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 1yc0_1_I DATA FIRST_RESID 238 DATA SEQUENCE QHQHQMHQTE DYcLASNKVG RcRGSFPRWY YDPTEQIcKS FVYGGcLGNK DATA SEQUENCE NNYLREEEcI LAcRGV 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 238 Q HA 0.000 nan 4.340 nan 0.000 0.214 238 Q C 0.000 175.872 176.000 -0.213 0.000 1.003 238 Q CA 0.000 55.663 55.803 -0.234 0.000 1.022 238 Q CB 0.000 28.579 28.738 -0.265 0.000 1.108 239 H N 0.715 119.773 119.070 -0.020 0.000 2.436 239 H HA 0.079 4.635 4.556 -0.000 0.000 0.294 239 H C 1.542 176.832 175.328 -0.064 0.000 1.048 239 H CA 1.530 57.561 56.048 -0.028 0.000 1.353 239 H CB 0.427 30.176 29.762 -0.022 0.000 1.414 239 H HN 0.362 nan 8.280 nan 0.000 0.536 240 Q N -0.385 119.408 119.800 -0.012 0.000 2.163 240 Q HA -0.079 4.261 4.340 -0.000 0.000 0.198 240 Q C 2.202 177.911 176.000 -0.484 0.000 0.954 240 Q CA 0.337 56.008 55.803 -0.220 0.000 0.851 240 Q CB 0.090 28.702 28.738 -0.210 0.000 0.928 240 Q HN 0.514 nan 8.270 nan 0.000 0.459 241 H N 1.253 120.104 119.070 -0.365 0.000 2.426 241 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 241 H C 1.843 177.088 175.328 -0.139 0.000 1.107 241 H CA 1.526 57.426 56.048 -0.247 0.000 1.298 241 H CB 0.361 30.061 29.762 -0.103 0.000 1.377 241 H HN 0.309 nan 8.280 nan 0.000 0.519 242 Q N -0.691 119.065 119.800 -0.072 0.000 2.230 242 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 242 Q C 1.928 177.884 176.000 -0.073 0.000 0.963 242 Q CA 0.705 56.473 55.803 -0.058 0.000 0.866 242 Q CB 0.280 29.022 28.738 0.006 0.000 0.931 242 Q HN 0.414 nan 8.270 nan 0.000 0.452 243 M N -1.163 118.382 119.600 -0.092 0.000 2.248 243 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 243 M C 1.618 177.968 176.300 0.084 0.000 1.079 243 M CA 1.459 56.755 55.300 -0.006 0.000 1.150 243 M CB -1.156 31.452 32.600 0.013 0.000 1.366 243 M HN 0.323 nan 8.290 nan 0.000 0.433 244 H N -0.262 118.787 119.070 -0.034 0.000 2.387 244 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 244 H C 2.181 177.489 175.328 -0.034 0.000 1.090 244 H CA 0.884 56.908 56.048 -0.039 0.000 1.332 244 H CB 0.155 29.882 29.762 -0.059 0.000 1.386 244 H HN 0.445 nan 8.280 nan 0.000 0.516 245 Q N 0.241 120.046 119.800 0.008 0.000 2.050 245 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 245 Q C 2.343 178.449 176.000 0.178 0.000 0.980 245 Q CA 1.667 57.503 55.803 0.055 0.000 0.840 245 Q CB -0.281 28.365 28.738 -0.152 0.000 0.898 245 Q HN 0.458 nan 8.270 nan 0.000 0.424 246 T N 1.505 116.109 114.554 0.084 0.000 2.788 246 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 246 T C 1.644 176.431 174.700 0.145 0.000 1.044 246 T CA 1.432 63.592 62.100 0.099 0.000 1.139 246 T CB -0.119 68.777 68.868 0.047 0.000 0.867 246 T HN 0.353 nan 8.240 nan 0.000 0.454 247 E N 0.884 121.162 120.200 0.130 0.000 2.031 247 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 247 E C 2.149 178.813 176.600 0.106 0.000 0.994 247 E CA 1.220 57.688 56.400 0.113 0.000 0.800 247 E CB -0.101 29.653 29.700 0.090 0.000 0.752 247 E HN 0.419 nan 8.360 nan 0.000 0.447 248 D N -0.127 120.335 120.400 0.103 0.000 2.117 248 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 248 D C 1.704 177.977 176.300 -0.045 0.000 0.987 248 D CA 1.252 55.256 54.000 0.007 0.000 0.829 248 D CB -0.184 40.599 40.800 -0.028 0.000 0.961 248 D HN 0.260 nan 8.370 nan 0.000 0.460 249 Y N -0.541 119.797 120.300 0.064 0.000 2.490 249 Y HA 0.039 4.589 4.550 -0.000 0.000 0.285 249 Y C 2.264 178.299 175.900 0.225 0.000 1.117 249 Y CA 0.421 58.597 58.100 0.125 0.000 1.262 249 Y CB 0.343 38.887 38.460 0.141 0.000 1.043 249 Y HN 0.046 nan 8.280 nan 0.000 0.553 250 c N -2.120 116.662 118.600 0.303 0.000 3.480 250 c HA 0.259 4.829 4.570 -0.000 0.000 0.480 250 c C 2.062 176.367 174.090 0.358 0.000 1.410 250 c CA -0.262 56.256 56.329 0.315 0.000 2.172 250 c CB -0.288 42.298 42.510 0.126 0.000 3.162 250 c HN 0.359 nan 8.230 nan 0.000 0.635 251 L N 1.002 122.358 121.223 0.222 0.000 2.515 251 L HA 0.299 4.639 4.340 -0.000 0.000 0.223 251 L C 1.482 178.415 176.870 0.105 0.000 1.079 251 L CA 0.250 55.188 54.840 0.164 0.000 0.857 251 L CB -0.465 41.665 42.059 0.120 0.000 1.050 251 L HN 0.179 nan 8.230 nan 0.000 0.476 252 A N 1.159 124.027 122.820 0.081 0.000 2.540 252 A HA 0.231 4.551 4.320 -0.000 0.000 0.239 252 A C 0.800 178.389 177.584 0.009 0.000 1.061 252 A CA -0.007 52.043 52.037 0.021 0.000 0.758 252 A CB 0.014 19.003 19.000 -0.019 0.000 0.991 252 A HN 0.381 nan 8.150 nan 0.000 0.502 253 S N 2.368 118.045 115.700 -0.038 0.000 2.579 253 S HA 0.260 4.730 4.470 -0.000 0.000 0.275 253 S C 0.241 174.710 174.600 -0.218 0.000 1.345 253 S CA -0.249 57.893 58.200 -0.097 0.000 1.031 253 S CB 0.065 63.206 63.200 -0.098 0.000 0.892 253 S HN 1.046 nan 8.310 nan 0.000 0.529 254 N N 0.422 118.840 118.700 -0.471 0.000 2.395 254 N HA 0.078 4.818 4.740 -0.000 0.000 0.246 254 N C -0.748 174.486 175.510 -0.460 0.000 1.246 254 N CA -0.220 52.342 53.050 -0.814 0.000 0.879 254 N CB 0.314 37.730 38.487 -1.784 0.000 1.098 254 N HN 0.801 nan 8.380 nan 0.000 0.444 255 K N 2.340 122.568 120.400 -0.287 0.000 2.604 255 K HA 0.250 4.570 4.320 -0.000 0.000 0.247 255 K C -0.264 176.495 176.600 0.266 0.000 0.956 255 K CA -0.750 55.529 56.287 -0.014 0.000 0.896 255 K CB 1.043 33.540 32.500 -0.004 0.000 1.131 255 K HN 0.468 nan 8.250 nan 0.000 0.440 256 V N 2.846 122.902 119.914 0.236 0.000 2.515 256 V HA -0.037 4.083 4.120 -0.000 0.000 0.250 256 V C 1.105 177.315 176.094 0.194 0.000 1.058 256 V CA 1.620 64.098 62.300 0.297 0.000 1.064 256 V CB -1.165 30.752 31.823 0.156 0.000 0.675 256 V HN 1.136 nan 8.190 nan 0.000 0.461 257 G N 0.894 109.771 108.800 0.128 0.000 2.855 257 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.352 257 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.352 257 G C 0.643 175.541 174.900 -0.005 0.000 1.415 257 G CA 0.179 45.318 45.100 0.065 0.000 0.871 257 G HN 0.491 nan 8.290 nan 0.000 0.543 258 R N -0.743 119.742 120.500 -0.025 0.000 2.200 258 R HA 0.091 4.431 4.340 -0.000 0.000 0.208 258 R C 1.179 177.444 176.300 -0.057 0.000 1.033 258 R CA 1.264 57.344 56.100 -0.034 0.000 1.000 258 R CB -0.913 29.372 30.300 -0.026 0.000 0.906 258 R HN 0.558 nan 8.270 nan 0.000 0.462 259 c N 2.180 120.720 118.600 -0.100 0.000 2.657 259 c HA 0.293 4.863 4.570 -0.000 0.000 0.404 259 c C 1.218 175.249 174.090 -0.099 0.000 1.291 259 c CA -0.458 55.803 56.329 -0.113 0.000 2.218 259 c CB 0.493 42.900 42.510 -0.172 0.000 2.687 259 c HN 0.455 nan 8.230 nan 0.000 0.634 260 R N 0.907 121.372 120.500 -0.058 0.000 2.694 260 R HA 0.231 4.571 4.340 -0.000 0.000 0.334 260 R C 0.793 177.088 176.300 -0.008 0.000 1.143 260 R CA -0.197 55.883 56.100 -0.033 0.000 1.073 260 R CB 0.242 30.529 30.300 -0.023 0.000 1.366 260 R HN 0.896 nan 8.270 nan 0.000 0.577 261 G N -0.275 108.536 108.800 0.019 0.000 2.580 261 G HA2 0.126 4.086 3.960 -0.000 0.000 0.278 261 G HA3 0.126 4.086 3.960 -0.000 0.000 0.278 261 G C -0.690 174.270 174.900 0.099 0.000 1.212 261 G CA -0.299 44.877 45.100 0.126 0.000 0.939 261 G HN 0.122 nan 8.290 nan 0.000 0.513 262 S N -0.296 115.412 115.700 0.013 0.000 2.577 262 S HA 0.541 5.011 4.470 -0.000 0.000 0.294 262 S C -1.333 173.167 174.600 -0.167 0.000 1.161 262 S CA -0.682 57.488 58.200 -0.049 0.000 1.143 262 S CB -0.339 62.802 63.200 -0.098 0.000 0.991 262 S HN 0.301 nan 8.310 nan 0.000 0.475 263 F N 6.128 126.017 119.950 -0.102 0.000 2.359 263 F HA 0.397 4.924 4.527 -0.000 0.000 0.369 263 F C -2.038 173.700 175.800 -0.103 0.000 1.084 263 F CA -2.342 55.627 58.000 -0.052 0.000 1.096 263 F CB 1.530 40.550 39.000 0.033 0.000 1.335 263 F HN 0.339 nan 8.300 nan 0.000 0.457 264 P HA 0.127 nan 4.420 nan 0.000 0.267 264 P C -0.222 177.007 177.300 -0.119 0.000 1.209 264 P CA 0.060 63.077 63.100 -0.138 0.000 0.763 264 P CB 1.095 32.729 31.700 -0.110 0.000 0.816 265 R N 2.309 122.607 120.500 -0.336 0.000 2.947 265 R HA 0.575 4.915 4.340 -0.000 0.000 0.253 265 R C -0.865 175.378 176.300 -0.095 0.000 1.208 265 R CA -0.519 55.490 56.100 -0.151 0.000 1.012 265 R CB 0.692 30.836 30.300 -0.260 0.000 1.267 265 R HN 0.466 nan 8.270 nan 0.000 0.473 266 W N 0.448 122.011 121.300 0.438 0.000 2.844 266 W HA 0.493 5.153 4.660 0.000 0.000 0.340 266 W C -0.554 176.428 176.519 0.770 0.000 1.093 266 W CA -0.456 57.227 57.345 0.563 0.000 1.212 266 W CB 1.026 30.677 29.460 0.319 0.000 1.422 266 W HN 0.451 nan 8.180 nan 0.000 0.515 267 Y N 0.085 120.754 120.300 0.614 0.000 2.581 267 Y HA 0.656 5.206 4.550 -0.000 0.000 0.345 267 Y C -1.813 174.287 175.900 0.333 0.000 1.036 267 Y CA -2.654 55.670 58.100 0.373 0.000 1.042 267 Y CB 0.823 39.220 38.460 -0.105 0.000 1.289 267 Y HN 0.442 nan 8.280 nan 0.000 0.471 268 Y N 2.571 122.921 120.300 0.083 0.000 2.341 268 Y HA 0.402 4.952 4.550 0.000 0.000 0.340 268 Y C -0.731 175.128 175.900 -0.068 0.000 0.997 268 Y CA -1.039 57.019 58.100 -0.069 0.000 1.149 268 Y CB 0.906 39.386 38.460 0.033 0.000 1.171 268 Y HN 0.810 nan 8.280 nan 0.000 0.494 269 D N 9.068 129.056 120.400 -0.687 0.000 2.428 269 D HA 0.261 4.901 4.640 -0.000 0.000 0.221 269 D C -1.902 173.932 176.300 -0.777 0.000 1.123 269 D CA -2.580 51.128 54.000 -0.487 0.000 0.869 269 D CB 1.451 42.055 40.800 -0.326 0.000 1.032 269 D HN 0.343 nan 8.370 nan 0.000 0.506 270 P HA -0.110 nan 4.420 nan 0.000 0.223 270 P C 1.190 178.368 177.300 -0.203 0.000 1.151 270 P CA 0.725 63.587 63.100 -0.396 0.000 0.787 270 P CB 0.361 32.047 31.700 -0.025 0.000 0.788 271 T N 1.046 115.505 114.554 -0.159 0.000 2.643 271 T HA -0.127 4.223 4.350 -0.000 0.000 0.264 271 T C 1.441 176.085 174.700 -0.092 0.000 1.045 271 T CA 1.542 63.589 62.100 -0.088 0.000 1.155 271 T CB -0.537 68.296 68.868 -0.059 0.000 0.863 271 T HN 0.352 nan 8.240 nan 0.000 0.420 272 E N 0.829 120.951 120.200 -0.130 0.000 2.465 272 E HA 0.134 4.484 4.350 -0.000 0.000 0.191 272 E C 0.006 176.535 176.600 -0.117 0.000 1.053 272 E CA -0.181 56.159 56.400 -0.099 0.000 0.869 272 E CB 0.029 29.679 29.700 -0.083 0.000 0.977 272 E HN 0.426 nan 8.360 nan 0.000 0.483 273 Q N 0.331 120.014 119.800 -0.196 0.000 2.423 273 Q HA -0.213 4.127 4.340 -0.000 0.000 0.332 273 Q C -0.353 175.640 176.000 -0.012 0.000 1.355 273 Q CA 0.787 56.514 55.803 -0.126 0.000 0.947 273 Q CB -1.842 26.931 28.738 0.058 0.000 1.189 273 Q HN 0.513 nan 8.270 nan 0.000 0.418 274 I N -5.108 115.358 120.570 -0.174 0.000 3.102 274 I HA 0.572 4.742 4.170 -0.000 0.000 0.310 274 I C -0.391 175.700 176.117 -0.043 0.000 1.246 274 I CA -1.370 59.928 61.300 -0.003 0.000 0.979 274 I CB 1.887 39.876 38.000 -0.019 0.000 1.267 274 I HN -0.057 nan 8.210 nan 0.000 0.451 275 c N 2.458 121.104 118.600 0.077 0.000 2.388 275 c HA 0.623 5.192 4.570 -0.000 0.000 0.362 275 c C 0.222 174.396 174.090 0.139 0.000 1.266 275 c CA -0.201 56.180 56.329 0.087 0.000 2.028 275 c CB 0.313 42.893 42.510 0.116 0.000 2.440 275 c HN 0.708 nan 8.230 nan 0.000 0.547 276 K N 1.153 121.541 120.400 -0.020 0.000 2.395 276 K HA 0.547 4.867 4.320 -0.000 0.000 0.247 276 K C -0.559 176.102 176.600 0.103 0.000 0.973 276 K CA -0.342 55.960 56.287 0.026 0.000 0.828 276 K CB 1.755 34.132 32.500 -0.205 0.000 1.272 276 K HN 0.580 nan 8.250 nan 0.000 0.439 277 S N 1.025 116.623 115.700 -0.171 0.000 2.610 277 S HA 0.678 5.148 4.470 -0.000 0.000 0.273 277 S C -1.109 173.590 174.600 0.164 0.000 1.274 277 S CA -0.579 57.342 58.200 -0.464 0.000 1.023 277 S CB 0.116 62.831 63.200 -0.807 0.000 0.962 277 S HN 0.460 nan 8.310 nan 0.000 0.523 278 F N 1.172 121.052 119.950 -0.116 0.000 2.693 278 F HA 0.641 5.168 4.527 -0.000 0.000 0.309 278 F C -1.679 174.112 175.800 -0.015 0.000 1.129 278 F CA -1.314 56.674 58.000 -0.020 0.000 0.948 278 F CB 0.560 39.557 39.000 -0.006 0.000 1.315 278 F HN 0.200 nan 8.300 nan 0.000 0.447 279 V N 3.675 123.523 119.914 -0.109 0.000 2.368 279 V HA 0.171 4.291 4.120 -0.000 0.000 0.266 279 V C -0.770 175.236 176.094 -0.148 0.000 1.045 279 V CA -0.465 61.733 62.300 -0.169 0.000 0.899 279 V CB 0.282 32.075 31.823 -0.049 0.000 1.006 279 V HN 0.748 nan 8.190 nan 0.000 0.470 280 Y N 3.907 123.952 120.300 -0.424 0.000 2.304 280 Y HA 0.525 5.075 4.550 -0.000 0.000 0.328 280 Y C 1.338 177.229 175.900 -0.015 0.000 1.123 280 Y CA -0.504 57.454 58.100 -0.238 0.000 1.218 280 Y CB 1.660 39.925 38.460 -0.325 0.000 1.207 280 Y HN 0.620 nan 8.280 nan 0.000 0.495 281 G N 2.529 111.088 108.800 -0.400 0.000 2.470 281 G HA2 0.165 4.125 3.960 -0.000 0.000 0.220 281 G HA3 0.165 4.125 3.960 -0.000 0.000 0.220 281 G C 1.098 175.623 174.900 -0.625 0.000 1.121 281 G CA 0.625 45.493 45.100 -0.386 0.000 0.766 281 G HN 1.663 nan 8.290 nan 0.000 0.553 282 G N -2.085 105.774 108.800 -1.569 0.000 2.253 282 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.209 282 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.209 282 G C 0.385 174.745 174.900 -0.899 0.000 0.997 282 G CA 0.389 44.641 45.100 -1.413 0.000 0.640 282 G HN 1.591 nan 8.290 nan 0.000 0.496 283 c N -1.310 116.891 118.600 -0.664 0.000 3.171 283 c HA 0.795 5.365 4.570 -0.000 0.000 0.308 283 c C 0.819 174.925 174.090 0.026 0.000 1.334 283 c CA -0.633 55.592 56.329 -0.173 0.000 1.473 283 c CB 1.214 43.634 42.510 -0.149 0.000 1.866 283 c HN 1.412 nan 8.230 nan 0.000 0.465 284 L N 0.842 122.110 121.223 0.075 0.000 3.781 284 L HA -0.082 4.258 4.340 -0.000 0.000 0.426 284 L C 0.918 177.870 176.870 0.136 0.000 1.197 284 L CA 1.572 56.455 54.840 0.072 0.000 0.907 284 L CB -2.287 39.787 42.059 0.025 0.000 1.812 284 L HN 1.339 nan 8.230 nan 0.000 0.956 285 G N -0.071 108.869 108.800 0.233 0.000 2.425 285 G HA2 0.498 4.458 3.960 -0.000 0.000 0.302 285 G HA3 0.498 4.458 3.960 -0.000 0.000 0.302 285 G C 0.637 175.498 174.900 -0.066 0.000 1.159 285 G CA 0.091 45.263 45.100 0.120 0.000 0.865 285 G HN 0.538 nan 8.290 nan 0.000 0.515 286 N N -0.137 118.503 118.700 -0.100 0.000 2.374 286 N HA 0.162 4.901 4.740 -0.000 0.000 0.284 286 N C 0.966 176.314 175.510 -0.269 0.000 1.280 286 N CA -0.544 52.410 53.050 -0.160 0.000 0.963 286 N CB 0.613 39.020 38.487 -0.133 0.000 1.141 286 N HN 0.230 nan 8.380 nan 0.000 0.565 287 K N -1.270 118.902 120.400 -0.379 0.000 2.418 287 K HA -0.003 4.317 4.320 -0.000 0.000 0.195 287 K C 0.120 176.384 176.600 -0.559 0.000 1.035 287 K CA 0.257 56.137 56.287 -0.679 0.000 1.003 287 K CB -0.702 31.014 32.500 -1.307 0.000 0.793 287 K HN 0.525 nan 8.250 nan 0.000 0.494 288 N N 2.885 121.431 118.700 -0.257 0.000 3.303 288 N HA -0.045 4.695 4.740 -0.000 0.000 0.304 288 N C -1.163 174.363 175.510 0.027 0.000 1.302 288 N CA 0.132 53.185 53.050 0.006 0.000 1.213 288 N CB -0.608 37.951 38.487 0.119 0.000 1.481 288 N HN 0.041 nan 8.380 nan 0.000 0.546 289 N N 1.915 120.456 118.700 -0.266 0.000 2.572 289 N HA 0.123 4.863 4.740 -0.000 0.000 0.287 289 N C -1.968 173.366 175.510 -0.293 0.000 1.136 289 N CA -0.203 52.815 53.050 -0.053 0.000 0.900 289 N CB 0.418 38.787 38.487 -0.198 0.000 1.484 289 N HN 0.007 nan 8.380 nan 0.000 0.526 290 Y N 2.074 122.552 120.300 0.298 0.000 2.499 290 Y HA 0.420 4.970 4.550 -0.000 0.000 0.347 290 Y C 1.521 177.604 175.900 0.305 0.000 0.987 290 Y CA -0.870 57.384 58.100 0.256 0.000 1.044 290 Y CB 1.976 40.581 38.460 0.242 0.000 1.245 290 Y HN 0.286 nan 8.280 nan 0.000 0.461 291 L N 1.028 122.464 121.223 0.355 0.000 2.093 291 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 291 L C 0.404 177.502 176.870 0.380 0.000 1.085 291 L CA 1.414 56.441 54.840 0.313 0.000 0.755 291 L CB -0.170 42.012 42.059 0.205 0.000 0.904 291 L HN 0.523 nan 8.230 nan 0.000 0.435 292 R N -0.913 119.735 120.500 0.246 0.000 2.686 292 R HA 0.155 4.495 4.340 -0.000 0.000 0.283 292 R C 0.599 176.615 176.300 -0.474 0.000 0.978 292 R CA -0.492 55.587 56.100 -0.035 0.000 0.897 292 R CB 2.024 32.305 30.300 -0.031 0.000 1.192 292 R HN -0.101 nan 8.270 nan 0.000 0.457 293 E N 2.322 121.741 120.200 -1.301 0.000 2.065 293 E HA -0.279 4.071 4.350 -0.000 0.000 0.201 293 E C 1.118 177.344 176.600 -0.623 0.000 1.016 293 E CA 2.029 57.557 56.400 -1.453 0.000 0.818 293 E CB 0.324 28.939 29.700 -1.808 0.000 0.749 293 E HN 0.609 nan 8.360 nan 0.000 0.453 294 E N 0.546 120.487 120.200 -0.433 0.000 2.160 294 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 294 E C 1.717 178.184 176.600 -0.222 0.000 0.991 294 E CA 1.247 57.488 56.400 -0.266 0.000 0.810 294 E CB -0.428 29.163 29.700 -0.182 0.000 0.742 294 E HN 0.495 nan 8.360 nan 0.000 0.466 295 E N 0.544 120.630 120.200 -0.190 0.000 2.047 295 E HA -0.140 4.209 4.350 -0.000 0.000 0.191 295 E C 2.365 178.750 176.600 -0.358 0.000 0.987 295 E CA 1.309 57.633 56.400 -0.126 0.000 0.799 295 E CB -0.407 29.337 29.700 0.073 0.000 0.752 295 E HN 0.344 nan 8.360 nan 0.000 0.449 296 c N 1.079 119.343 118.600 -0.561 0.000 2.413 296 c HA -0.141 4.429 4.570 -0.000 0.000 0.276 296 c C 2.602 176.369 174.090 -0.538 0.000 1.248 296 c CA 0.571 56.328 56.329 -0.954 0.000 1.742 296 c CB -0.967 41.254 42.510 -0.482 0.000 2.017 296 c HN 0.344 nan 8.230 nan 0.000 0.481 297 I N 0.296 120.658 120.570 -0.346 0.000 2.179 297 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 297 I C 2.665 178.638 176.117 -0.240 0.000 1.088 297 I CA 1.460 62.613 61.300 -0.245 0.000 1.357 297 I CB -0.641 37.246 38.000 -0.189 0.000 1.051 297 I HN 0.395 nan 8.210 nan 0.000 0.409 298 L N 0.749 121.841 121.223 -0.217 0.000 2.083 298 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 298 L C 2.740 179.502 176.870 -0.180 0.000 1.083 298 L CA 1.877 56.618 54.840 -0.165 0.000 0.752 298 L CB -0.430 41.554 42.059 -0.125 0.000 0.899 298 L HN 0.265 nan 8.230 nan 0.000 0.433 299 A N -1.116 121.568 122.820 -0.228 0.000 1.898 299 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 299 A C 1.101 178.539 177.584 -0.244 0.000 1.181 299 A CA 1.083 53.005 52.037 -0.192 0.000 0.620 299 A CB -0.588 18.334 19.000 -0.130 0.000 0.819 299 A HN 0.563 nan 8.150 nan 0.000 0.442 300 c N 0.451 118.813 118.600 -0.397 0.000 2.321 300 c HA 0.697 5.267 4.570 -0.000 0.000 0.323 300 c C -0.052 173.696 174.090 -0.570 0.000 1.191 300 c CA -0.921 55.031 56.329 -0.628 0.000 1.455 300 c CB -0.390 41.389 42.510 -1.219 0.000 2.083 300 c HN 0.424 nan 8.230 nan 0.000 0.442 301 R N 1.421 121.723 120.500 -0.331 0.000 2.532 301 R HA 0.557 4.897 4.340 -0.000 0.000 0.297 301 R C 0.448 176.692 176.300 -0.093 0.000 0.984 301 R CA -0.279 55.720 56.100 -0.169 0.000 0.884 301 R CB 1.767 31.998 30.300 -0.116 0.000 1.182 301 R HN 1.049 nan 8.270 nan 0.000 0.442 302 G N 2.096 110.898 108.800 0.003 0.000 2.351 302 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.297 302 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.297 302 G C 0.143 175.081 174.900 0.063 0.000 1.054 302 G CA 0.179 45.307 45.100 0.046 0.000 1.123 302 G HN 0.671 nan 8.290 nan 0.000 0.512 303 V N 0.000 120.023 119.914 0.181 0.000 2.409 303 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 303 V CA 0.000 62.440 62.300 0.234 0.000 1.235 303 V CB 0.000 31.929 31.823 0.176 0.000 1.184 303 V HN 0.000 nan 8.190 nan 0.000 0.556