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 2b11_1_B DATA FIRST_RESID 296 DATA SEQUENCE TEFKAGSAKK GATLFKTRCL QCHTVEKGGP HKVGPNLHGI FGRHSGQAEG DATA SEQUENCE YSYTDANIKK NVLWDENNMS EYLTNPKKYI PGTKMAWGGL KKEKDRNDLI DATA SEQUENCE TYLKKACE 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 296 T HA 0.000 nan 4.350 nan 0.000 0.228 296 T C 0.000 174.725 174.700 0.041 0.000 1.109 296 T CA 0.000 62.134 62.100 0.057 0.000 1.349 296 T CB 0.000 68.983 68.868 0.192 0.000 0.612 297 E N 0.258 120.520 120.200 0.104 0.000 2.072 297 E HA 0.217 4.567 4.350 -0.000 0.000 0.191 297 E C 0.624 177.288 176.600 0.107 0.000 0.985 297 E CA 1.242 57.695 56.400 0.089 0.000 0.801 297 E CB -0.228 29.532 29.700 0.100 0.000 0.750 297 E HN 0.524 nan 8.360 nan 0.000 0.452 298 F N 0.818 120.768 119.950 0.001 0.000 2.399 298 F HA 0.315 4.842 4.527 -0.000 0.000 0.342 298 F C 0.626 176.424 175.800 -0.004 0.000 1.106 298 F CA -0.976 57.025 58.000 0.003 0.000 1.196 298 F CB 0.909 39.911 39.000 0.004 0.000 1.163 298 F HN -0.313 nan 8.300 nan 0.000 0.547 299 K N 3.144 123.176 120.400 -0.614 0.000 3.031 299 K HA 0.743 5.063 4.320 -0.000 0.000 0.165 299 K C -0.814 175.160 176.600 -1.043 0.000 1.137 299 K CA -0.211 55.691 56.287 -0.642 0.000 1.375 299 K CB -0.243 32.088 32.500 -0.281 0.000 1.914 299 K HN 0.805 nan 8.250 nan 0.000 0.490 300 A N 0.025 122.530 122.820 -0.525 0.000 2.573 300 A HA 0.483 4.803 4.320 -0.000 0.000 0.312 300 A C -0.572 176.946 177.584 -0.109 0.000 1.041 300 A CA -0.379 51.474 52.037 -0.306 0.000 0.880 300 A CB 0.725 19.576 19.000 -0.249 0.000 1.249 300 A HN 0.577 nan 8.150 nan 0.000 0.385 301 G N 0.063 108.859 108.800 -0.007 0.000 3.135 301 G HA2 0.683 4.643 3.960 -0.000 0.000 0.159 301 G HA3 0.683 4.643 3.960 -0.000 0.000 0.159 301 G C 0.205 175.129 174.900 0.039 0.000 1.244 301 G CA 0.356 45.466 45.100 0.017 0.000 0.965 301 G HN 1.749 nan 8.290 nan 0.000 0.599 302 S N -0.327 115.402 115.700 0.048 0.000 2.489 302 S HA 0.476 4.946 4.470 -0.000 0.000 0.277 302 S C 1.266 175.916 174.600 0.084 0.000 1.230 302 S CA 0.369 58.601 58.200 0.052 0.000 1.053 302 S CB 1.166 64.387 63.200 0.036 0.000 0.955 302 S HN 1.068 nan 8.310 nan 0.000 0.488 303 A N 5.107 127.985 122.820 0.097 0.000 2.067 303 A HA 0.057 4.376 4.320 -0.000 0.000 0.217 303 A C 1.989 179.648 177.584 0.125 0.000 1.156 303 A CA 0.984 53.117 52.037 0.160 0.000 0.683 303 A CB -0.293 18.802 19.000 0.158 0.000 0.808 303 A HN 0.960 nan 8.150 nan 0.000 0.455 304 K N -0.571 119.861 120.400 0.054 0.000 2.262 304 K HA 0.100 4.420 4.320 -0.000 0.000 0.200 304 K C 1.587 178.163 176.600 -0.039 0.000 1.049 304 K CA 1.110 57.397 56.287 -0.000 0.000 0.979 304 K CB -0.066 32.440 32.500 0.010 0.000 0.773 304 K HN 0.177 nan 8.250 nan 0.000 0.474 305 K N 1.040 121.436 120.400 -0.007 0.000 2.167 305 K HA 0.030 4.350 4.320 -0.000 0.000 0.203 305 K C 2.107 178.695 176.600 -0.021 0.000 1.052 305 K CA 1.164 57.447 56.287 -0.007 0.000 0.956 305 K CB -0.180 32.331 32.500 0.019 0.000 0.735 305 K HN 0.373 nan 8.250 nan 0.000 0.451 306 G N -0.044 108.753 108.800 -0.005 0.000 2.534 306 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.217 306 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.217 306 G C 1.428 176.158 174.900 -0.283 0.000 1.128 306 G CA 0.743 45.849 45.100 0.011 0.000 0.784 306 G HN 0.327 nan 8.290 nan 0.000 0.542 307 A N 0.950 123.444 122.820 -0.542 0.000 1.930 307 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 307 A C 2.636 180.009 177.584 -0.351 0.000 1.176 307 A CA 2.314 53.800 52.037 -0.918 0.000 0.632 307 A CB -0.835 17.790 19.000 -0.625 0.000 0.819 307 A HN 0.447 nan 8.150 nan 0.000 0.445 308 T N -2.493 111.959 114.554 -0.170 0.000 2.904 308 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 308 T C 1.667 176.357 174.700 -0.016 0.000 1.059 308 T CA 1.283 63.345 62.100 -0.063 0.000 1.137 308 T CB -0.315 68.532 68.868 -0.035 0.000 0.879 308 T HN 0.055 nan 8.240 nan 0.000 0.467 309 L N 0.033 121.253 121.223 -0.005 0.000 2.093 309 L HA 0.254 4.594 4.340 -0.000 0.000 0.208 309 L C 2.168 179.077 176.870 0.066 0.000 1.085 309 L CA 1.089 55.959 54.840 0.051 0.000 0.755 309 L CB -1.326 40.780 42.059 0.079 0.000 0.904 309 L HN 0.308 nan 8.230 nan 0.000 0.435 310 F N 0.295 120.203 119.950 -0.070 0.000 2.128 310 F HA -0.186 4.342 4.527 0.001 0.000 0.295 310 F C 2.583 178.374 175.800 -0.015 0.000 1.100 310 F CA 1.657 59.643 58.000 -0.023 0.000 1.260 310 F CB -0.130 38.891 39.000 0.035 0.000 1.009 310 F HN -0.046 nan 8.300 nan 0.000 0.476 311 K N -0.553 119.963 120.400 0.193 0.000 2.152 311 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 311 K C 1.913 178.536 176.600 0.039 0.000 1.048 311 K CA 1.939 58.301 56.287 0.124 0.000 0.933 311 K CB -0.248 32.294 32.500 0.071 0.000 0.721 311 K HN 0.505 nan 8.250 nan 0.000 0.447 312 T N -2.701 111.865 114.554 0.020 0.000 3.010 312 T HA 0.073 4.423 4.350 -0.000 0.000 0.252 312 T C 1.774 176.489 174.700 0.025 0.000 1.047 312 T CA 0.188 62.301 62.100 0.021 0.000 1.140 312 T CB 0.057 68.943 68.868 0.029 0.000 0.885 312 T HN 0.156 nan 8.240 nan 0.000 0.464 313 R N -0.635 119.873 120.500 0.013 0.000 2.335 313 R HA 0.383 4.723 4.340 -0.000 0.000 0.210 313 R C 1.256 177.461 176.300 -0.159 0.000 0.892 313 R CA 0.355 56.506 56.100 0.085 0.000 1.048 313 R CB 0.275 30.751 30.300 0.293 0.000 1.067 313 R HN 0.432 nan 8.270 nan 0.000 0.524 314 C N -1.247 117.793 119.300 -0.433 0.000 3.276 314 C HA 0.196 4.656 4.460 -0.000 0.000 0.512 314 C C 1.759 176.425 174.990 -0.540 0.000 1.376 314 C CA -0.512 58.087 59.018 -0.699 0.000 2.319 314 C CB -0.457 26.449 27.740 -1.391 0.000 3.330 314 C HN 0.288 nan 8.230 nan 0.000 0.596 315 L N 1.974 122.945 121.223 -0.420 0.000 2.450 315 L HA -0.138 4.202 4.340 -0.000 0.000 0.224 315 L C 2.254 179.109 176.870 -0.024 0.000 1.149 315 L CA 1.829 56.646 54.840 -0.038 0.000 0.816 315 L CB -0.415 41.736 42.059 0.154 0.000 0.932 315 L HN 0.368 nan 8.230 nan 0.000 0.449 316 Q N -2.111 117.644 119.800 -0.074 0.000 2.167 316 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 316 Q C 2.074 178.020 176.000 -0.090 0.000 0.970 316 Q CA 1.931 57.702 55.803 -0.052 0.000 0.855 316 Q CB -0.267 28.447 28.738 -0.040 0.000 0.911 316 Q HN 0.557 nan 8.270 nan 0.000 0.438 317 C N -1.304 117.886 119.300 -0.183 0.000 3.097 317 C HA 0.258 4.718 4.460 -0.000 0.000 0.335 317 C C 0.312 175.033 174.990 -0.447 0.000 1.283 317 C CA -0.476 58.341 59.018 -0.335 0.000 1.778 317 C CB -0.135 27.306 27.740 -0.499 0.000 2.365 317 C HN 0.408 nan 8.230 nan 0.000 0.627 318 H N 1.048 120.077 119.070 -0.068 0.000 2.637 318 H HA 0.464 5.020 4.556 0.000 0.000 0.363 318 H C -0.456 174.982 175.328 0.184 0.000 1.131 318 H CA 0.238 56.299 56.048 0.022 0.000 1.183 318 H CB 1.758 31.529 29.762 0.016 0.000 1.637 318 H HN 0.230 nan 8.280 nan 0.000 0.531 319 T N -1.111 113.605 114.554 0.271 0.000 2.888 319 T HA 0.381 4.731 4.350 -0.000 0.000 0.284 319 T C 1.115 175.894 174.700 0.130 0.000 1.017 319 T CA -0.773 61.438 62.100 0.185 0.000 1.022 319 T CB 1.608 70.517 68.868 0.068 0.000 1.013 319 T HN 0.381 nan 8.240 nan 0.000 0.465 320 V N -2.466 117.459 119.914 0.018 0.000 3.556 320 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 320 V C 0.311 176.393 176.094 -0.018 0.000 1.422 320 V CA -0.329 61.931 62.300 -0.066 0.000 1.038 320 V CB -0.726 30.913 31.823 -0.307 0.000 0.850 320 V HN 0.724 nan 8.190 nan 0.000 0.437 321 E N 2.278 122.439 120.200 -0.065 0.000 2.349 321 E HA 0.353 4.703 4.350 -0.000 0.000 0.262 321 E C 0.149 176.568 176.600 -0.301 0.000 1.088 321 E CA -0.514 55.791 56.400 -0.158 0.000 0.899 321 E CB 0.646 30.275 29.700 -0.119 0.000 1.044 321 E HN 0.591 nan 8.360 nan 0.000 0.420 322 K N 0.740 120.794 120.400 -0.577 0.000 2.466 322 K HA 0.133 4.453 4.320 -0.000 0.000 0.278 322 K C 0.690 177.143 176.600 -0.244 0.000 1.048 322 K CA 0.516 56.455 56.287 -0.581 0.000 1.088 322 K CB -0.067 32.118 32.500 -0.525 0.000 0.884 322 K HN 0.664 nan 8.250 nan 0.000 0.478 323 G N 2.275 110.980 108.800 -0.159 0.000 2.168 323 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 323 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 323 G C 0.511 175.341 174.900 -0.117 0.000 0.977 323 G CA -0.068 44.971 45.100 -0.103 0.000 0.659 323 G HN 1.092 nan 8.290 nan 0.000 0.533 324 G N 0.818 109.542 108.800 -0.126 0.000 2.484 324 G HA2 0.466 4.426 3.960 -0.000 0.000 0.235 324 G HA3 0.466 4.426 3.960 -0.000 0.000 0.235 324 G C -1.056 173.735 174.900 -0.182 0.000 1.282 324 G CA 0.148 45.178 45.100 -0.116 0.000 0.857 324 G HN 0.399 nan 8.290 nan 0.000 0.571 325 P HA 0.113 nan 4.420 nan 0.000 0.274 325 P C -0.647 176.551 177.300 -0.171 0.000 1.231 325 P CA -0.250 62.741 63.100 -0.181 0.000 0.790 325 P CB 0.813 32.472 31.700 -0.067 0.000 0.951 326 H N 1.904 120.992 119.070 0.030 0.000 2.668 326 H HA 0.239 4.794 4.556 -0.000 0.000 0.303 326 H C 0.729 176.079 175.328 0.036 0.000 1.074 326 H CA 0.104 56.169 56.048 0.027 0.000 1.406 326 H CB 1.032 30.877 29.762 0.139 0.000 1.442 326 H HN 0.400 nan 8.280 nan 0.000 0.482 327 K N 1.655 122.115 120.400 0.101 0.000 4.310 327 K HA 0.167 4.487 4.320 -0.000 0.000 0.185 327 K C 1.745 178.381 176.600 0.061 0.000 1.134 327 K CA -0.382 55.935 56.287 0.049 0.000 1.860 327 K CB -0.101 32.393 32.500 -0.011 0.000 2.614 327 K HN 0.119 nan 8.250 nan 0.000 0.570 328 V N 0.640 120.543 119.914 -0.019 0.000 2.548 328 V HA 0.043 4.162 4.120 -0.000 0.000 0.249 328 V C 1.064 177.159 176.094 0.002 0.000 1.055 328 V CA 1.390 63.686 62.300 -0.006 0.000 1.065 328 V CB -0.332 31.458 31.823 -0.055 0.000 0.681 328 V HN 0.576 nan 8.190 nan 0.000 0.462 329 G N 0.074 108.743 108.800 -0.218 0.000 2.568 329 G HA2 0.629 4.588 3.960 -0.000 0.000 0.313 329 G HA3 0.629 4.588 3.960 -0.000 0.000 0.313 329 G C -3.006 171.604 174.900 -0.483 0.000 1.227 329 G CA -1.404 43.444 45.100 -0.421 0.000 0.979 329 G HN 0.068 nan 8.290 nan 0.000 0.486 330 P HA 0.076 nan 4.420 nan 0.000 0.276 330 P C -0.457 176.886 177.300 0.073 0.000 1.261 330 P CA -0.660 62.142 63.100 -0.496 0.000 0.800 330 P CB 1.110 32.336 31.700 -0.789 0.000 1.066 331 N N 1.270 120.103 118.700 0.222 0.000 2.483 331 N HA 0.022 4.762 4.740 -0.000 0.000 0.264 331 N C 0.364 175.914 175.510 0.068 0.000 1.197 331 N CA -0.069 53.039 53.050 0.096 0.000 0.927 331 N CB 0.219 38.695 38.487 -0.017 0.000 1.065 331 N HN 0.343 nan 8.380 nan 0.000 0.461 332 L N 2.860 124.095 121.223 0.020 0.000 2.741 332 L HA 0.112 4.452 4.340 -0.000 0.000 0.237 332 L C 0.997 177.806 176.870 -0.102 0.000 1.178 332 L CA -0.245 54.535 54.840 -0.100 0.000 0.973 332 L CB -0.483 41.455 42.059 -0.201 0.000 1.255 332 L HN 0.543 nan 8.230 nan 0.000 0.498 333 H N 1.144 120.157 119.070 -0.094 0.000 2.767 333 H HA 0.154 4.710 4.556 -0.000 0.000 0.316 333 H C 0.847 176.138 175.328 -0.061 0.000 1.059 333 H CA 1.032 57.027 56.048 -0.089 0.000 1.461 333 H CB 1.126 30.848 29.762 -0.067 0.000 1.475 333 H HN 0.371 nan 8.280 nan 0.000 0.531 334 G N 5.261 113.762 108.800 -0.497 0.000 2.160 334 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 334 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 334 G C 0.866 175.673 174.900 -0.154 0.000 1.022 334 G CA 0.383 45.311 45.100 -0.286 0.000 0.741 334 G HN 0.622 nan 8.290 nan 0.000 0.508 335 I N -0.389 120.030 120.570 -0.252 0.000 2.500 335 I HA 0.330 4.500 4.170 -0.000 0.000 0.252 335 I C 1.127 177.093 176.117 -0.252 0.000 1.142 335 I CA 0.076 61.189 61.300 -0.312 0.000 1.451 335 I CB -0.073 37.579 38.000 -0.580 0.000 1.093 335 I HN 0.244 nan 8.210 nan 0.000 0.430 336 F N 0.843 120.750 119.950 -0.071 0.000 2.445 336 F HA 0.438 4.965 4.527 0.000 0.000 0.359 336 F C 1.493 177.276 175.800 -0.028 0.000 1.101 336 F CA 0.382 58.363 58.000 -0.032 0.000 1.177 336 F CB 0.715 39.667 39.000 -0.079 0.000 1.110 336 F HN 0.149 nan 8.300 nan 0.000 0.522 337 G N 2.548 111.461 108.800 0.187 0.000 2.159 337 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.227 337 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.227 337 G C -0.031 174.878 174.900 0.015 0.000 0.986 337 G CA -0.409 44.729 45.100 0.064 0.000 0.651 337 G HN 0.641 nan 8.290 nan 0.000 0.523 338 R N 0.122 120.643 120.500 0.035 0.000 2.732 338 R HA 0.604 4.944 4.340 -0.000 0.000 0.278 338 R C -0.128 176.148 176.300 -0.041 0.000 0.976 338 R CA -0.822 55.305 56.100 0.044 0.000 0.963 338 R CB 0.740 31.091 30.300 0.084 0.000 1.150 338 R HN 0.299 nan 8.270 nan 0.000 0.478 339 H N 0.560 119.617 119.070 -0.021 0.000 2.562 339 H HA 0.087 4.643 4.556 -0.000 0.000 0.352 339 H C -0.051 175.200 175.328 -0.129 0.000 1.125 339 H CA 0.089 56.055 56.048 -0.137 0.000 1.379 339 H CB 1.579 31.261 29.762 -0.134 0.000 1.464 339 H HN 0.660 nan 8.280 nan 0.000 0.563 340 S N 0.781 116.351 115.700 -0.217 0.000 2.516 340 S HA 0.244 4.714 4.470 -0.000 0.000 0.282 340 S C 1.184 175.663 174.600 -0.203 0.000 1.286 340 S CA 0.026 58.164 58.200 -0.103 0.000 1.066 340 S CB 0.599 63.611 63.200 -0.314 0.000 0.884 340 S HN 0.991 nan 8.310 nan 0.000 0.491 341 G N 2.230 110.789 108.800 -0.402 0.000 2.142 341 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.225 341 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.225 341 G C 0.361 174.892 174.900 -0.615 0.000 1.015 341 G CA 0.117 44.591 45.100 -1.044 0.000 0.716 341 G HN 0.636 nan 8.290 nan 0.000 0.508 342 Q N -0.895 118.769 119.800 -0.228 0.000 2.217 342 Q HA 0.466 4.806 4.340 -0.000 0.000 0.217 342 Q C 1.288 177.378 176.000 0.150 0.000 0.844 342 Q CA 0.653 56.457 55.803 0.000 0.000 0.957 342 Q CB 1.061 29.816 28.738 0.029 0.000 1.127 342 Q HN 1.048 nan 8.270 nan 0.000 0.503 343 A N 1.520 124.517 122.820 0.295 0.000 2.438 343 A HA 0.198 4.518 4.320 -0.000 0.000 0.280 343 A C -0.058 177.717 177.584 0.319 0.000 1.160 343 A CA -0.105 52.122 52.037 0.317 0.000 0.821 343 A CB -0.019 19.184 19.000 0.339 0.000 1.101 343 A HN 0.012 nan 8.150 nan 0.000 0.515 344 E N 1.111 121.453 120.200 0.236 0.000 2.392 344 E HA 0.421 4.771 4.350 -0.000 0.000 0.264 344 E C 1.303 178.036 176.600 0.223 0.000 1.024 344 E CA 1.563 58.081 56.400 0.196 0.000 0.903 344 E CB 0.546 30.332 29.700 0.144 0.000 0.963 344 E HN 1.178 nan 8.360 nan 0.000 0.432 345 G N 2.074 110.963 108.800 0.148 0.000 2.213 345 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.236 345 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.236 345 G C -0.425 174.467 174.900 -0.013 0.000 0.991 345 G CA 0.152 45.336 45.100 0.141 0.000 0.629 345 G HN 0.511 nan 8.290 nan 0.000 0.517 346 Y N 1.389 121.483 120.300 -0.343 0.000 2.409 346 Y HA 0.674 5.224 4.550 -0.001 0.000 0.339 346 Y C 0.220 175.925 175.900 -0.325 0.000 1.033 346 Y CA -0.382 57.387 58.100 -0.551 0.000 1.094 346 Y CB 2.181 40.038 38.460 -1.006 0.000 1.210 346 Y HN 0.174 nan 8.280 nan 0.000 0.456 347 S N 5.919 121.065 115.700 -0.923 0.000 2.434 347 S HA 0.383 4.853 4.470 -0.000 0.000 0.318 347 S C -1.137 173.077 174.600 -0.644 0.000 1.062 347 S CA -0.359 57.507 58.200 -0.558 0.000 1.116 347 S CB -0.557 62.407 63.200 -0.394 0.000 0.977 347 S HN 0.598 nan 8.310 nan 0.000 0.480 348 Y N 2.165 122.373 120.300 -0.154 0.000 2.340 348 Y HA 0.356 4.906 4.550 -0.000 0.000 0.327 348 Y C 1.651 177.551 175.900 -0.000 0.000 1.321 348 Y CA -0.485 57.637 58.100 0.036 0.000 1.433 348 Y CB 0.530 39.072 38.460 0.136 0.000 1.373 348 Y HN 0.584 nan 8.280 nan 0.000 0.538 349 T N -2.626 112.079 114.554 0.252 0.000 2.899 349 T HA 0.112 4.462 4.350 -0.000 0.000 0.284 349 T C 0.450 175.222 174.700 0.120 0.000 1.004 349 T CA -0.763 61.420 62.100 0.138 0.000 1.043 349 T CB 0.829 69.776 68.868 0.131 0.000 1.013 349 T HN 0.531 nan 8.240 nan 0.000 0.518 350 D N 0.899 121.339 120.400 0.066 0.000 2.218 350 D HA -0.042 4.598 4.640 -0.000 0.000 0.204 350 D C 2.208 178.520 176.300 0.020 0.000 0.976 350 D CA 1.302 55.323 54.000 0.035 0.000 0.853 350 D CB -0.510 40.302 40.800 0.019 0.000 0.939 350 D HN 0.741 nan 8.370 nan 0.000 0.481 351 A N 0.971 123.813 122.820 0.037 0.000 1.930 351 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 351 A C 2.068 179.656 177.584 0.006 0.000 1.175 351 A CA 1.001 53.051 52.037 0.022 0.000 0.627 351 A CB -0.437 18.592 19.000 0.048 0.000 0.815 351 A HN 0.128 nan 8.150 nan 0.000 0.443 352 N N -0.151 118.577 118.700 0.047 0.000 2.270 352 N HA -0.046 4.694 4.740 -0.000 0.000 0.181 352 N C 1.626 177.072 175.510 -0.107 0.000 1.016 352 N CA 1.313 54.375 53.050 0.019 0.000 0.870 352 N CB -0.104 38.477 38.487 0.156 0.000 0.979 352 N HN 0.553 nan 8.380 nan 0.000 0.431 353 I N 0.730 121.236 120.570 -0.106 0.000 2.400 353 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 353 I C 2.185 178.232 176.117 -0.116 0.000 1.109 353 I CA 0.716 61.928 61.300 -0.147 0.000 1.425 353 I CB -0.072 37.865 38.000 -0.105 0.000 1.094 353 I HN -0.103 nan 8.210 nan 0.000 0.425 354 K N 0.860 121.210 120.400 -0.084 0.000 2.283 354 K HA -0.191 4.129 4.320 -0.000 0.000 0.202 354 K C 2.056 178.591 176.600 -0.109 0.000 1.048 354 K CA 0.890 57.128 56.287 -0.082 0.000 0.948 354 K CB 0.025 32.491 32.500 -0.056 0.000 0.742 354 K HN 0.009 nan 8.250 nan 0.000 0.458 355 K N 1.658 121.974 120.400 -0.140 0.000 2.057 355 K HA -0.176 4.143 4.320 -0.000 0.000 0.206 355 K C 0.188 176.658 176.600 -0.218 0.000 1.050 355 K CA 1.223 57.388 56.287 -0.203 0.000 0.935 355 K CB -0.288 32.054 32.500 -0.262 0.000 0.715 355 K HN 0.062 nan 8.250 nan 0.000 0.439 356 N N -0.212 118.365 118.700 -0.204 0.000 2.650 356 N HA -0.155 4.584 4.740 -0.000 0.000 0.272 356 N C -1.279 174.144 175.510 -0.145 0.000 1.058 356 N CA 0.798 53.757 53.050 -0.152 0.000 0.765 356 N CB -0.875 37.544 38.487 -0.113 0.000 0.902 356 N HN 0.173 nan 8.380 nan 0.000 0.551 357 V N -0.051 119.652 119.914 -0.352 0.000 2.628 357 V HA 0.632 4.752 4.120 -0.000 0.000 0.306 357 V C 0.626 176.332 176.094 -0.647 0.000 1.045 357 V CA -1.270 60.764 62.300 -0.442 0.000 0.905 357 V CB 1.938 33.436 31.823 -0.541 0.000 0.997 357 V HN 0.382 nan 8.190 nan 0.000 0.436 358 L N 4.851 125.728 121.223 -0.576 0.000 2.369 358 L HA 0.448 4.788 4.340 -0.000 0.000 0.279 358 L C -0.461 176.207 176.870 -0.338 0.000 1.108 358 L CA -0.260 54.184 54.840 -0.660 0.000 0.852 358 L CB 0.174 41.891 42.059 -0.570 0.000 1.169 358 L HN 0.869 nan 8.230 nan 0.000 0.452 359 W N 5.706 126.913 121.300 -0.154 0.000 2.724 359 W HA 0.180 4.839 4.660 -0.001 0.000 0.347 359 W C 0.110 176.710 176.519 0.136 0.000 1.338 359 W CA -0.682 56.641 57.345 -0.036 0.000 1.450 359 W CB 0.097 29.477 29.460 -0.134 0.000 1.534 359 W HN 0.625 nan 8.180 nan 0.000 0.508 360 D N -0.071 120.539 120.400 0.349 0.000 2.392 360 D HA 0.232 4.872 4.640 -0.000 0.000 0.246 360 D C 0.566 176.957 176.300 0.153 0.000 1.013 360 D CA -0.787 53.330 54.000 0.196 0.000 0.993 360 D CB 1.072 41.898 40.800 0.043 0.000 1.219 360 D HN 0.372 nan 8.370 nan 0.000 0.538 361 E N -0.462 119.618 120.200 -0.200 0.000 2.209 361 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 361 E C 1.085 177.471 176.600 -0.357 0.000 0.993 361 E CA 0.927 57.025 56.400 -0.503 0.000 0.819 361 E CB -0.138 28.924 29.700 -1.062 0.000 0.745 361 E HN 0.359 nan 8.360 nan 0.000 0.477 362 N N 1.217 119.834 118.700 -0.138 0.000 2.220 362 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 362 N C 1.533 177.051 175.510 0.014 0.000 1.023 362 N CA 1.249 54.280 53.050 -0.032 0.000 0.856 362 N CB -0.331 38.170 38.487 0.022 0.000 0.997 362 N HN 0.283 nan 8.380 nan 0.000 0.429 363 N N 0.726 119.466 118.700 0.066 0.000 2.459 363 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 363 N C 1.474 177.084 175.510 0.167 0.000 1.046 363 N CA 0.538 53.626 53.050 0.063 0.000 0.904 363 N CB -0.293 38.277 38.487 0.140 0.000 0.964 363 N HN 0.096 nan 8.380 nan 0.000 0.444 364 M N 0.022 119.789 119.600 0.279 0.000 2.334 364 M HA 0.191 4.671 4.480 -0.000 0.000 0.266 364 M C 1.976 178.359 176.300 0.139 0.000 1.082 364 M CA 0.893 56.364 55.300 0.284 0.000 1.141 364 M CB -0.622 32.133 32.600 0.260 0.000 1.380 364 M HN 0.177 nan 8.290 nan 0.000 0.440 365 S N -0.424 115.311 115.700 0.059 0.000 2.428 365 S HA -0.113 4.357 4.470 -0.000 0.000 0.230 365 S C 1.932 176.547 174.600 0.026 0.000 1.014 365 S CA 1.431 59.659 58.200 0.046 0.000 0.957 365 S CB -0.356 62.871 63.200 0.045 0.000 0.784 365 S HN 0.685 nan 8.310 nan 0.000 0.499 366 E N -1.085 119.085 120.200 -0.049 0.000 2.158 366 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 366 E C 1.708 178.208 176.600 -0.165 0.000 0.982 366 E CA 0.717 57.017 56.400 -0.167 0.000 0.823 366 E CB -0.217 29.262 29.700 -0.369 0.000 0.766 366 E HN 0.713 nan 8.360 nan 0.000 0.468 367 Y N 0.984 121.130 120.300 -0.257 0.000 2.220 367 Y HA -0.045 4.505 4.550 0.000 0.000 0.291 367 Y C 1.733 177.700 175.900 0.111 0.000 1.129 367 Y CA 1.223 59.328 58.100 0.007 0.000 1.161 367 Y CB -0.093 38.517 38.460 0.250 0.000 0.997 367 Y HN -0.005 nan 8.280 nan 0.000 0.522 368 L N -0.236 121.002 121.223 0.025 0.000 2.551 368 L HA -0.105 4.235 4.340 -0.000 0.000 0.228 368 L C 1.794 178.763 176.870 0.164 0.000 1.153 368 L CA 1.181 56.044 54.840 0.038 0.000 0.851 368 L CB -0.669 41.423 42.059 0.055 0.000 0.959 368 L HN 0.282 nan 8.230 nan 0.000 0.451 369 T N -1.697 112.907 114.554 0.084 0.000 2.894 369 T HA -0.027 4.323 4.350 -0.000 0.000 0.258 369 T C 0.930 175.655 174.700 0.042 0.000 1.043 369 T CA 0.627 62.765 62.100 0.064 0.000 1.141 369 T CB 0.005 68.898 68.868 0.041 0.000 0.873 369 T HN 0.098 nan 8.240 nan 0.000 0.449 370 N N 0.524 119.256 118.700 0.054 0.000 2.932 370 N HA 0.230 4.970 4.740 -0.000 0.000 0.242 370 N C -2.817 172.756 175.510 0.104 0.000 1.351 370 N CA -1.211 51.874 53.050 0.058 0.000 0.785 370 N CB 1.701 40.225 38.487 0.062 0.000 1.501 370 N HN -0.151 nan 8.380 nan 0.000 0.584 371 P HA -0.088 nan 4.420 nan 0.000 0.215 371 P C 0.897 178.349 177.300 0.254 0.000 1.157 371 P CA 1.468 64.586 63.100 0.030 0.000 0.874 371 P CB 0.524 32.183 31.700 -0.068 0.000 0.790 372 K N -0.721 119.784 120.400 0.176 0.000 2.283 372 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 372 K C 1.997 178.694 176.600 0.162 0.000 1.048 372 K CA 0.901 57.286 56.287 0.163 0.000 0.948 372 K CB -0.049 32.518 32.500 0.111 0.000 0.742 372 K HN 0.047 nan 8.250 nan 0.000 0.458 373 K N -0.723 119.784 120.400 0.178 0.000 2.186 373 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 373 K C 1.771 178.523 176.600 0.254 0.000 1.052 373 K CA 0.794 57.185 56.287 0.174 0.000 0.965 373 K CB 0.041 32.628 32.500 0.146 0.000 0.746 373 K HN 0.111 nan 8.250 nan 0.000 0.457 374 Y N 1.072 121.480 120.300 0.180 0.000 2.206 374 Y HA 0.062 4.612 4.550 -0.001 0.000 0.292 374 Y C 0.728 176.742 175.900 0.190 0.000 1.123 374 Y CA 0.820 59.048 58.100 0.215 0.000 1.142 374 Y CB 0.430 39.106 38.460 0.361 0.000 1.006 374 Y HN -0.180 nan 8.280 nan 0.000 0.518 375 I N 2.479 123.192 120.570 0.237 0.000 2.502 375 I HA 0.286 4.456 4.170 -0.000 0.000 0.276 375 I C -2.638 173.562 176.117 0.137 0.000 1.057 375 I CA -2.083 59.273 61.300 0.094 0.000 1.163 375 I CB 1.319 39.416 38.000 0.161 0.000 1.288 375 I HN -0.070 nan 8.210 nan 0.000 0.479 376 P HA 0.164 nan 4.420 nan 0.000 0.271 376 P C 0.941 178.287 177.300 0.076 0.000 1.220 376 P CA 0.572 63.720 63.100 0.080 0.000 0.768 376 P CB 0.879 32.610 31.700 0.052 0.000 0.848 377 G N 1.338 110.190 108.800 0.087 0.000 2.176 377 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.232 377 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.232 377 G C 0.472 175.436 174.900 0.107 0.000 0.986 377 G CA 0.101 45.249 45.100 0.081 0.000 0.643 377 G HN 0.745 nan 8.290 nan 0.000 0.522 378 T N 0.751 115.394 114.554 0.147 0.000 2.918 378 T HA 0.439 4.789 4.350 -0.000 0.000 0.302 378 T C 1.475 176.276 174.700 0.169 0.000 1.045 378 T CA 0.758 62.974 62.100 0.192 0.000 1.114 378 T CB 0.692 69.732 68.868 0.287 0.000 0.965 378 T HN 0.443 nan 8.240 nan 0.000 0.540 379 K N 4.970 125.472 120.400 0.170 0.000 2.410 379 K HA 0.101 4.421 4.320 -0.000 0.000 0.200 379 K C 0.574 177.261 176.600 0.144 0.000 1.023 379 K CA -0.113 56.254 56.287 0.134 0.000 1.149 379 K CB -0.523 32.038 32.500 0.102 0.000 0.859 379 K HN 0.680 nan 8.250 nan 0.000 0.514 380 M N 2.331 122.042 119.600 0.185 0.000 2.618 380 M HA 0.188 4.668 4.480 -0.000 0.000 0.322 380 M C -0.403 176.005 176.300 0.179 0.000 1.471 380 M CA -0.077 55.330 55.300 0.178 0.000 1.450 380 M CB 0.180 32.911 32.600 0.218 0.000 1.444 380 M HN 0.216 nan 8.290 nan 0.000 0.471 381 A N 7.388 130.297 122.820 0.148 0.000 2.655 381 A HA 0.162 4.482 4.320 -0.000 0.000 0.297 381 A C -1.042 176.682 177.584 0.233 0.000 1.461 381 A CA -0.205 51.917 52.037 0.141 0.000 1.146 381 A CB -0.404 18.650 19.000 0.090 0.000 1.108 381 A HN 0.959 nan 8.150 nan 0.000 0.550 382 W N 2.840 124.126 121.300 -0.025 0.000 3.138 382 W HA 0.439 5.099 4.660 0.000 0.000 0.331 382 W C 0.299 176.787 176.519 -0.051 0.000 1.166 382 W CA -0.301 57.015 57.345 -0.049 0.000 1.212 382 W CB 1.786 31.200 29.460 -0.077 0.000 1.399 382 W HN 0.565 nan 8.180 nan 0.000 0.514 383 G N 1.980 110.293 108.800 -0.812 0.000 2.424 383 G HA2 0.355 4.315 3.960 -0.000 0.000 0.214 383 G HA3 0.355 4.315 3.960 -0.000 0.000 0.214 383 G C 0.495 174.920 174.900 -0.791 0.000 1.202 383 G CA 0.859 45.537 45.100 -0.702 0.000 0.793 383 G HN 1.302 nan 8.290 nan 0.000 0.534 384 G N -1.484 106.492 108.800 -1.373 0.000 2.453 384 G HA2 0.146 4.106 3.960 -0.000 0.000 0.665 384 G HA3 0.146 4.106 3.960 -0.000 0.000 0.665 384 G C -0.949 173.786 174.900 -0.275 0.000 1.411 384 G CA -0.844 43.928 45.100 -0.547 0.000 0.889 384 G HN 0.506 nan 8.290 nan 0.000 0.651 385 L N 2.275 123.547 121.223 0.081 0.000 2.268 385 L HA 0.356 4.696 4.340 -0.000 0.000 0.289 385 L C 1.393 178.287 176.870 0.041 0.000 1.064 385 L CA -0.875 54.024 54.840 0.098 0.000 0.824 385 L CB 1.140 43.322 42.059 0.205 0.000 1.202 385 L HN 0.503 nan 8.230 nan 0.000 0.433 386 K N 1.594 121.991 120.400 -0.005 0.000 2.314 386 K HA 0.087 4.406 4.320 -0.000 0.000 0.198 386 K C 0.220 176.828 176.600 0.015 0.000 1.045 386 K CA 0.485 56.769 56.287 -0.005 0.000 0.988 386 K CB 0.135 32.616 32.500 -0.032 0.000 0.783 386 K HN 0.321 nan 8.250 nan 0.000 0.484 387 K N 1.537 121.952 120.400 0.024 0.000 2.211 387 K HA 0.100 4.420 4.320 -0.000 0.000 0.275 387 K C 0.903 177.533 176.600 0.051 0.000 1.024 387 K CA -0.117 56.189 56.287 0.031 0.000 0.887 387 K CB 1.654 34.170 32.500 0.026 0.000 1.084 387 K HN -0.054 nan 8.250 nan 0.000 0.463 388 E N 3.207 123.437 120.200 0.050 0.000 2.153 388 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 388 E C 1.337 177.982 176.600 0.074 0.000 0.988 388 E CA 1.216 57.656 56.400 0.066 0.000 0.811 388 E CB 0.306 30.040 29.700 0.056 0.000 0.746 388 E HN 0.524 nan 8.360 nan 0.000 0.466 389 K N 0.584 121.018 120.400 0.056 0.000 2.057 389 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 389 K C 1.186 177.830 176.600 0.074 0.000 1.049 389 K CA 1.664 57.983 56.287 0.054 0.000 0.931 389 K CB -0.297 32.225 32.500 0.036 0.000 0.714 389 K HN 0.002 nan 8.250 nan 0.000 0.440 390 D N 0.941 121.387 120.400 0.076 0.000 2.224 390 D HA -0.039 4.600 4.640 -0.000 0.000 0.205 390 D C 2.130 178.504 176.300 0.123 0.000 0.965 390 D CA 0.698 54.754 54.000 0.093 0.000 0.852 390 D CB 0.005 40.856 40.800 0.086 0.000 0.947 390 D HN 0.319 nan 8.370 nan 0.000 0.494 391 R N 0.286 120.862 120.500 0.127 0.000 2.075 391 R HA 0.040 4.380 4.340 -0.000 0.000 0.226 391 R C 1.888 178.302 176.300 0.191 0.000 1.114 391 R CA 0.795 56.984 56.100 0.149 0.000 0.972 391 R CB -0.322 30.060 30.300 0.136 0.000 0.869 391 R HN 0.251 nan 8.270 nan 0.000 0.437 392 N N 0.646 119.469 118.700 0.205 0.000 2.084 392 N HA -0.147 4.592 4.740 -0.000 0.000 0.190 392 N C 1.176 176.822 175.510 0.227 0.000 1.030 392 N CA 1.352 54.561 53.050 0.266 0.000 0.849 392 N CB -0.069 38.503 38.487 0.141 0.000 1.012 392 N HN 0.112 nan 8.380 nan 0.000 0.423 393 D N 0.600 121.095 120.400 0.159 0.000 2.149 393 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 393 D C 1.844 178.259 176.300 0.192 0.000 0.990 393 D CA 0.664 54.751 54.000 0.145 0.000 0.839 393 D CB -0.248 40.613 40.800 0.102 0.000 0.948 393 D HN 0.158 nan 8.370 nan 0.000 0.460 394 L N 0.280 121.625 121.223 0.203 0.000 2.179 394 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 394 L C 1.765 178.796 176.870 0.268 0.000 1.096 394 L CA 0.949 55.943 54.840 0.256 0.000 0.779 394 L CB -0.112 42.075 42.059 0.214 0.000 0.922 394 L HN -0.094 nan 8.230 nan 0.000 0.443 395 I N -0.822 119.878 120.570 0.218 0.000 2.439 395 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 395 I C 2.435 178.641 176.117 0.150 0.000 1.139 395 I CA 1.392 62.794 61.300 0.170 0.000 1.438 395 I CB -1.881 36.126 38.000 0.012 0.000 1.085 395 I HN 0.294 nan 8.210 nan 0.000 0.427 396 T N -0.451 114.234 114.554 0.217 0.000 2.951 396 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 396 T C 1.868 176.651 174.700 0.138 0.000 1.073 396 T CA 0.916 63.120 62.100 0.174 0.000 1.134 396 T CB -0.155 68.819 68.868 0.177 0.000 0.884 396 T HN 0.415 nan 8.240 nan 0.000 0.479 397 Y N 0.269 120.614 120.300 0.075 0.000 2.314 397 Y HA 0.189 4.738 4.550 -0.000 0.000 0.294 397 Y C 1.851 177.760 175.900 0.015 0.000 1.119 397 Y CA 0.567 58.688 58.100 0.035 0.000 1.179 397 Y CB -0.236 38.245 38.460 0.035 0.000 1.025 397 Y HN 0.149 nan 8.280 nan 0.000 0.541 398 L N 1.563 122.715 121.223 -0.119 0.000 2.141 398 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 398 L C 2.465 179.341 176.870 0.010 0.000 1.094 398 L CA 1.680 56.430 54.840 -0.150 0.000 0.763 398 L CB -0.900 41.227 42.059 0.113 0.000 0.908 398 L HN 0.203 nan 8.230 nan 0.000 0.437 399 K N -0.280 120.161 120.400 0.069 0.000 2.097 399 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 399 K C 2.170 178.731 176.600 -0.064 0.000 1.049 399 K CA 1.611 57.885 56.287 -0.022 0.000 0.933 399 K CB 0.081 32.488 32.500 -0.155 0.000 0.717 399 K HN 0.183 nan 8.250 nan 0.000 0.442 400 K N 0.164 120.486 120.400 -0.129 0.000 2.044 400 K HA 0.083 4.402 4.320 -0.000 0.000 0.204 400 K C 1.877 178.360 176.600 -0.195 0.000 1.049 400 K CA 1.197 57.401 56.287 -0.139 0.000 0.945 400 K CB -0.244 32.182 32.500 -0.122 0.000 0.724 400 K HN 0.186 nan 8.250 nan 0.000 0.440 401 A N 0.012 122.596 122.820 -0.394 0.000 2.014 401 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 401 A C 1.549 179.020 177.584 -0.188 0.000 1.163 401 A CA 1.295 53.088 52.037 -0.406 0.000 0.652 401 A CB -0.685 17.800 19.000 -0.858 0.000 0.808 401 A HN 0.582 nan 8.150 nan 0.000 0.449 402 C N 0.232 119.422 119.300 -0.184 0.000 2.508 402 C HA 0.573 5.033 4.460 -0.000 0.000 0.330 402 C C 0.215 175.043 174.990 -0.269 0.000 1.435 402 C CA -0.318 58.577 59.018 -0.205 0.000 1.712 402 C CB -2.026 25.569 27.740 -0.242 0.000 2.741 402 C HN 0.872 nan 8.230 nan 0.000 0.562 403 E N 0.000 120.102 120.200 -0.163 0.000 2.725 403 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 403 E CA 0.000 56.343 56.400 -0.094 0.000 0.976 403 E CB 0.000 29.602 29.700 -0.163 0.000 0.812 403 E HN 0.000 nan 8.360 nan 0.000 0.440