K CA 1.320 57.574 56.287 -0.055 0.000 0.935 357 K CB -0.224 32.254 32.500 -0.036 0.000 0.715 357 K HN 0.422 nan 8.250 nan 0.000 0.439 358 E N 1.208 121.378 120.200 -0.049 0.000 2.051 358 E HA -0.170 4.180 4.350 -0.001 0.000 0.192 358 E C 2.203 178.778 176.600 -0.042 0.000 0.991 358 E CA 1.043 57.420 56.400 -0.038 0.000 0.799 358 E CB -0.318 29.361 29.700 -0.034 0.000 0.748 358 E HN 0.280 nan 8.360 nan 0.000 0.449 359 L N 0.956 122.140 121.223 -0.064 0.000 1.994 359 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 359 L C 2.580 179.405 176.870 -0.075 0.000 1.071 359 L CA 1.361 56.156 54.840 -0.076 0.000 0.745 359 L CB -0.394 41.590 42.059 -0.125 0.000 0.892 359 L HN 0.062 nan 8.230 nan 0.000 0.431 360 K N 0.538 120.891 120.400 -0.078 0.000 2.160 360 K HA -0.240 4.080 4.320 -0.001 0.000 0.206 360 K C 1.889 178.471 176.600 -0.031 0.000 1.047 360 K CA 1.797 58.051 56.287 -0.055 0.000 0.930 360 K CB -0.143 32.332 32.500 -0.041 0.000 0.720 360 K HN 0.399 nan 8.250 nan 0.000 0.450 361 K N 0.573 120.957 120.400 -0.027 0.000 2.404 361 K HA 0.021 4.341 4.320 -0.001 0.000 0.194 361 K C 0.274 176.869 176.600 -0.008 0.000 1.023 361 K CA 0.065 56.344 56.287 -0.013 0.000 1.094 361 K CB 0.294 32.786 32.500 -0.012 0.000 0.841 361 K HN -0.134 nan 8.250 nan 0.000 0.523 362 D N 2.128 122.522 120.400 -0.010 0.000 2.389 362 D HA 0.059 4.699 4.640 -0.001 0.000 0.247 362 D C -1.588 174.721 176.300 0.016 0.000 1.128 362 D CA -2.067 51.937 54.000 0.006 0.000 0.884 362 D CB 1.650 42.460 40.800 0.017 0.000 1.194 362 D HN -0.026 nan 8.370 nan 0.000 0.441 363 P HA -0.093 nan 4.420 nan 0.000 0.225 363 P C 1.101 178.428 177.300 0.044 0.000 1.148 363 P CA 0.746 63.861 63.100 0.026 0.000 0.779 363 P CB 0.103 31.816 31.700 0.020 0.000 0.780 364 S N -2.010 113.730 115.700 0.067 0.000 2.501 364 S HA 0.059 4.529 4.470 -0.001 0.000 0.220 364 S C 0.771 175.480 174.600 0.182 0.000 0.997 364 S CA -0.049 58.230 58.200 0.132 0.000 0.919 364 S CB -0.742 62.547 63.200 0.149 0.000 0.778 364 S HN -0.117 nan 8.310 nan 0.000 0.523 365 V N 1.845 121.792 119.914 0.055 0.000 2.394 365 V HA 0.707 4.827 4.120 -0.001 0.000 0.282 365 V C 1.060 177.108 176.094 -0.077 0.000 1.031 365 V CA -0.022 62.220 62.300 -0.096 0.000 0.881 365 V CB 1.028 32.754 31.823 -0.162 0.000 0.982 365 V HN 0.413 nan 8.190 nan 0.000 0.451 366 A N 4.825 127.562 122.820 -0.138 0.000 2.014 366 A HA 0.419 4.739 4.320 -0.001 0.000 0.210 366 A C 0.429 178.061 177.584 0.080 0.000 1.188 366 A CA 0.866 52.897 52.037 -0.010 0.000 0.731 366 A CB 0.224 19.264 19.000 0.066 0.000 0.858 366 A HN 1.113 nan 8.150 nan 0.000 0.464 367 Y N -4.757 115.492 120.300 -0.086 0.000 2.662 367 Y HA 0.597 5.146 4.550 -0.001 0.000 0.334 367 Y C -1.492 174.345 175.900 -0.104 0.000 1.185 367 Y CA -1.759 56.300 58.100 -0.070 0.000 1.074 367 Y CB 0.826 39.267 38.460 -0.030 0.000 1.330 367 Y HN -0.082 nan 8.280 nan 0.000 0.458 368 V N 2.623 122.636 119.914 0.166 0.000 2.462 368 V HA 0.406 4.525 4.120 -0.001 0.000 0.288 368 V C -0.835 175.381 176.094 0.204 0.000 1.020 368 V CA -0.585 61.761 62.300 0.077 0.000 0.857 368 V CB 1.149 32.908 31.823 -0.107 0.000 1.013 368 V HN 0.832 nan 8.190 nan 0.000 0.431 369 E N 3.345 123.731 120.200 0.310 0.000 2.227 369 E HA 0.590 4.939 4.350 -0.001 0.000 0.268 369 E C -0.823 175.909 176.600 0.221 0.000 0.907 369 E CA -0.917 55.632 56.400 0.247 0.000 0.786 369 E CB 2.349 32.137 29.700 0.146 0.000 1.191 369 E HN 0.582 nan 8.360 nan 0.000 0.411 370 E N 1.564 121.765 120.200 0.002 0.000 2.376 370 E HA -0.032 4.317 4.350 -0.001 0.000 0.266 370 E C -0.665 175.531 176.600 -0.674 0.000 1.009 370 E CA -0.034 56.133 56.400 -0.388 0.000 0.902 370 E CB 0.599 30.107 29.700 -0.320 0.000 0.972 370 E HN 0.398 nan 8.360 nan 0.000 0.439 371 D N 3.588 123.721 120.400 -0.445 0.000 2.455 371 D HA -0.011 4.628 4.640 -0.001 0.000 0.234 371 D C -0.234 175.902 176.300 -0.274 0.000 1.224 371 D CA -0.022 53.804 54.000 -0.290 0.000 0.999 371 D CB -0.137 40.588 40.800 -0.124 0.000 1.072 371 D HN 0.338 nan 8.370 nan 0.000 0.514 372 H N 2.369 121.415 119.070 -0.042 0.000 2.597 372 H HA 0.284 4.840 4.556 -0.001 0.000 0.370 372 H C 0.397 175.693 175.328 -0.053 0.000 1.281 372 H CA -0.141 55.880 56.048 -0.046 0.000 1.422 372 H CB 0.889 30.632 29.762 -0.032 0.000 1.524 372 H HN 0.300 nan 8.280 nan 0.000 0.607 373 I N 1.018 121.647 120.570 0.098 0.000 2.382 373 I HA 0.358 4.527 4.170 -0.001 0.000 0.286 373 I C 0.307 176.398 176.117 -0.044 0.000 1.002 373 I CA -0.550 60.740 61.300 -0.017 0.000 1.135 373 I CB 1.370 39.358 38.000 -0.020 0.000 1.288 373 I HN 0.518 nan 8.210 nan 0.000 0.448 374 A N 5.475 128.210 122.820 -0.142 0.000 2.242 374 A HA 0.782 5.102 4.320 -0.001 0.000 0.304 374 A C -0.943 176.399 177.584 -0.403 0.000 1.100 374 A CA -0.190 51.746 52.037 -0.168 0.000 0.860 374 A CB 0.558 19.451 19.000 -0.179 0.000 1.168 374 A HN 0.769 nan 8.150 nan 0.000 0.503 375 H N -0.579 118.414 119.070 -0.128 0.000 2.930 375 H HA 0.377 4.933 4.556 -0.001 0.000 0.371 375 H C -0.968 174.295 175.328 -0.109 0.000 1.169 375 H CA -0.612 55.392 56.048 -0.074 0.000 1.157 375 H CB 1.136 30.894 29.762 -0.006 0.000 1.789 375 H HN 0.769 nan 8.280 nan 0.000 0.547 376 E N 1.600 121.852 120.200 0.086 0.000 2.765 376 E HA -0.101 4.249 4.350 -0.001 0.000 0.256 376 E C -0.507 176.208 176.600 0.192 0.000 0.935 376 E CA 0.575 57.022 56.400 0.079 0.000 0.954 376 E CB 0.247 30.000 29.700 0.089 0.000 0.908 376 E HN 0.293 nan 8.360 nan 0.000 0.500 377 Y N 0.000 120.324 120.300 0.041 0.000 0.000 377 Y HA 0.000 4.549 4.550 -0.001 0.000 0.000 377 Y CA 0.000 58.117 58.100 0.028 0.000 0.000 377 Y CB 0.000 38.471 38.460 0.018 0.000 0.000 377 Y HN 0.000 nan 8.280 nan 0.000 0.000