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 2ayb_1_B DATA FIRST_RESID 281 DATA SEQUENCE SSATPIVQFQ GESNCLKCFR YRLDKHRHLF DLISSTWHWA SPKAPHKHAI DATA SEQUENCE VTVTYHSEEQ RQQFLNVVKI PPTIRHKLGF MSMHLL 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 281 S HA 0.000 nan 4.470 nan 0.000 0.327 281 S C 0.000 174.624 174.600 0.040 0.000 1.055 281 S CA 0.000 58.205 58.200 0.008 0.000 1.107 281 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 282 S N 0.149 115.874 115.700 0.042 0.000 2.677 282 S HA 0.623 5.091 4.470 -0.005 0.000 0.246 282 S C 0.299 174.968 174.600 0.116 0.000 1.005 282 S CA -0.043 58.203 58.200 0.077 0.000 1.062 282 S CB -0.456 62.787 63.200 0.072 0.000 0.778 282 S HN 1.170 nan 8.310 nan 0.000 0.461 283 A N 1.526 124.418 122.820 0.119 0.000 2.249 283 A HA 0.589 4.906 4.320 -0.005 0.000 0.314 283 A C 0.291 178.065 177.584 0.317 0.000 1.290 283 A CA -0.514 51.650 52.037 0.212 0.000 0.893 283 A CB 0.237 19.298 19.000 0.101 0.000 1.165 283 A HN 0.250 nan 8.150 nan 0.000 0.530 284 T N 6.430 121.138 114.554 0.257 0.000 2.752 284 T HA 0.361 4.708 4.350 -0.005 0.000 0.295 284 T C -2.412 172.393 174.700 0.174 0.000 0.923 284 T CA -0.538 61.682 62.100 0.201 0.000 1.112 284 T CB 0.374 69.317 68.868 0.124 0.000 0.884 284 T HN 0.518 nan 8.240 nan 0.000 0.525 285 P HA 0.315 nan 4.420 nan 0.000 0.276 285 P C -0.521 176.752 177.300 -0.046 0.000 1.253 285 P CA -0.258 62.682 63.100 -0.267 0.000 0.766 285 P CB 0.240 31.827 31.700 -0.190 0.000 0.845 286 I N 0.361 120.847 120.570 -0.141 0.000 3.095 286 I HA 0.709 4.876 4.170 -0.005 0.000 0.310 286 I C -1.288 174.816 176.117 -0.021 0.000 1.196 286 I CA -1.532 59.816 61.300 0.079 0.000 0.985 286 I CB 2.511 40.544 38.000 0.054 0.000 1.250 286 I HN -0.053 nan 8.210 nan 0.000 0.446 287 V N 2.317 122.277 119.914 0.076 0.000 2.588 287 V HA 0.445 4.562 4.120 -0.005 0.000 0.304 287 V C -0.513 175.488 176.094 -0.154 0.000 1.042 287 V CA -0.420 61.805 62.300 -0.125 0.000 0.877 287 V CB 1.547 33.238 31.823 -0.220 0.000 0.996 287 V HN 0.837 nan 8.190 nan 0.000 0.425 288 Q N 2.740 122.390 119.800 -0.250 0.000 2.256 288 Q HA 0.642 4.979 4.340 -0.005 0.000 0.257 288 Q C -1.904 173.874 176.000 -0.369 0.000 0.936 288 Q CA -0.509 55.227 55.803 -0.110 0.000 0.903 288 Q CB 1.524 30.280 28.738 0.031 0.000 1.263 288 Q HN 0.642 nan 8.270 nan 0.000 0.440 289 F N 2.834 122.822 119.950 0.063 0.000 2.449 289 F HA 0.339 4.864 4.527 -0.003 0.000 0.342 289 F C 0.049 175.809 175.800 -0.067 0.000 1.127 289 F CA -0.716 57.304 58.000 0.034 0.000 0.975 289 F CB 1.579 40.643 39.000 0.107 0.000 1.146 289 F HN 0.374 nan 8.300 nan 0.000 0.444 290 Q N 2.053 121.858 119.800 0.009 0.000 2.241 290 Q HA 0.896 5.233 4.340 -0.005 0.000 0.262 290 Q C 0.082 175.985 176.000 -0.162 0.000 1.014 290 Q CA -1.058 54.663 55.803 -0.136 0.000 0.885 290 Q CB 2.660 31.214 28.738 -0.307 0.000 1.311 290 Q HN 0.900 nan 8.270 nan 0.000 0.461 291 G N 0.281 108.960 108.800 -0.202 0.000 2.369 291 G HA2 -0.082 3.876 3.960 -0.005 0.000 0.307 291 G HA3 -0.082 3.876 3.960 -0.005 0.000 0.307 291 G C -1.314 173.559 174.900 -0.045 0.000 1.327 291 G CA -0.942 44.052 45.100 -0.177 0.000 0.963 291 G HN 0.446 nan 8.290 nan 0.000 0.590 292 E N 0.220 120.401 120.200 -0.031 0.000 2.452 292 E HA 0.193 4.540 4.350 -0.005 0.000 0.261 292 E C 1.967 178.572 176.600 0.008 0.000 0.987 292 E CA 0.720 57.121 56.400 0.003 0.000 0.926 292 E CB 1.124 30.819 29.700 -0.008 0.000 0.934 292 E HN 0.852 nan 8.360 nan 0.000 0.452 293 S N 3.971 119.683 115.700 0.020 0.000 2.368 293 S HA -0.204 4.263 4.470 -0.005 0.000 0.225 293 S C 1.584 176.202 174.600 0.031 0.000 1.030 293 S CA 1.449 59.667 58.200 0.030 0.000 0.999 293 S CB -0.153 63.071 63.200 0.039 0.000 0.844 293 S HN 0.683 nan 8.310 nan 0.000 0.459 294 N N 0.738 119.450 118.700 0.020 0.000 2.142 294 N HA -0.118 4.619 4.740 -0.005 0.000 0.186 294 N C 1.772 177.293 175.510 0.018 0.000 1.023 294 N CA 1.614 54.674 53.050 0.017 0.000 0.852 294 N CB -0.486 38.005 38.487 0.006 0.000 0.998 294 N HN 0.537 nan 8.380 nan 0.000 0.424 295 C N 0.999 120.304 119.300 0.009 0.000 2.393 295 C HA -0.109 4.348 4.460 -0.005 0.000 0.276 295 C C 2.857 177.877 174.990 0.049 0.000 1.215 295 C CA 0.436 59.457 59.018 0.006 0.000 1.743 295 C CB -1.365 26.356 27.740 -0.031 0.000 2.044 295 C HN 0.459 nan 8.230 nan 0.000 0.464 296 L N 0.934 122.191 121.223 0.056 0.000 2.042 296 L HA -0.190 4.147 4.340 -0.005 0.000 0.210 296 L C 2.752 179.687 176.870 0.108 0.000 1.076 296 L CA 1.554 56.462 54.840 0.113 0.000 0.749 296 L CB -0.945 41.164 42.059 0.084 0.000 0.893 296 L HN 0.360 nan 8.230 nan 0.000 0.432 297 K N 0.520 120.964 120.400 0.073 0.000 2.032 297 K HA -0.273 4.044 4.320 -0.005 0.000 0.218 297 K C 2.123 178.774 176.600 0.086 0.000 1.054 297 K CA 2.690 59.018 56.287 0.068 0.000 0.941 297 K CB -0.523 32.008 32.500 0.052 0.000 0.720 297 K HN 0.441 nan 8.250 nan 0.000 0.449 298 C N 0.270 119.618 119.300 0.080 0.000 2.476 298 C HA -0.056 4.401 4.460 -0.005 0.000 0.278 298 C C 2.539 177.621 174.990 0.153 0.000 1.274 298 C CA 0.230 59.298 59.018 0.084 0.000 1.713 298 C CB -1.357 26.394 27.740 0.018 0.000 2.039 298 C HN 0.546 nan 8.230 nan 0.000 0.484 299 F N 2.419 122.340 119.950 -0.049 0.000 2.111 299 F HA -0.248 4.276 4.527 -0.005 0.000 0.300 299 F C 2.606 178.337 175.800 -0.114 0.000 1.088 299 F CA 2.145 60.077 58.000 -0.113 0.000 1.243 299 F CB -0.623 38.261 39.000 -0.193 0.000 0.996 299 F HN 0.153 nan 8.300 nan 0.000 0.483 300 R N -1.354 119.047 120.500 -0.164 0.000 2.062 300 R HA -0.237 4.101 4.340 -0.005 0.000 0.231 300 R C 2.393 178.626 176.300 -0.112 0.000 1.136 300 R CA 1.782 57.730 56.100 -0.252 0.000 0.948 300 R CB -1.087 29.156 30.300 -0.095 0.000 0.845 300 R HN 0.398 nan 8.270 nan 0.000 0.430 301 Y N 1.250 121.494 120.300 -0.094 0.000 2.102 301 Y HA -0.316 4.231 4.550 -0.005 0.000 0.280 301 Y C 2.305 178.181 175.900 -0.040 0.000 1.178 301 Y CA 2.192 60.267 58.100 -0.042 0.000 1.146 301 Y CB -0.260 38.193 38.460 -0.012 0.000 0.968 301 Y HN 0.005 nan 8.280 nan 0.000 0.504 302 R N 0.268 120.909 120.500 0.235 0.000 2.096 302 R HA -0.159 4.178 4.340 -0.005 0.000 0.240 302 R C 1.923 178.211 176.300 -0.020 0.000 1.139 302 R CA 1.682 57.860 56.100 0.129 0.000 0.952 302 R CB -0.901 29.460 30.300 0.102 0.000 0.854 302 R HN 0.428 nan 8.270 nan 0.000 0.436 303 L N 1.048 122.132 121.223 -0.231 0.000 2.821 303 L HA -0.087 4.250 4.340 -0.005 0.000 0.254 303 L C 0.748 177.677 176.870 0.098 0.000 1.151 303 L CA 0.482 55.172 54.840 -0.251 0.000 0.937 303 L CB -0.580 41.071 42.059 -0.681 0.000 1.141 303 L HN 0.333 nan 8.230 nan 0.000 0.425 304 D N 0.391 120.732 120.400 -0.097 0.000 6.315 304 D HA -0.337 4.301 4.640 -0.005 0.000 0.202 304 D C 1.493 177.807 176.300 0.023 0.000 2.056 304 D CA 2.048 55.992 54.000 -0.094 0.000 0.528 304 D CB 0.122 40.844 40.800 -0.130 0.000 0.387 304 D HN 0.219 nan 8.370 nan 0.000 1.135 305 K N -1.939 118.536 120.400 0.125 0.000 2.477 305 K HA 0.175 4.492 4.320 -0.005 0.000 0.208 305 K C 0.413 176.949 176.600 -0.106 0.000 1.117 305 K CA 0.030 56.362 56.287 0.075 0.000 1.039 305 K CB 0.733 33.309 32.500 0.126 0.000 0.937 305 K HN 0.492 nan 8.250 nan 0.000 0.570 306 H N -0.077 119.043 119.070 0.083 0.000 3.297 306 H HA 0.199 4.752 4.556 -0.005 0.000 0.254 306 H C 1.005 176.311 175.328 -0.037 0.000 1.192 306 H CA -0.092 55.926 56.048 -0.051 0.000 1.058 306 H CB 0.922 30.624 29.762 -0.100 0.000 1.777 306 H HN 0.037 nan 8.280 nan 0.000 0.696 307 R N 0.976 121.538 120.500 0.103 0.000 2.153 307 R HA -0.202 4.135 4.340 -0.005 0.000 0.252 307 R C 1.842 177.977 176.300 -0.275 0.000 1.158 307 R CA 2.020 58.010 56.100 -0.184 0.000 0.975 307 R CB -0.737 29.526 30.300 -0.061 0.000 0.871 307 R HN 0.517 nan 8.270 nan 0.000 0.450 308 H N 0.655 119.683 119.070 -0.071 0.000 2.428 308 H HA 0.050 4.603 4.556 -0.004 0.000 0.296 308 H C 1.948 177.347 175.328 0.118 0.000 1.062 308 H CA 0.726 56.772 56.048 -0.003 0.000 1.350 308 H CB -0.445 29.319 29.762 0.004 0.000 1.403 308 H HN 0.205 nan 8.280 nan 0.000 0.533 309 L N 0.347 121.398 121.223 -0.286 0.000 2.376 309 L HA 0.055 4.393 4.340 -0.005 0.000 0.219 309 L C 0.665 177.914 176.870 0.630 0.000 1.133 309 L CA 0.620 55.544 54.840 0.139 0.000 0.816 309 L CB -0.103 41.943 42.059 -0.022 0.000 0.933 309 L HN 0.232 nan 8.230 nan 0.000 0.449 310 F N -4.485 115.590 119.950 0.207 0.000 3.084 310 F HA 0.528 5.051 4.527 -0.006 0.000 0.336 310 F C 0.416 176.089 175.800 -0.212 0.000 1.230 310 F CA -0.939 57.028 58.000 -0.055 0.000 0.993 310 F CB 0.761 39.611 39.000 -0.251 0.000 1.496 310 F HN -0.337 nan 8.300 nan 0.000 0.522 311 D N -0.183 119.968 120.400 -0.416 0.000 3.137 311 D HA 0.381 5.018 4.640 -0.005 0.000 0.236 311 D C -0.625 175.502 176.300 -0.289 0.000 1.557 311 D CA 0.476 54.178 54.000 -0.497 0.000 1.305 311 D CB 0.407 40.817 40.800 -0.650 0.000 1.065 311 D HN 0.418 nan 8.370 nan 0.000 0.290 312 L N 1.475 122.622 121.223 -0.126 0.000 2.334 312 L HA 0.547 4.884 4.340 -0.005 0.000 0.276 312 L C -0.587 176.340 176.870 0.096 0.000 1.014 312 L CA -0.928 53.901 54.840 -0.019 0.000 0.815 312 L CB 2.565 44.594 42.059 -0.049 0.000 1.268 312 L HN 0.204 nan 8.230 nan 0.000 0.428 313 I N 1.408 122.055 120.570 0.129 0.000 2.545 313 I HA 0.373 4.541 4.170 -0.005 0.000 0.292 313 I C 0.184 176.325 176.117 0.040 0.000 1.040 313 I CA -0.097 61.249 61.300 0.077 0.000 1.068 313 I CB 2.106 40.161 38.000 0.093 0.000 1.251 313 I HN 0.768 nan 8.210 nan 0.000 0.424 314 S N 4.459 120.188 115.700 0.049 0.000 2.652 314 S HA 0.537 5.004 4.470 -0.005 0.000 0.270 314 S C 0.218 174.871 174.600 0.088 0.000 1.243 314 S CA -0.408 57.827 58.200 0.058 0.000 0.999 314 S CB 1.407 64.660 63.200 0.089 0.000 0.973 314 S HN 0.729 nan 8.310 nan 0.000 0.544 315 S N 0.485 116.234 115.700 0.081 0.000 2.626 315 S HA 0.291 4.758 4.470 -0.005 0.000 0.257 315 S C 0.323 175.048 174.600 0.208 0.000 1.288 315 S CA -0.246 58.017 58.200 0.104 0.000 0.980 315 S CB -0.043 63.199 63.200 0.070 0.000 0.975 315 S HN 1.032 nan 8.310 nan 0.000 0.577 316 T N 2.366 117.024 114.554 0.172 0.000 2.794 316 T HA 0.374 4.721 4.350 -0.005 0.000 0.304 316 T C -0.037 174.791 174.700 0.213 0.000 0.973 316 T CA -0.847 61.359 62.100 0.177 0.000 0.972 316 T CB -0.863 68.064 68.868 0.099 0.000 0.952 316 T HN 0.636 nan 8.240 nan 0.000 0.509 317 W N 5.875 127.150 121.300 -0.041 0.000 2.848 317 W HA 0.653 5.310 4.660 -0.005 0.000 0.396 317 W C -0.204 176.263 176.519 -0.087 0.000 1.553 317 W CA -0.919 56.338 57.345 -0.147 0.000 1.488 317 W CB 0.105 29.411 29.460 -0.256 0.000 1.732 317 W HN 0.790 nan 8.180 nan 0.000 0.681 318 H N -3.357 115.685 119.070 -0.047 0.000 2.917 318 H HA 0.253 4.806 4.556 -0.004 0.000 0.299 318 H C -2.108 173.147 175.328 -0.122 0.000 1.418 318 H CA -1.148 54.735 56.048 -0.276 0.000 1.138 318 H CB 0.344 30.058 29.762 -0.081 0.000 1.830 318 H HN 0.562 nan 8.280 nan 0.000 0.514 319 W N 0.695 122.136 121.300 0.234 0.000 2.338 319 W HA 0.576 5.232 4.660 -0.007 0.000 0.307 319 W C 0.813 177.463 176.519 0.219 0.000 1.167 319 W CA -0.141 57.303 57.345 0.164 0.000 1.208 319 W CB 1.636 31.087 29.460 -0.015 0.000 1.228 319 W HN 0.824 nan 8.180 nan 0.000 0.499 320 A N 2.353 125.429 122.820 0.427 0.000 2.030 320 A HA 0.018 4.335 4.320 -0.005 0.000 0.215 320 A C 1.310 179.020 177.584 0.209 0.000 1.164 320 A CA 0.630 52.848 52.037 0.301 0.000 0.697 320 A CB -0.609 18.504 19.000 0.188 0.000 0.827 320 A HN 0.516 nan 8.150 nan 0.000 0.457 321 S N -0.156 115.652 115.700 0.179 0.000 2.614 321 S HA 0.348 4.816 4.470 -0.005 0.000 0.265 321 S C -1.674 172.968 174.600 0.069 0.000 1.303 321 S CA -0.691 57.569 58.200 0.099 0.000 1.000 321 S CB 0.171 63.411 63.200 0.066 0.000 0.935 321 S HN 0.101 nan 8.310 nan 0.000 0.551 322 P HA 0.072 nan 4.420 nan 0.000 0.230 322 P C 0.369 177.665 177.300 -0.007 0.000 1.158 322 P CA 0.799 63.909 63.100 0.016 0.000 0.769 322 P CB -0.039 31.668 31.700 0.011 0.000 0.807 323 K N -0.059 120.332 120.400 -0.015 0.000 2.551 323 K HA 0.222 4.539 4.320 -0.005 0.000 0.192 323 K C 0.633 177.175 176.600 -0.097 0.000 1.027 323 K CA -0.280 55.977 56.287 -0.051 0.000 1.059 323 K CB -0.239 32.229 32.500 -0.054 0.000 0.831 323 K HN 0.070 nan 8.250 nan 0.000 0.508 324 A N 2.956 125.733 122.820 -0.072 0.000 2.583 324 A HA -0.035 4.283 4.320 -0.005 0.000 0.249 324 A C -1.032 176.438 177.584 -0.189 0.000 1.035 324 A CA -0.826 51.141 52.037 -0.117 0.000 0.777 324 A CB 0.002 18.987 19.000 -0.025 0.000 0.942 324 A HN 0.156 nan 8.150 nan 0.000 0.516 325 P HA -0.050 nan 4.420 nan 0.000 0.218 325 P C 0.334 177.555 177.300 -0.131 0.000 1.152 325 P CA 2.023 64.981 63.100 -0.237 0.000 0.826 325 P CB 0.047 31.571 31.700 -0.293 0.000 0.790 326 H N -2.425 116.625 119.070 -0.033 0.000 4.156 326 H HA 0.629 5.182 4.556 -0.005 0.000 0.407 326 H C 0.603 175.855 175.328 -0.127 0.000 1.457 326 H CA -0.588 55.392 56.048 -0.112 0.000 1.102 326 H CB 0.285 29.950 29.762 -0.162 0.000 0.981 326 H HN -0.357 nan 8.280 nan 0.000 0.776 327 K N -1.318 119.114 120.400 0.054 0.000 2.570 327 K HA 0.125 4.442 4.320 -0.005 0.000 0.201 327 K C -0.483 176.097 176.600 -0.034 0.000 1.730 327 K CA -0.296 55.948 56.287 -0.070 0.000 1.034 327 K CB 0.648 33.045 32.500 -0.172 0.000 1.471 327 K HN 0.405 nan 8.250 nan 0.000 0.608 328 H N 0.886 120.101 119.070 0.241 0.000 2.745 328 H HA 0.278 4.831 4.556 -0.005 0.000 0.373 328 H C 0.429 175.773 175.328 0.027 0.000 1.226 328 H CA 0.152 56.218 56.048 0.031 0.000 1.435 328 H CB 0.606 30.261 29.762 -0.179 0.000 1.461 328 H HN 0.199 nan 8.280 nan 0.000 0.616 329 A N 1.798 124.679 122.820 0.102 0.000 2.287 329 A HA 0.571 4.888 4.320 -0.005 0.000 0.273 329 A C 0.148 177.654 177.584 -0.131 0.000 1.091 329 A CA -0.365 51.672 52.037 -0.000 0.000 0.817 329 A CB 0.266 19.278 19.000 0.021 0.000 1.069 329 A HN 0.617 nan 8.150 nan 0.000 0.492 330 I N -0.166 120.192 120.570 -0.354 0.000 2.686 330 I HA 0.455 4.623 4.170 -0.005 0.000 0.295 330 I C -1.239 174.697 176.117 -0.302 0.000 1.114 330 I CA -0.836 60.157 61.300 -0.512 0.000 1.038 330 I CB 2.264 39.468 38.000 -1.328 0.000 1.238 330 I HN 0.261 nan 8.210 nan 0.000 0.420 331 V N 3.198 123.144 119.914 0.053 0.000 2.483 331 V HA 0.341 4.459 4.120 -0.005 0.000 0.297 331 V C -0.016 176.331 176.094 0.421 0.000 1.027 331 V CA -0.443 62.014 62.300 0.263 0.000 0.855 331 V CB 2.145 34.071 31.823 0.172 0.000 0.995 331 V HN 0.805 nan 8.190 nan 0.000 0.424 332 T N 4.431 119.282 114.554 0.494 0.000 2.907 332 T HA 0.554 4.902 4.350 -0.005 0.000 0.298 332 T C -0.259 174.554 174.700 0.188 0.000 1.017 332 T CA -0.235 62.068 62.100 0.339 0.000 1.118 332 T CB 1.455 70.477 68.868 0.257 0.000 0.948 332 T HN 0.370 nan 8.240 nan 0.000 0.531 333 V N 2.920 122.916 119.914 0.136 0.000 2.686 333 V HA 0.598 4.716 4.120 -0.005 0.000 0.306 333 V C 0.397 176.373 176.094 -0.198 0.000 1.065 333 V CA -0.890 61.369 62.300 -0.067 0.000 0.894 333 V CB 2.171 33.899 31.823 -0.158 0.000 1.004 333 V HN 1.137 nan 8.190 nan 0.000 0.424 334 T N 2.366 116.741 114.554 -0.298 0.000 2.948 334 T HA 0.808 5.156 4.350 -0.005 0.000 0.285 334 T C -1.086 173.194 174.700 -0.699 0.000 1.019 334 T CA -0.355 61.566 62.100 -0.298 0.000 1.013 334 T CB 1.750 70.546 68.868 -0.120 0.000 1.117 334 T HN 0.373 nan 8.240 nan 0.000 0.533 335 Y N -0.951 119.284 120.300 -0.107 0.000 2.609 335 Y HA 0.467 5.013 4.550 -0.006 0.000 0.342 335 Y C 1.430 177.239 175.900 -0.152 0.000 1.058 335 Y CA -1.025 56.992 58.100 -0.138 0.000 1.055 335 Y CB 1.618 40.035 38.460 -0.072 0.000 1.292 335 Y HN 0.718 nan 8.280 nan 0.000 0.476 336 H N 0.166 119.366 119.070 0.217 0.000 2.317 336 H HA 0.085 4.637 4.556 -0.006 0.000 0.304 336 H C 0.272 175.685 175.328 0.141 0.000 1.067 336 H CA 1.379 57.510 56.048 0.138 0.000 1.352 336 H CB 0.234 30.061 29.762 0.108 0.000 1.398 336 H HN 0.476 nan 8.280 nan 0.000 0.510 337 S N -0.681 115.182 115.700 0.272 0.000 2.569 337 S HA 0.223 4.691 4.470 -0.005 0.000 0.280 337 S C 0.677 175.353 174.600 0.126 0.000 1.111 337 S CA -0.867 57.441 58.200 0.181 0.000 0.887 337 S CB 3.086 66.380 63.200 0.155 0.000 1.095 337 S HN 0.168 nan 8.310 nan 0.000 0.476 338 E N 0.540 120.797 120.200 0.096 0.000 2.273 338 E HA -0.209 4.139 4.350 -0.005 0.000 0.198 338 E C 1.633 178.235 176.600 0.003 0.000 1.002 338 E CA 1.503 57.922 56.400 0.031 0.000 0.828 338 E CB 0.037 29.792 29.700 0.092 0.000 0.747 338 E HN 0.765 nan 8.360 nan 0.000 0.491 339 E N 0.061 120.292 120.200 0.052 0.000 2.076 339 E HA -0.209 4.139 4.350 -0.005 0.000 0.190 339 E C 2.057 178.703 176.600 0.076 0.000 0.979 339 E CA 0.676 57.111 56.400 0.058 0.000 0.807 339 E CB 0.010 29.754 29.700 0.074 0.000 0.761 339 E HN 0.297 nan 8.360 nan 0.000 0.454 340 Q N 0.947 120.823 119.800 0.126 0.000 2.124 340 Q HA -0.225 4.112 4.340 -0.005 0.000 0.202 340 Q C 2.290 178.389 176.000 0.166 0.000 0.977 340 Q CA 1.462 57.392 55.803 0.212 0.000 0.850 340 Q CB -0.074 28.865 28.738 0.335 0.000 0.901 340 Q HN 0.112 nan 8.270 nan 0.000 0.429 341 R N 0.376 120.807 120.500 -0.114 0.000 2.096 341 R HA -0.265 4.072 4.340 -0.005 0.000 0.229 341 R C 2.386 178.517 176.300 -0.282 0.000 1.134 341 R CA 2.203 57.865 56.100 -0.729 0.000 0.917 341 R CB -0.520 29.289 30.300 -0.818 0.000 0.832 341 R HN 0.169 nan 8.270 nan 0.000 0.430 342 Q N 0.499 120.214 119.800 -0.143 0.000 2.152 342 Q HA -0.269 4.068 4.340 -0.005 0.000 0.206 342 Q C 2.085 178.121 176.000 0.059 0.000 0.985 342 Q CA 2.395 58.179 55.803 -0.032 0.000 0.863 342 Q CB -0.291 28.440 28.738 -0.012 0.000 0.904 342 Q HN 0.627 nan 8.270 nan 0.000 0.422 343 Q N -1.157 118.700 119.800 0.096 0.000 2.020 343 Q HA -0.182 4.155 4.340 -0.005 0.000 0.202 343 Q C 1.947 178.065 176.000 0.196 0.000 0.982 343 Q CA 1.624 57.509 55.803 0.136 0.000 0.838 343 Q CB -0.418 28.410 28.738 0.150 0.000 0.899 343 Q HN 0.567 nan 8.270 nan 0.000 0.423 344 F N 0.975 120.974 119.950 0.081 0.000 2.063 344 F HA -0.351 4.175 4.527 -0.002 0.000 0.298 344 F C 1.800 177.647 175.800 0.079 0.000 1.105 344 F CA 1.790 59.867 58.000 0.128 0.000 1.215 344 F CB -0.216 38.925 39.000 0.235 0.000 0.972 344 F HN 0.095 nan 8.300 nan 0.000 0.483 345 L N 0.419 121.945 121.223 0.505 0.000 2.042 345 L HA -0.292 4.045 4.340 -0.005 0.000 0.210 345 L C 1.978 178.941 176.870 0.156 0.000 1.076 345 L CA 2.209 57.248 54.840 0.331 0.000 0.749 345 L CB -0.980 41.170 42.059 0.152 0.000 0.893 345 L HN 0.308 nan 8.230 nan 0.000 0.432 346 N N -0.756 118.013 118.700 0.116 0.000 2.142 346 N HA -0.138 4.599 4.740 -0.005 0.000 0.186 346 N C 1.732 177.274 175.510 0.053 0.000 1.023 346 N CA 1.072 54.166 53.050 0.073 0.000 0.852 346 N CB -0.119 38.408 38.487 0.066 0.000 0.998 346 N HN 0.064 nan 8.380 nan 0.000 0.424 347 V N 1.015 120.956 119.914 0.044 0.000 2.548 347 V HA -0.033 4.084 4.120 -0.005 0.000 0.249 347 V C 0.809 176.901 176.094 -0.003 0.000 1.055 347 V CA 0.810 63.127 62.300 0.028 0.000 1.065 347 V CB -0.248 31.595 31.823 0.033 0.000 0.681 347 V HN 0.064 nan 8.190 nan 0.000 0.462 348 V N 0.726 120.594 119.914 -0.078 0.000 2.407 348 V HA 0.292 4.409 4.120 -0.005 0.000 0.278 348 V C 0.161 176.232 176.094 -0.038 0.000 1.037 348 V CA -0.692 61.518 62.300 -0.151 0.000 0.900 348 V CB 1.287 32.830 31.823 -0.467 0.000 0.983 348 V HN 0.272 nan 8.190 nan 0.000 0.459 349 K N 4.980 125.361 120.400 -0.032 0.000 2.229 349 K HA 0.442 4.760 4.320 -0.005 0.000 0.247 349 K C -0.377 176.192 176.600 -0.052 0.000 1.117 349 K CA -0.321 55.954 56.287 -0.020 0.000 1.036 349 K CB -0.032 32.465 32.500 -0.006 0.000 1.654 349 K HN 0.610 nan 8.250 nan 0.000 0.405 350 I N 5.628 126.153 120.570 -0.074 0.000 2.662 350 I HA -0.007 4.161 4.170 -0.005 0.000 0.285 350 I C -1.768 174.217 176.117 -0.220 0.000 1.161 350 I CA -1.500 59.664 61.300 -0.227 0.000 1.415 350 I CB 0.158 38.070 38.000 -0.146 0.000 1.385 350 I HN 0.392 nan 8.210 nan 0.000 0.552 351 P HA 0.036 nan 4.420 nan 0.000 0.267 351 P C -2.070 175.139 177.300 -0.152 0.000 1.200 351 P CA -0.900 62.079 63.100 -0.201 0.000 0.772 351 P CB 0.019 31.579 31.700 -0.234 0.000 0.855 352 P HA -0.072 nan 4.420 nan 0.000 0.231 352 P C 1.014 178.271 177.300 -0.071 0.000 1.168 352 P CA 1.021 64.083 63.100 -0.063 0.000 0.779 352 P CB -0.407 31.267 31.700 -0.043 0.000 0.844 353 T N -3.239 111.262 114.554 -0.089 0.000 3.163 353 T HA 0.075 4.422 4.350 -0.005 0.000 0.260 353 T C 0.632 175.263 174.700 -0.115 0.000 1.156 353 T CA 0.409 62.454 62.100 -0.092 0.000 1.072 353 T CB -0.882 67.935 68.868 -0.085 0.000 0.937 353 T HN 0.011 nan 8.240 nan 0.000 0.528 354 I N 1.809 122.308 120.570 -0.117 0.000 2.410 354 I HA 0.437 4.605 4.170 -0.005 0.000 0.286 354 I C -0.101 176.021 176.117 0.007 0.000 1.009 354 I CA -1.095 60.147 61.300 -0.097 0.000 1.111 354 I CB 1.794 39.671 38.000 -0.206 0.000 1.262 354 I HN 0.012 nan 8.210 nan 0.000 0.443 355 R N 5.373 125.869 120.500 -0.007 0.000 2.668 355 R HA 0.673 5.011 4.340 -0.005 0.000 0.279 355 R C -0.831 175.480 176.300 0.019 0.000 0.976 355 R CA -0.916 55.188 56.100 0.006 0.000 0.978 355 R CB 1.611 31.831 30.300 -0.133 0.000 1.133 355 R HN 0.611 nan 8.270 nan 0.000 0.484 356 H N -0.415 118.534 119.070 -0.202 0.000 2.985 356 H HA 0.629 5.182 4.556 -0.005 0.000 0.360 356 H C -1.269 173.888 175.328 -0.285 0.000 1.221 356 H CA -1.250 54.557 56.048 -0.402 0.000 1.121 356 H CB 1.837 31.209 29.762 -0.649 0.000 1.854 356 H HN 0.363 nan 8.280 nan 0.000 0.551 357 K N 0.636 120.869 120.400 -0.277 0.000 2.482 357 K HA 0.547 4.865 4.320 -0.005 0.000 0.257 357 K C -1.063 175.440 176.600 -0.162 0.000 0.969 357 K CA -0.559 55.603 56.287 -0.208 0.000 0.842 357 K CB 2.715 35.142 32.500 -0.121 0.000 1.359 357 K HN 0.457 nan 8.250 nan 0.000 0.441 358 L N 0.691 121.838 121.223 -0.127 0.000 2.331 358 L HA 0.876 5.213 4.340 -0.005 0.000 0.275 358 L C 0.504 177.301 176.870 -0.122 0.000 1.022 358 L CA -0.363 54.387 54.840 -0.150 0.000 0.812 358 L CB 1.943 43.912 42.059 -0.150 0.000 1.257 358 L HN 0.800 nan 8.230 nan 0.000 0.435 359 G N 0.506 109.176 108.800 -0.217 0.000 2.578 359 G HA2 0.676 4.633 3.960 -0.005 0.000 0.302 359 G HA3 0.676 4.633 3.960 -0.005 0.000 0.302 359 G C -1.996 172.675 174.900 -0.381 0.000 1.243 359 G CA -0.381 44.655 45.100 -0.106 0.000 0.843 359 G HN 0.237 nan 8.290 nan 0.000 0.486 360 F N 0.155 120.135 119.950 0.050 0.000 2.641 360 F HA 0.742 5.279 4.527 0.015 0.000 0.308 360 F C 0.165 175.998 175.800 0.055 0.000 1.105 360 F CA -0.784 57.248 58.000 0.054 0.000 0.964 360 F CB 2.542 41.568 39.000 0.044 0.000 1.294 360 F HN 0.709 nan 8.300 nan 0.000 0.442 361 M N -0.200 119.541 119.600 0.235 0.000 2.618 361 M HA 0.680 5.157 4.480 -0.005 0.000 0.281 361 M C -1.323 175.059 176.300 0.136 0.000 1.267 361 M CA -0.799 54.589 55.300 0.146 0.000 0.845 361 M CB 2.192 34.844 32.600 0.087 0.000 1.732 361 M HN 0.370 nan 8.290 nan 0.000 0.461 362 S N 2.360 118.108 115.700 0.080 0.000 2.537 362 S HA 0.125 4.593 4.470 -0.005 0.000 0.286 362 S C 1.078 175.773 174.600 0.160 0.000 1.299 362 S CA -0.211 58.062 58.200 0.121 0.000 1.067 362 S CB 0.564 63.744 63.200 -0.033 0.000 0.864 362 S HN 0.792 nan 8.310 nan 0.000 0.494 363 M N 2.532 122.243 119.600 0.186 0.000 2.132 363 M HA -0.036 4.441 4.480 -0.005 0.000 0.263 363 M C 1.615 178.009 176.300 0.158 0.000 1.065 363 M CA 1.873 57.259 55.300 0.143 0.000 1.122 363 M CB -0.952 31.717 32.600 0.116 0.000 1.365 363 M HN 0.844 nan 8.290 nan 0.000 0.411 364 H N 0.958 120.045 119.070 0.028 0.000 1.458 364 H HA -0.290 4.258 4.556 -0.014 0.000 0.091 364 H C 1.396 176.729 175.328 0.009 0.000 1.270 364 H CA 2.823 58.882 56.048 0.018 0.000 1.898 364 H CB -0.741 29.034 29.762 0.023 0.000 2.254 364 H HN 0.531 nan 8.280 nan 0.000 0.960 365 L N 0.852 122.190 121.223 0.193 0.000 2.592 365 L HA 0.193 4.531 4.340 -0.005 0.000 0.227 365 L C 0.662 177.546 176.870 0.023 0.000 1.127 365 L CA -0.273 54.600 54.840 0.055 0.000 0.884 365 L CB 0.063 42.100 42.059 -0.037 0.000 1.065 365 L HN 0.161 nan 8.230 nan 0.000 0.457 366 L N 0.000 121.246 121.223 0.038 0.000 2.949 366 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 366 L CA 0.000 54.847 54.840 0.012 0.000 0.813 366 L CB 0.000 42.068 42.059 0.015 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502