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 1s12_1_D DATA FIRST_RESID 301 DATA SEQUENCE MIKVTVTNSF FEVTGHAPDK TLCASVSLLT QHVANFLKAE KKAKIKKESG DATA SEQUENCE YLKVKFEELE NCEVKVLAAM VRSLKELEQK FPSQIRVEVI D 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 301 M HA 0.000 nan 4.480 nan 0.000 0.227 301 M C 0.000 176.309 176.300 0.014 0.000 1.140 301 M CA 0.000 55.319 55.300 0.031 0.000 0.988 301 M CB 0.000 32.620 32.600 0.033 0.000 1.302 302 I N 4.638 125.205 120.570 -0.005 0.000 2.441 302 I HA 0.304 4.475 4.170 0.001 0.000 0.287 302 I C -0.290 175.819 176.117 -0.014 0.000 1.049 302 I CA -0.215 61.066 61.300 -0.033 0.000 1.381 302 I CB 1.176 39.145 38.000 -0.051 0.000 1.409 302 I HN 0.593 nan 8.210 nan 0.000 0.523 303 K N 5.613 126.005 120.400 -0.015 0.000 2.323 303 K HA 0.646 4.966 4.320 0.001 0.000 0.259 303 K C -1.358 175.241 176.600 -0.002 0.000 0.947 303 K CA -0.657 55.631 56.287 0.002 0.000 0.819 303 K CB 2.516 35.028 32.500 0.020 0.000 1.109 303 K HN 0.265 nan 8.250 nan 0.000 0.429 304 V N 2.513 122.426 119.914 -0.001 0.000 2.444 304 V HA 0.335 4.455 4.120 0.001 0.000 0.294 304 V C -0.573 175.523 176.094 0.004 0.000 1.022 304 V CA -0.733 61.566 62.300 -0.002 0.000 0.850 304 V CB 1.908 33.710 31.823 -0.036 0.000 0.992 304 V HN 0.774 nan 8.190 nan 0.000 0.426 305 T N 4.368 118.937 114.554 0.025 0.000 2.792 305 T HA 0.658 5.008 4.350 0.001 0.000 0.280 305 T C -0.516 174.147 174.700 -0.063 0.000 0.990 305 T CA -0.449 61.647 62.100 -0.007 0.000 0.960 305 T CB 1.687 70.578 68.868 0.038 0.000 0.939 305 T HN 0.344 nan 8.240 nan 0.000 0.439 306 V N 3.958 123.813 119.914 -0.098 0.000 2.483 306 V HA 0.707 4.827 4.120 0.001 0.000 0.297 306 V C 0.455 176.454 176.094 -0.158 0.000 1.027 306 V CA -0.722 61.522 62.300 -0.093 0.000 0.855 306 V CB 1.713 33.522 31.823 -0.024 0.000 0.995 306 V HN 1.133 nan 8.190 nan 0.000 0.424 307 T N 0.461 114.854 114.554 -0.268 0.000 2.676 307 T HA 0.386 4.736 4.350 0.001 0.000 0.269 307 T C 0.575 175.300 174.700 0.042 0.000 0.952 307 T CA -0.704 61.284 62.100 -0.186 0.000 1.040 307 T CB 1.480 70.130 68.868 -0.362 0.000 1.352 307 T HN 0.314 nan 8.240 nan 0.000 0.554 308 N N 0.119 118.869 118.700 0.083 0.000 2.446 308 N HA 0.094 4.834 4.740 0.001 0.000 0.179 308 N C 1.471 177.189 175.510 0.346 0.000 1.054 308 N CA 0.561 53.722 53.050 0.185 0.000 0.905 308 N CB -0.054 38.503 38.487 0.116 0.000 0.973 308 N HN 0.545 nan 8.380 nan 0.000 0.448 309 S N -0.211 115.639 115.700 0.249 0.000 2.506 309 S HA 0.227 4.698 4.470 0.001 0.000 0.219 309 S C 0.102 174.613 174.600 -0.148 0.000 1.031 309 S CA -0.209 58.137 58.200 0.243 0.000 0.911 309 S CB 0.478 63.843 63.200 0.276 0.000 0.812 309 S HN 0.420 nan 8.310 nan 0.000 0.497 310 F N 0.014 119.590 119.950 -0.622 0.000 2.900 310 F HA 0.637 5.164 4.527 0.000 0.000 0.321 310 F C -1.926 173.646 175.800 -0.380 0.000 1.160 310 F CA -2.624 54.676 58.000 -1.167 0.000 0.890 310 F CB 0.467 39.097 39.000 -0.616 0.000 1.334 310 F HN -0.005 nan 8.300 nan 0.000 0.459 311 F N -0.292 119.448 119.950 -0.350 0.000 2.576 311 F HA 0.852 5.380 4.527 0.001 0.000 0.313 311 F C -1.169 174.643 175.800 0.020 0.000 1.078 311 F CA -0.762 57.141 58.000 -0.162 0.000 0.921 311 F CB 2.293 41.326 39.000 0.054 0.000 1.232 311 F HN 0.856 nan 8.300 nan 0.000 0.459 312 E N 2.546 122.929 120.200 0.305 0.000 2.272 312 E HA 0.622 4.972 4.350 0.001 0.000 0.269 312 E C -2.036 174.615 176.600 0.085 0.000 0.877 312 E CA -1.002 55.485 56.400 0.145 0.000 0.755 312 E CB 2.767 32.572 29.700 0.174 0.000 1.192 312 E HN 0.691 nan 8.360 nan 0.000 0.422 313 V N 3.408 123.299 119.914 -0.038 0.000 2.444 313 V HA 0.510 4.631 4.120 0.001 0.000 0.294 313 V C -0.097 175.915 176.094 -0.136 0.000 1.022 313 V CA -0.520 61.751 62.300 -0.047 0.000 0.850 313 V CB 1.348 33.175 31.823 0.005 0.000 0.992 313 V HN 0.853 nan 8.190 nan 0.000 0.426 314 T N 0.755 115.262 114.554 -0.077 0.000 2.883 314 T HA 0.916 5.267 4.350 0.001 0.000 0.296 314 T C 0.116 174.770 174.700 -0.078 0.000 1.117 314 T CA -0.076 61.997 62.100 -0.045 0.000 1.006 314 T CB 1.797 70.699 68.868 0.056 0.000 1.191 314 T HN 2.024 nan 8.240 nan 0.000 0.508 315 G N 0.832 109.582 108.800 -0.084 0.000 2.782 315 G HA2 0.156 4.116 3.960 0.001 0.000 0.228 315 G HA3 0.156 4.116 3.960 0.001 0.000 0.228 315 G C -1.176 173.519 174.900 -0.341 0.000 1.372 315 G CA -0.322 44.734 45.100 -0.074 0.000 0.862 315 G HN 1.263 nan 8.290 nan 0.000 0.547 316 H N -0.869 118.211 119.070 0.017 0.000 2.961 316 H HA 0.746 5.303 4.556 0.001 0.000 0.371 316 H C 0.471 175.793 175.328 -0.010 0.000 1.190 316 H CA 0.206 56.255 56.048 0.002 0.000 1.138 316 H CB 1.832 31.597 29.762 0.004 0.000 1.816 316 H HN 1.149 nan 8.280 nan 0.000 0.551 317 A N 2.291 125.161 122.820 0.084 0.000 2.325 317 A HA 0.477 4.798 4.320 0.001 0.000 0.333 317 A C -1.811 175.780 177.584 0.012 0.000 1.155 317 A CA -1.751 50.296 52.037 0.017 0.000 0.814 317 A CB 0.694 19.660 19.000 -0.057 0.000 1.206 317 A HN 0.616 nan 8.150 nan 0.000 0.482 318 P HA -0.133 nan 4.420 nan 0.000 0.216 318 P C 0.080 177.363 177.300 -0.028 0.000 1.150 318 P CA 1.025 64.123 63.100 -0.004 0.000 0.837 318 P CB 0.129 31.831 31.700 0.004 0.000 0.786 319 D N -0.330 120.028 120.400 -0.069 0.000 2.342 319 D HA -0.027 4.613 4.640 0.001 0.000 0.260 319 D C 0.977 177.217 176.300 -0.101 0.000 1.278 319 D CA 0.154 54.087 54.000 -0.112 0.000 0.910 319 D CB 0.557 41.208 40.800 -0.248 0.000 1.079 319 D HN -0.206 nan 8.370 nan 0.000 0.496 320 K N 1.208 121.572 120.400 -0.059 0.000 2.209 320 K HA -0.109 4.211 4.320 0.001 0.000 0.204 320 K C 2.042 178.611 176.600 -0.052 0.000 1.048 320 K CA 1.313 57.577 56.287 -0.039 0.000 0.940 320 K CB -0.094 32.393 32.500 -0.021 0.000 0.729 320 K HN 0.556 nan 8.250 nan 0.000 0.451 321 T N -1.306 113.202 114.554 -0.076 0.000 2.851 321 T HA -0.073 4.277 4.350 0.001 0.000 0.262 321 T C 1.753 176.382 174.700 -0.117 0.000 1.043 321 T CA 0.795 62.850 62.100 -0.074 0.000 1.140 321 T CB -0.325 68.508 68.868 -0.059 0.000 0.872 321 T HN 0.089 nan 8.240 nan 0.000 0.446 322 L N 0.920 122.011 121.223 -0.219 0.000 2.046 322 L HA 0.130 4.470 4.340 0.001 0.000 0.208 322 L C 2.735 179.508 176.870 -0.161 0.000 1.077 322 L CA 1.285 55.947 54.840 -0.297 0.000 0.747 322 L CB -1.294 40.416 42.059 -0.583 0.000 0.896 322 L HN 0.502 nan 8.230 nan 0.000 0.432 323 C N -0.567 118.663 119.300 -0.116 0.000 2.425 323 C HA -0.041 4.420 4.460 0.001 0.000 0.277 323 C C 2.964 177.941 174.990 -0.022 0.000 1.280 323 C CA 0.769 59.758 59.018 -0.047 0.000 1.744 323 C CB -1.312 26.435 27.740 0.011 0.000 1.989 323 C HN 0.718 nan 8.230 nan 0.000 0.491 324 A N -1.284 121.522 122.820 -0.023 0.000 1.929 324 A HA -0.073 4.247 4.320 0.001 0.000 0.216 324 A C 2.372 179.947 177.584 -0.015 0.000 1.176 324 A CA 1.943 53.976 52.037 -0.007 0.000 0.628 324 A CB -0.922 18.074 19.000 -0.007 0.000 0.816 324 A HN 0.529 nan 8.150 nan 0.000 0.444 325 S N -0.577 115.103 115.700 -0.033 0.000 2.356 325 S HA -0.126 4.344 4.470 0.001 0.000 0.223 325 S C 1.911 176.494 174.600 -0.029 0.000 1.032 325 S CA 1.599 59.779 58.200 -0.033 0.000 1.005 325 S CB -0.322 62.853 63.200 -0.041 0.000 0.867 325 S HN 0.320 nan 8.310 nan 0.000 0.449 326 V N 1.989 121.881 119.914 -0.037 0.000 2.453 326 V HA -0.108 4.012 4.120 0.001 0.000 0.247 326 V C 2.549 178.635 176.094 -0.014 0.000 1.048 326 V CA 1.825 64.104 62.300 -0.034 0.000 1.049 326 V CB -0.878 30.916 31.823 -0.049 0.000 0.672 326 V HN 0.682 nan 8.190 nan 0.000 0.457 327 S N 0.493 116.190 115.700 -0.004 0.000 2.383 327 S HA -0.173 4.297 4.470 0.001 0.000 0.227 327 S C 1.928 176.555 174.600 0.044 0.000 1.026 327 S CA 1.518 59.731 58.200 0.021 0.000 0.981 327 S CB -0.536 62.680 63.200 0.027 0.000 0.818 327 S HN 0.410 nan 8.310 nan 0.000 0.472 328 L N 1.179 122.421 121.223 0.030 0.000 2.005 328 L HA 0.176 4.517 4.340 0.001 0.000 0.207 328 L C 2.276 179.184 176.870 0.064 0.000 1.072 328 L CA 1.520 56.385 54.840 0.041 0.000 0.744 328 L CB -1.033 41.030 42.059 0.006 0.000 0.895 328 L HN 0.371 nan 8.230 nan 0.000 0.433 329 L N -0.552 120.685 121.223 0.024 0.000 2.017 329 L HA -0.194 4.147 4.340 0.001 0.000 0.208 329 L C 2.596 179.511 176.870 0.076 0.000 1.073 329 L CA 2.643 57.499 54.840 0.026 0.000 0.745 329 L CB -1.142 40.900 42.059 -0.028 0.000 0.894 329 L HN 0.638 nan 8.230 nan 0.000 0.432 330 T N -3.597 110.986 114.554 0.048 0.000 2.777 330 T HA -0.230 4.121 4.350 0.001 0.000 0.266 330 T C 1.849 176.696 174.700 0.245 0.000 1.040 330 T CA 1.485 63.635 62.100 0.083 0.000 1.141 330 T CB -0.593 68.320 68.868 0.076 0.000 0.868 330 T HN 0.490 nan 8.240 nan 0.000 0.444 331 Q N -0.312 119.603 119.800 0.191 0.000 2.224 331 Q HA -0.116 4.225 4.340 0.001 0.000 0.203 331 Q C 2.310 178.432 176.000 0.204 0.000 0.970 331 Q CA 1.245 57.160 55.803 0.186 0.000 0.865 331 Q CB -0.275 28.543 28.738 0.133 0.000 0.922 331 Q HN 0.728 nan 8.270 nan 0.000 0.445 332 H N -0.317 118.820 119.070 0.113 0.000 2.357 332 H HA -0.080 4.477 4.556 0.001 0.000 0.301 332 H C 1.862 177.288 175.328 0.163 0.000 1.082 332 H CA 1.449 57.561 56.048 0.108 0.000 1.342 332 H CB 0.371 30.165 29.762 0.052 0.000 1.389 332 H HN 0.088 nan 8.280 nan 0.000 0.511 333 V N 1.260 121.282 119.914 0.180 0.000 2.427 333 V HA -0.197 3.924 4.120 0.001 0.000 0.248 333 V C 3.023 179.304 176.094 0.312 0.000 1.051 333 V CA 1.324 63.739 62.300 0.191 0.000 1.048 333 V CB -1.041 30.881 31.823 0.165 0.000 0.666 333 V HN 0.545 nan 8.190 nan 0.000 0.456 334 A N 0.757 123.795 122.820 0.363 0.000 1.877 334 A HA -0.230 4.090 4.320 0.001 0.000 0.216 334 A C 2.055 179.729 177.584 0.149 0.000 1.186 334 A CA 2.102 54.301 52.037 0.270 0.000 0.620 334 A CB -0.658 18.460 19.000 0.198 0.000 0.822 334 A HN 0.590 nan 8.150 nan 0.000 0.443 335 N N -1.159 117.608 118.700 0.112 0.000 2.244 335 N HA -0.104 4.637 4.740 0.001 0.000 0.183 335 N C 1.415 176.947 175.510 0.036 0.000 1.016 335 N CA 1.322 54.405 53.050 0.054 0.000 0.866 335 N CB -0.565 37.947 38.487 0.041 0.000 0.980 335 N HN 0.594 nan 8.380 nan 0.000 0.430 336 F N 1.702 121.589 119.950 -0.104 0.000 2.146 336 F HA -0.009 4.518 4.527 0.001 0.000 0.298 336 F C 1.990 177.771 175.800 -0.032 0.000 1.096 336 F CA 0.962 58.895 58.000 -0.112 0.000 1.275 336 F CB -0.107 38.787 39.000 -0.177 0.000 1.008 336 F HN -0.097 nan 8.300 nan 0.000 0.480 337 L N 0.211 121.491 121.223 0.094 0.000 2.093 337 L HA -0.183 4.157 4.340 0.001 0.000 0.208 337 L C 2.550 179.394 176.870 -0.043 0.000 1.085 337 L CA 1.491 56.348 54.840 0.028 0.000 0.755 337 L CB -0.755 41.415 42.059 0.185 0.000 0.904 337 L HN 0.101 nan 8.230 nan 0.000 0.435 338 K N 0.588 120.979 120.400 -0.015 0.000 2.057 338 K HA -0.160 4.160 4.320 0.001 0.000 0.206 338 K C 2.199 178.754 176.600 -0.075 0.000 1.050 338 K CA 1.229 57.499 56.287 -0.028 0.000 0.935 338 K CB -0.093 32.402 32.500 -0.008 0.000 0.715 338 K HN 0.239 nan 8.250 nan 0.000 0.439 339 A N 1.955 124.707 122.820 -0.114 0.000 1.948 339 A HA -0.209 4.111 4.320 0.001 0.000 0.220 339 A C 1.368 178.849 177.584 -0.173 0.000 1.177 339 A CA 2.021 53.974 52.037 -0.140 0.000 0.636 339 A CB -0.490 18.407 19.000 -0.172 0.000 0.815 339 A HN 0.680 nan 8.150 nan 0.000 0.449 340 E N -0.679 119.376 120.200 -0.241 0.000 2.411 340 E HA 0.330 4.680 4.350 0.001 0.000 0.204 340 E C -0.391 176.137 176.600 -0.120 0.000 1.059 340 E CA -0.333 55.944 56.400 -0.205 0.000 1.112 340 E CB -0.329 29.188 29.700 -0.305 0.000 1.168 340 E HN 0.446 nan 8.360 nan 0.000 0.445 341 K N 1.083 121.433 120.400 -0.084 0.000 3.071 341 K HA -0.196 4.124 4.320 0.001 0.000 0.262 341 K C 0.167 176.752 176.600 -0.025 0.000 0.977 341 K CA 0.554 56.815 56.287 -0.044 0.000 0.721 341 K CB -0.802 31.676 32.500 -0.036 0.000 1.293 341 K HN 0.173 nan 8.250 nan 0.000 0.475 342 K N -1.001 119.387 120.400 -0.020 0.000 2.374 342 K HA 0.327 4.647 4.320 0.001 0.000 0.202 342 K C 0.147 176.801 176.600 0.090 0.000 1.040 342 K CA 0.604 56.905 56.287 0.023 0.000 1.085 342 K CB 1.505 34.007 32.500 0.003 0.000 0.873 342 K HN 0.388 nan 8.250 nan 0.000 0.539 343 A N 0.773 123.633 122.820 0.067 0.000 2.599 343 A HA 0.526 4.846 4.320 0.001 0.000 0.294 343 A C -1.522 176.075 177.584 0.021 0.000 1.055 343 A CA -0.777 51.312 52.037 0.086 0.000 0.683 343 A CB 1.252 20.350 19.000 0.162 0.000 1.278 343 A HN 0.014 nan 8.150 nan 0.000 0.412 344 K N 0.605 121.001 120.400 -0.008 0.000 2.221 344 K HA 0.691 5.011 4.320 0.001 0.000 0.258 344 K C -1.365 175.201 176.600 -0.057 0.000 0.944 344 K CA -0.558 55.712 56.287 -0.029 0.000 0.823 344 K CB 1.674 34.155 32.500 -0.032 0.000 1.113 344 K HN 0.494 nan 8.250 nan 0.000 0.431 345 I N 2.365 122.909 120.570 -0.044 0.000 2.562 345 I HA 0.271 4.441 4.170 0.001 0.000 0.301 345 I C -0.508 175.595 176.117 -0.023 0.000 1.003 345 I CA -0.498 60.771 61.300 -0.052 0.000 1.127 345 I CB 1.698 39.679 38.000 -0.032 0.000 1.304 345 I HN 0.309 nan 8.210 nan 0.000 0.446 346 K N 4.304 124.701 120.400 -0.006 0.000 2.507 346 K HA 0.491 4.812 4.320 0.001 0.000 0.253 346 K C -0.849 175.822 176.600 0.118 0.000 0.969 346 K CA -0.902 55.424 56.287 0.064 0.000 0.908 346 K CB 1.495 34.070 32.500 0.125 0.000 1.127 346 K HN 0.222 nan 8.250 nan 0.000 0.437 347 K N 2.895 123.353 120.400 0.097 0.000 2.358 347 K HA 0.288 4.608 4.320 0.001 0.000 0.260 347 K C -1.372 175.299 176.600 0.117 0.000 0.956 347 K CA -0.344 56.009 56.287 0.111 0.000 0.834 347 K CB 1.313 33.853 32.500 0.066 0.000 1.102 347 K HN 0.577 nan 8.250 nan 0.000 0.431 348 E N 2.462 122.763 120.200 0.168 0.000 2.408 348 E HA 0.285 4.635 4.350 0.001 0.000 0.275 348 E C 0.168 176.852 176.600 0.139 0.000 0.935 348 E CA -0.294 56.177 56.400 0.119 0.000 0.775 348 E CB 1.312 31.053 29.700 0.069 0.000 1.277 348 E HN 0.723 nan 8.360 nan 0.000 0.455 349 S N 1.744 117.505 115.700 0.102 0.000 1.886 349 S HA -0.313 4.158 4.470 0.001 0.000 0.525 349 S C 1.221 175.925 174.600 0.173 0.000 0.924 349 S CA 1.447 59.718 58.200 0.118 0.000 3.284 349 S CB -1.326 61.934 63.200 0.100 0.000 2.294 349 S HN 0.767 nan 8.310 nan 0.000 0.557 350 G N 0.419 109.352 108.800 0.221 0.000 4.178 350 G HA2 0.495 4.455 3.960 0.001 0.000 0.287 350 G HA3 0.495 4.455 3.960 0.001 0.000 0.287 350 G C -0.776 174.223 174.900 0.165 0.000 1.293 350 G CA -0.157 45.070 45.100 0.211 0.000 1.393 350 G HN 0.727 nan 8.290 nan 0.000 0.623 351 Y N 0.488 120.802 120.300 0.022 0.000 2.441 351 Y HA 0.632 5.182 4.550 0.000 0.000 0.334 351 Y C -2.046 173.866 175.900 0.019 0.000 1.061 351 Y CA -1.525 56.583 58.100 0.013 0.000 1.032 351 Y CB 2.061 40.529 38.460 0.014 0.000 1.266 351 Y HN 0.109 nan 8.280 nan 0.000 0.441 352 L N 6.443 127.360 121.223 -0.509 0.000 2.470 352 L HA 0.630 4.971 4.340 0.001 0.000 0.268 352 L C -1.774 174.777 176.870 -0.531 0.000 0.964 352 L CA -0.566 54.081 54.840 -0.322 0.000 0.839 352 L CB 1.909 43.921 42.059 -0.077 0.000 1.276 352 L HN 0.688 nan 8.230 nan 0.000 0.403 353 K N 4.094 124.280 120.400 -0.358 0.000 2.541 353 K HA 0.751 5.071 4.320 0.001 0.000 0.250 353 K C -1.963 174.458 176.600 -0.300 0.000 0.950 353 K CA -0.614 55.502 56.287 -0.285 0.000 0.805 353 K CB 1.908 34.334 32.500 -0.123 0.000 1.166 353 K HN 0.439 nan 8.250 nan 0.000 0.430 354 V N 4.406 124.005 119.914 -0.525 0.000 2.357 354 V HA 0.341 4.462 4.120 0.001 0.000 0.284 354 V C -0.426 175.346 176.094 -0.537 0.000 1.018 354 V CA -0.807 61.145 62.300 -0.579 0.000 0.841 354 V CB 1.340 32.537 31.823 -1.045 0.000 0.991 354 V HN 0.681 nan 8.190 nan 0.000 0.437 355 K N 4.546 124.750 120.400 -0.327 0.000 2.263 355 K HA 0.533 4.854 4.320 0.001 0.000 0.272 355 K C -0.941 175.574 176.600 -0.141 0.000 1.033 355 K CA -0.565 55.542 56.287 -0.300 0.000 0.884 355 K CB 0.581 32.980 32.500 -0.168 0.000 1.107 355 K HN 0.432 nan 8.250 nan 0.000 0.460 356 F N 2.416 122.395 119.950 0.049 0.000 2.471 356 F HA 0.222 4.750 4.527 0.000 0.000 0.353 356 F C 0.403 176.223 175.800 0.032 0.000 1.113 356 F CA -0.363 57.662 58.000 0.042 0.000 1.262 356 F CB 0.565 39.604 39.000 0.066 0.000 1.146 356 F HN 0.431 nan 8.300 nan 0.000 0.578 357 E N 1.043 121.378 120.200 0.224 0.000 2.274 357 E HA 0.275 4.626 4.350 0.001 0.000 0.269 357 E C -0.985 175.667 176.600 0.087 0.000 0.891 357 E CA -0.826 55.646 56.400 0.120 0.000 0.784 357 E CB 1.494 31.236 29.700 0.070 0.000 1.225 357 E HN 0.624 nan 8.360 nan 0.000 0.412 358 E N 1.713 121.955 120.200 0.071 0.000 2.271 358 E HA -0.229 4.121 4.350 0.001 0.000 0.223 358 E C -0.466 176.153 176.600 0.031 0.000 1.223 358 E CA 0.174 56.600 56.400 0.042 0.000 0.704 358 E CB -1.162 28.554 29.700 0.026 0.000 1.194 358 E HN 0.486 nan 8.360 nan 0.000 0.375 359 L N 1.138 122.381 121.223 0.033 0.000 2.410 359 L HA 0.193 4.533 4.340 0.001 0.000 0.273 359 L C 1.167 178.032 176.870 -0.007 0.000 1.152 359 L CA 0.687 55.523 54.840 -0.007 0.000 0.855 359 L CB 0.394 42.415 42.059 -0.062 0.000 1.129 359 L HN 0.234 nan 8.230 nan 0.000 0.463 360 E N 1.357 121.552 120.200 -0.008 0.000 2.390 360 E HA 0.115 4.465 4.350 0.001 0.000 0.249 360 E C 0.456 177.053 176.600 -0.005 0.000 0.981 360 E CA -0.613 55.786 56.400 -0.002 0.000 0.860 360 E CB 1.103 30.805 29.700 0.004 0.000 1.278 360 E HN 0.579 nan 8.360 nan 0.000 0.416 361 N N 0.015 118.715 118.700 -0.000 0.000 2.091 361 N HA -0.248 4.493 4.740 0.001 0.000 0.193 361 N C 1.869 177.381 175.510 0.003 0.000 1.021 361 N CA 1.758 54.806 53.050 -0.002 0.000 0.862 361 N CB -0.066 38.422 38.487 0.002 0.000 1.018 361 N HN 0.442 nan 8.380 nan 0.000 0.429 362 C N 1.557 120.871 119.300 0.023 0.000 2.432 362 C HA -0.070 4.390 4.460 0.001 0.000 0.277 362 C C 2.546 177.571 174.990 0.059 0.000 1.249 362 C CA 1.383 60.431 59.018 0.051 0.000 1.725 362 C CB -1.202 26.595 27.740 0.095 0.000 2.028 362 C HN 0.606 nan 8.230 nan 0.000 0.477 363 E N 0.403 120.637 120.200 0.056 0.000 2.150 363 E HA -0.105 4.246 4.350 0.001 0.000 0.193 363 E C 2.229 178.792 176.600 -0.062 0.000 0.985 363 E CA 1.094 57.517 56.400 0.037 0.000 0.814 363 E CB -0.923 28.780 29.700 0.006 0.000 0.752 363 E HN 0.567 nan 8.360 nan 0.000 0.466 364 V N 1.670 121.541 119.914 -0.071 0.000 2.626 364 V HA -0.173 3.947 4.120 0.001 0.000 0.252 364 V C 2.246 178.296 176.094 -0.073 0.000 1.067 364 V CA 1.593 63.836 62.300 -0.095 0.000 1.081 364 V CB -0.384 31.398 31.823 -0.069 0.000 0.686 364 V HN 0.212 nan 8.190 nan 0.000 0.468 365 K N -0.747 119.623 120.400 -0.050 0.000 2.228 365 K HA -0.018 4.302 4.320 0.001 0.000 0.202 365 K C 2.035 178.596 176.600 -0.066 0.000 1.051 365 K CA 0.714 56.971 56.287 -0.049 0.000 0.960 365 K CB -0.033 32.446 32.500 -0.036 0.000 0.743 365 K HN 0.303 nan 8.250 nan 0.000 0.458 366 V N 1.920 121.792 119.914 -0.070 0.000 2.307 366 V HA -0.213 3.907 4.120 0.001 0.000 0.245 366 V C 2.168 178.206 176.094 -0.093 0.000 1.045 366 V CA 1.492 63.733 62.300 -0.098 0.000 1.024 366 V CB -0.289 31.472 31.823 -0.103 0.000 0.651 366 V HN 0.250 nan 8.190 nan 0.000 0.449 367 L N 0.070 121.235 121.223 -0.095 0.000 2.046 367 L HA -0.164 4.176 4.340 0.001 0.000 0.208 367 L C 2.719 179.529 176.870 -0.101 0.000 1.077 367 L CA 1.670 56.444 54.840 -0.110 0.000 0.747 367 L CB -0.860 41.098 42.059 -0.168 0.000 0.896 367 L HN 0.360 nan 8.230 nan 0.000 0.432 368 A N 0.013 122.782 122.820 -0.085 0.000 1.933 368 A HA -0.141 4.180 4.320 0.001 0.000 0.218 368 A C 2.497 180.038 177.584 -0.071 0.000 1.175 368 A CA 1.698 53.693 52.037 -0.070 0.000 0.628 368 A CB -0.627 18.339 19.000 -0.056 0.000 0.814 368 A HN 0.408 nan 8.150 nan 0.000 0.444 369 A N -1.008 121.766 122.820 -0.076 0.000 2.014 369 A HA -0.006 4.314 4.320 0.001 0.000 0.218 369 A C 2.187 179.720 177.584 -0.084 0.000 1.163 369 A CA 1.530 53.523 52.037 -0.074 0.000 0.652 369 A CB -0.459 18.495 19.000 -0.076 0.000 0.808 369 A HN 0.576 nan 8.150 nan 0.000 0.449 370 M N -0.440 119.097 119.600 -0.106 0.000 2.132 370 M HA -0.097 4.384 4.480 0.001 0.000 0.263 370 M C 1.859 178.080 176.300 -0.132 0.000 1.065 370 M CA 1.552 56.771 55.300 -0.135 0.000 1.122 370 M CB -0.133 32.344 32.600 -0.204 0.000 1.365 370 M HN 0.233 nan 8.290 nan 0.000 0.411 371 V N 0.323 120.167 119.914 -0.117 0.000 2.358 371 V HA -0.269 3.851 4.120 0.001 0.000 0.246 371 V C 2.402 178.455 176.094 -0.068 0.000 1.047 371 V CA 2.065 64.309 62.300 -0.094 0.000 1.035 371 V CB -0.869 30.910 31.823 -0.075 0.000 0.658 371 V HN 0.532 nan 8.190 nan 0.000 0.452 372 R N -0.072 120.391 120.500 -0.062 0.000 2.080 372 R HA -0.204 4.136 4.340 0.001 0.000 0.236 372 R C 2.641 178.915 176.300 -0.044 0.000 1.137 372 R CA 2.073 58.144 56.100 -0.048 0.000 0.943 372 R CB -0.576 29.696 30.300 -0.047 0.000 0.846 372 R HN 0.444 nan 8.270 nan 0.000 0.431 373 S N 0.078 115.747 115.700 -0.052 0.000 2.370 373 S HA -0.080 4.391 4.470 0.001 0.000 0.226 373 S C 1.871 176.452 174.600 -0.032 0.000 1.033 373 S CA 1.283 59.458 58.200 -0.043 0.000 1.011 373 S CB -0.155 63.012 63.200 -0.055 0.000 0.852 373 S HN 0.360 nan 8.310 nan 0.000 0.457 374 L N 0.474 121.669 121.223 -0.046 0.000 2.156 374 L HA 0.012 4.352 4.340 0.001 0.000 0.208 374 L C 2.526 179.389 176.870 -0.011 0.000 1.095 374 L CA 0.986 55.807 54.840 -0.032 0.000 0.770 374 L CB -0.344 41.677 42.059 -0.063 0.000 0.914 374 L HN 0.232 nan 8.230 nan 0.000 0.439 375 K N 0.208 120.596 120.400 -0.021 0.000 2.103 375 K HA -0.138 4.183 4.320 0.001 0.000 0.204 375 K C 1.915 178.511 176.600 -0.008 0.000 1.052 375 K CA 1.060 57.339 56.287 -0.014 0.000 0.945 375 K CB -0.007 32.480 32.500 -0.022 0.000 0.722 375 K HN 0.354 nan 8.250 nan 0.000 0.443 376 E N 0.890 121.084 120.200 -0.010 0.000 2.118 376 E HA -0.177 4.173 4.350 0.001 0.000 0.195 376 E C 1.971 178.573 176.600 0.004 0.000 0.992 376 E CA 0.925 57.317 56.400 -0.013 0.000 0.804 376 E CB -0.066 29.626 29.700 -0.014 0.000 0.741 376 E HN 0.252 nan 8.360 nan 0.000 0.458 377 L N 0.660 121.913 121.223 0.050 0.000 2.109 377 L HA -0.132 4.208 4.340 0.001 0.000 0.207 377 L C 2.640 179.605 176.870 0.157 0.000 1.086 377 L CA 0.936 55.869 54.840 0.155 0.000 0.760 377 L CB -0.262 41.905 42.059 0.180 0.000 0.910 377 L HN 0.150 nan 8.230 nan 0.000 0.437 378 E N 0.222 120.470 120.200 0.080 0.000 2.153 378 E HA -0.266 4.085 4.350 0.001 0.000 0.194 378 E C 2.088 178.702 176.600 0.023 0.000 0.988 378 E CA 1.186 57.624 56.400 0.064 0.000 0.811 378 E CB 0.099 29.816 29.700 0.029 0.000 0.746 378 E HN 0.547 nan 8.360 nan 0.000 0.466 379 Q N -0.034 119.758 119.800 -0.014 0.000 2.119 379 Q HA -0.107 4.233 4.340 0.001 0.000 0.201 379 Q C 1.890 177.819 176.000 -0.119 0.000 0.972 379 Q CA 1.229 57.001 55.803 -0.052 0.000 0.847 379 Q CB 0.082 28.788 28.738 -0.053 0.000 0.903 379 Q HN 0.154 nan 8.270 nan 0.000 0.433 380 K N -0.554 119.726 120.400 -0.200 0.000 2.361 380 K HA 0.048 4.369 4.320 0.001 0.000 0.196 380 K C -0.182 175.939 176.600 -0.799 0.000 1.039 380 K CA 0.424 56.404 56.287 -0.512 0.000 1.001 380 K CB 0.586 32.678 32.500 -0.679 0.000 0.795 380 K HN 0.051 nan 8.250 nan 0.000 0.495 381 F N 0.441 120.386 119.950 -0.008 0.000 2.541 381 F HA 0.207 4.734 4.527 -0.000 0.000 0.368 381 F C -1.995 173.802 175.800 -0.004 0.000 1.530 381 F CA -2.059 55.939 58.000 -0.005 0.000 1.102 381 F CB 1.190 40.187 39.000 -0.004 0.000 1.382 381 F HN -0.144 nan 8.300 nan 0.000 0.541 382 P HA -0.204 nan 4.420 nan 0.000 0.220 382 P C 1.290 178.632 177.300 0.069 0.000 1.144 382 P CA 1.686 64.822 63.100 0.060 0.000 0.800 382 P CB 0.192 31.903 31.700 0.019 0.000 0.772 383 S N -2.314 113.439 115.700 0.088 0.000 2.548 383 S HA 0.104 4.574 4.470 0.001 0.000 0.215 383 S C 1.786 176.430 174.600 0.074 0.000 0.976 383 S CA -0.120 58.122 58.200 0.070 0.000 0.908 383 S CB -0.331 62.907 63.200 0.064 0.000 0.781 383 S HN 0.198 nan 8.310 nan 0.000 0.519 384 Q N -0.014 119.846 119.800 0.100 0.000 2.353 384 Q HA 0.514 4.854 4.340 0.001 0.000 0.240 384 Q C -0.070 175.954 176.000 0.040 0.000 0.868 384 Q CA 0.177 56.016 55.803 0.060 0.000 0.944 384 Q CB 1.042 29.800 28.738 0.033 0.000 1.104 384 Q HN 0.591 nan 8.270 nan 0.000 0.531 385 I N 0.355 120.965 120.570 0.066 0.000 2.722 385 I HA 0.412 4.583 4.170 0.001 0.000 0.295 385 I C -1.720 174.422 176.117 0.041 0.000 1.161 385 I CA -1.016 60.308 61.300 0.040 0.000 1.032 385 I CB 2.182 40.206 38.000 0.040 0.000 1.244 385 I HN -0.143 nan 8.210 nan 0.000 0.421 386 R N 6.521 127.034 120.500 0.022 0.000 2.502 386 R HA 0.618 4.958 4.340 0.001 0.000 0.300 386 R C -2.107 174.197 176.300 0.006 0.000 0.984 386 R CA -0.545 55.566 56.100 0.018 0.000 0.882 386 R CB 2.002 32.314 30.300 0.019 0.000 1.180 386 R HN 0.473 nan 8.270 nan 0.000 0.444 387 V N 4.533 124.448 119.914 0.001 0.000 2.311 387 V HA 0.295 4.415 4.120 0.001 0.000 0.275 387 V C -0.399 175.689 176.094 -0.011 0.000 1.022 387 V CA -0.539 61.754 62.300 -0.012 0.000 0.830 387 V CB 1.311 33.121 31.823 -0.020 0.000 1.012 387 V HN 0.757 nan 8.190 nan 0.000 0.452 388 E N 3.690 123.884 120.200 -0.010 0.000 2.114 388 E HA 0.453 4.804 4.350 0.001 0.000 0.266 388 E C -1.073 175.515 176.600 -0.021 0.000 0.896 388 E CA -0.510 55.885 56.400 -0.008 0.000 0.750 388 E CB 2.252 31.955 29.700 0.004 0.000 1.121 388 E HN 0.468 nan 8.360 nan 0.000 0.413 389 V N 5.327 125.228 119.914 -0.022 0.000 2.348 389 V HA 0.241 4.362 4.120 0.001 0.000 0.270 389 V C -0.108 175.973 176.094 -0.022 0.000 1.037 389 V CA -0.578 61.704 62.300 -0.029 0.000 0.872 389 V CB 0.181 31.988 31.823 -0.026 0.000 1.002 389 V HN 0.538 nan 8.190 nan 0.000 0.464 390 I N 4.663 125.215 120.570 -0.031 0.000 2.488 390 I HA 0.439 4.609 4.170 0.001 0.000 0.299 390 I C 0.459 176.572 176.117 -0.007 0.000 0.984 390 I CA 0.178 61.469 61.300 -0.015 0.000 1.250 390 I CB 1.064 39.057 38.000 -0.010 0.000 1.389 390 I HN 0.544 nan 8.210 nan 0.000 0.488 391 D N 0.000 120.404 120.400 0.006 0.000 6.856 391 D HA 0.000 4.640 4.640 0.001 0.000 0.175 391 D CA 0.000 54.008 54.000 0.013 0.000 0.868 391 D CB 0.000 40.806 40.800 0.011 0.000 0.688 391 D HN 0.000 nan 8.370 nan 0.000 0.683