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 3irc_1_A DATA FIRST_RESID 296 DATA SEQUENCE GMSYVMcTGS FKLEKEVAET QHGTVLVQVK YEGTDAPcKI PFSTQDEKGA DATA SEQUENCE TQNGRLITAN PIVTDKEKPV NIEAEPPFGE SYIVVGAGEK ALKLSWFKKG DATA SEQUENCE SSIG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 296 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 296 G C 0.000 174.840 174.900 -0.100 0.000 0.946 296 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 297 M N -0.190 119.303 119.600 -0.177 0.000 3.079 297 M HA 0.710 5.188 4.480 -0.004 0.000 0.277 297 M C -0.650 175.494 176.300 -0.260 0.000 1.317 297 M CA -0.992 54.185 55.300 -0.204 0.000 0.793 297 M CB 1.411 33.833 32.600 -0.297 0.000 1.690 297 M HN 0.799 nan 8.290 nan 0.000 0.451 298 S N 0.572 116.169 115.700 -0.172 0.000 2.620 298 S HA 0.650 5.117 4.470 -0.004 0.000 0.244 298 S C -2.011 172.662 174.600 0.121 0.000 1.192 298 S CA -0.400 57.760 58.200 -0.066 0.000 1.148 298 S CB 0.242 63.439 63.200 -0.005 0.000 1.106 298 S HN 0.403 nan 8.310 nan 0.000 0.474 299 Y N 2.291 122.591 120.300 0.001 0.000 2.457 299 Y HA 0.515 5.063 4.550 -0.003 0.000 0.333 299 Y C 0.693 176.596 175.900 0.005 0.000 1.119 299 Y CA -1.765 56.336 58.100 0.002 0.000 1.143 299 Y CB 1.214 39.672 38.460 -0.003 0.000 1.230 299 Y HN 0.508 nan 8.280 nan 0.000 0.469 300 V N 1.210 121.222 119.914 0.163 0.000 3.003 300 V HA 0.328 4.446 4.120 -0.004 0.000 0.305 300 V C 0.281 176.423 176.094 0.080 0.000 1.078 300 V CA -1.206 61.149 62.300 0.092 0.000 1.083 300 V CB 0.575 32.433 31.823 0.058 0.000 1.039 300 V HN 0.580 nan 8.190 nan 0.000 0.481 301 M N 2.306 121.946 119.600 0.067 0.000 2.217 301 M HA 0.218 4.695 4.480 -0.004 0.000 0.352 301 M C 0.146 176.483 176.300 0.061 0.000 1.376 301 M CA 0.054 55.390 55.300 0.060 0.000 1.107 301 M CB -0.159 32.477 32.600 0.060 0.000 1.723 301 M HN 0.884 nan 8.290 nan 0.000 0.461 302 c N 3.611 122.239 118.600 0.047 0.000 2.538 302 c HA 0.087 4.655 4.570 -0.004 0.000 0.408 302 c C 2.039 176.237 174.090 0.181 0.000 1.421 302 c CA 0.114 56.473 56.329 0.051 0.000 1.642 302 c CB -0.989 41.454 42.510 -0.110 0.000 2.553 302 c HN 0.967 nan 8.230 nan 0.000 0.604 303 T N 0.209 114.885 114.554 0.203 0.000 3.040 303 T HA 0.253 4.600 4.350 -0.004 0.000 0.250 303 T C 0.921 175.724 174.700 0.171 0.000 1.058 303 T CA 0.446 62.644 62.100 0.163 0.000 0.988 303 T CB 0.158 69.084 68.868 0.097 0.000 0.993 303 T HN 0.810 nan 8.240 nan 0.000 0.519 304 G N 1.134 110.075 108.800 0.234 0.000 2.531 304 G HA2 0.540 4.497 3.960 -0.004 0.000 0.281 304 G HA3 0.540 4.497 3.960 -0.004 0.000 0.281 304 G C -0.632 174.283 174.900 0.025 0.000 1.382 304 G CA -0.712 44.389 45.100 0.002 0.000 1.045 304 G HN 0.346 nan 8.290 nan 0.000 0.533 305 S N -0.989 114.610 115.700 -0.167 0.000 2.585 305 S HA 0.593 5.060 4.470 -0.004 0.000 0.277 305 S C -1.133 173.356 174.600 -0.185 0.000 1.241 305 S CA -0.182 57.987 58.200 -0.051 0.000 1.041 305 S CB 1.007 64.170 63.200 -0.061 0.000 0.987 305 S HN 0.295 nan 8.310 nan 0.000 0.512 306 F N 1.698 121.719 119.950 0.119 0.000 2.469 306 F HA 0.489 5.014 4.527 -0.003 0.000 0.332 306 F C 0.650 176.492 175.800 0.071 0.000 1.103 306 F CA -0.902 57.181 58.000 0.137 0.000 0.979 306 F CB 1.300 40.391 39.000 0.151 0.000 1.137 306 F HN 0.160 nan 8.300 nan 0.000 0.463 307 K N 2.547 123.076 120.400 0.216 0.000 2.208 307 K HA 0.496 4.813 4.320 -0.004 0.000 0.247 307 K C -1.230 175.461 176.600 0.152 0.000 0.953 307 K CA -1.067 55.303 56.287 0.139 0.000 0.837 307 K CB 2.540 35.082 32.500 0.071 0.000 1.131 307 K HN 0.497 nan 8.250 nan 0.000 0.431 308 L N 2.211 123.501 121.223 0.113 0.000 2.281 308 L HA 0.130 4.467 4.340 -0.004 0.000 0.285 308 L C 1.123 178.041 176.870 0.080 0.000 1.074 308 L CA 0.373 55.272 54.840 0.099 0.000 0.817 308 L CB 0.926 43.037 42.059 0.087 0.000 1.168 308 L HN 0.614 nan 8.230 nan 0.000 0.434 309 E N 3.956 124.203 120.200 0.078 0.000 2.170 309 E HA 0.033 4.381 4.350 -0.004 0.000 0.191 309 E C -0.283 176.348 176.600 0.051 0.000 0.981 309 E CA 1.101 57.539 56.400 0.062 0.000 0.830 309 E CB 0.306 30.044 29.700 0.064 0.000 0.775 309 E HN 0.706 nan 8.360 nan 0.000 0.470 310 K N -1.494 118.937 120.400 0.052 0.000 2.571 310 K HA 0.365 4.682 4.320 -0.004 0.000 0.289 310 K C -0.798 175.834 176.600 0.054 0.000 1.028 310 K CA -0.909 55.406 56.287 0.047 0.000 0.895 310 K CB 0.727 33.250 32.500 0.038 0.000 1.534 310 K HN -0.224 nan 8.250 nan 0.000 0.421 311 E N 0.909 121.142 120.200 0.055 0.000 2.415 311 E HA 0.057 4.404 4.350 -0.004 0.000 0.262 311 E C -0.386 176.260 176.600 0.076 0.000 1.038 311 E CA -0.317 56.127 56.400 0.073 0.000 0.921 311 E CB 0.941 30.684 29.700 0.071 0.000 0.950 311 E HN 0.250 nan 8.360 nan 0.000 0.438 312 V N 2.653 122.632 119.914 0.109 0.000 2.585 312 V HA 0.152 4.269 4.120 -0.004 0.000 0.296 312 V C 0.442 176.596 176.094 0.100 0.000 1.035 312 V CA 0.125 62.472 62.300 0.079 0.000 1.084 312 V CB 0.775 32.657 31.823 0.098 0.000 0.953 312 V HN 0.710 nan 8.190 nan 0.000 0.483 313 A N 4.521 127.356 122.820 0.026 0.000 2.294 313 A HA 0.729 5.046 4.320 -0.004 0.000 0.330 313 A C -0.225 177.359 177.584 0.000 0.000 1.133 313 A CA -0.651 51.408 52.037 0.038 0.000 0.836 313 A CB 1.014 20.020 19.000 0.010 0.000 1.190 313 A HN 0.824 nan 8.150 nan 0.000 0.492 314 E N 0.314 120.540 120.200 0.044 0.000 2.176 314 E HA 0.457 4.804 4.350 -0.004 0.000 0.267 314 E C -0.079 176.494 176.600 -0.045 0.000 0.893 314 E CA -0.461 55.959 56.400 0.033 0.000 0.761 314 E CB 1.398 31.209 29.700 0.184 0.000 1.133 314 E HN 0.829 nan 8.360 nan 0.000 0.409 315 T N 0.258 114.719 114.554 -0.155 0.000 2.824 315 T HA 0.001 4.348 4.350 -0.004 0.000 0.277 315 T C 1.357 175.930 174.700 -0.213 0.000 0.975 315 T CA -0.509 61.440 62.100 -0.252 0.000 0.966 315 T CB 1.257 69.786 68.868 -0.565 0.000 1.054 315 T HN 0.523 nan 8.240 nan 0.000 0.533 316 Q N 0.918 120.621 119.800 -0.163 0.000 2.364 316 Q HA -0.182 4.155 4.340 -0.004 0.000 0.209 316 Q C 0.761 176.782 176.000 0.036 0.000 0.977 316 Q CA 1.416 57.214 55.803 -0.008 0.000 0.885 316 Q CB -0.655 28.136 28.738 0.089 0.000 0.941 316 Q HN 1.004 nan 8.270 nan 0.000 0.464 317 H N -2.181 116.897 119.070 0.014 0.000 2.534 317 H HA 0.505 5.058 4.556 -0.004 0.000 0.250 317 H C 0.586 175.914 175.328 0.000 0.000 1.256 317 H CA -0.260 55.795 56.048 0.011 0.000 1.000 317 H CB -0.021 29.742 29.762 0.002 0.000 1.801 317 H HN 0.273 nan 8.280 nan 0.000 0.569 318 G N 1.719 110.504 108.800 -0.024 0.000 2.175 318 G HA2 -0.364 3.594 3.960 -0.004 0.000 0.265 318 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.265 318 G C 0.504 175.339 174.900 -0.108 0.000 0.979 318 G CA 1.001 46.078 45.100 -0.038 0.000 0.663 318 G HN 0.917 nan 8.290 nan 0.000 0.533 319 T N -2.593 111.855 114.554 -0.176 0.000 2.948 319 T HA 0.817 5.164 4.350 -0.004 0.000 0.285 319 T C 0.101 174.643 174.700 -0.264 0.000 1.019 319 T CA -0.134 61.843 62.100 -0.206 0.000 1.013 319 T CB 2.513 71.293 68.868 -0.147 0.000 1.117 319 T HN 1.614 nan 8.240 nan 0.000 0.533 320 V N -0.147 119.577 119.914 -0.316 0.000 2.769 320 V HA 0.754 4.871 4.120 -0.004 0.000 0.312 320 V C -0.805 175.139 176.094 -0.251 0.000 1.061 320 V CA -1.278 60.797 62.300 -0.375 0.000 0.931 320 V CB 1.245 32.621 31.823 -0.744 0.000 1.010 320 V HN 0.949 nan 8.190 nan 0.000 0.433 321 L N 4.178 125.289 121.223 -0.186 0.000 2.287 321 L HA 0.702 5.039 4.340 -0.004 0.000 0.287 321 L C -0.626 176.187 176.870 -0.094 0.000 1.022 321 L CA -0.634 54.135 54.840 -0.119 0.000 0.814 321 L CB 1.740 43.752 42.059 -0.077 0.000 1.217 321 L HN 0.535 nan 8.230 nan 0.000 0.420 322 V N 3.288 123.158 119.914 -0.074 0.000 2.495 322 V HA 0.356 4.474 4.120 -0.004 0.000 0.298 322 V C -0.320 175.772 176.094 -0.003 0.000 1.031 322 V CA -0.557 61.723 62.300 -0.033 0.000 0.871 322 V CB 1.843 33.654 31.823 -0.020 0.000 0.988 322 V HN 0.769 nan 8.190 nan 0.000 0.432 323 Q N 3.666 123.479 119.800 0.022 0.000 2.341 323 Q HA 0.686 5.023 4.340 -0.004 0.000 0.268 323 Q C -1.041 175.004 176.000 0.076 0.000 1.013 323 Q CA -0.516 55.311 55.803 0.041 0.000 0.798 323 Q CB 2.012 30.772 28.738 0.037 0.000 1.253 323 Q HN 0.789 nan 8.270 nan 0.000 0.457 324 V N 1.061 121.040 119.914 0.109 0.000 2.769 324 V HA 0.748 4.866 4.120 -0.004 0.000 0.312 324 V C -1.005 175.223 176.094 0.223 0.000 1.058 324 V CA -0.961 61.455 62.300 0.193 0.000 0.952 324 V CB 1.785 33.759 31.823 0.252 0.000 1.019 324 V HN 0.706 nan 8.190 nan 0.000 0.445 325 K N 2.845 123.384 120.400 0.232 0.000 2.358 325 K HA 0.484 4.801 4.320 -0.004 0.000 0.260 325 K C -1.416 175.280 176.600 0.161 0.000 0.956 325 K CA -0.626 55.762 56.287 0.169 0.000 0.834 325 K CB 1.256 33.809 32.500 0.089 0.000 1.102 325 K HN 0.807 nan 8.250 nan 0.000 0.431 326 Y N 2.880 123.127 120.300 -0.089 0.000 2.299 326 Y HA 0.275 4.823 4.550 -0.003 0.000 0.326 326 Y C 0.244 175.974 175.900 -0.282 0.000 1.164 326 Y CA -0.120 57.733 58.100 -0.411 0.000 1.234 326 Y CB 1.410 39.621 38.460 -0.415 0.000 1.219 326 Y HN 0.743 nan 8.280 nan 0.000 0.497 327 E N 3.151 122.811 120.200 -0.900 0.000 2.583 327 E HA 0.209 4.556 4.350 -0.004 0.000 0.213 327 E C 0.562 176.674 176.600 -0.813 0.000 0.989 327 E CA 0.093 56.111 56.400 -0.636 0.000 0.991 327 E CB 0.672 30.164 29.700 -0.348 0.000 1.040 327 E HN 0.864 nan 8.360 nan 0.000 0.481 328 G N 0.658 108.505 108.800 -1.589 0.000 2.525 328 G HA2 0.251 4.209 3.960 -0.004 0.000 0.287 328 G HA3 0.251 4.209 3.960 -0.004 0.000 0.287 328 G C 0.590 175.225 174.900 -0.440 0.000 1.350 328 G CA 0.171 44.731 45.100 -0.899 0.000 1.039 328 G HN 0.091 nan 8.290 nan 0.000 0.513 329 T N -2.824 111.640 114.554 -0.149 0.000 3.252 329 T HA 0.221 4.568 4.350 -0.004 0.000 0.286 329 T C 0.006 174.719 174.700 0.022 0.000 1.013 329 T CA 0.253 62.320 62.100 -0.055 0.000 0.914 329 T CB 0.342 69.173 68.868 -0.062 0.000 1.131 329 T HN 0.411 nan 8.240 nan 0.000 0.529 330 D N 0.779 121.244 120.400 0.107 0.000 2.501 330 D HA 0.429 5.066 4.640 -0.004 0.000 0.224 330 D C 0.654 176.968 176.300 0.023 0.000 1.202 330 D CA -0.592 53.446 54.000 0.063 0.000 0.829 330 D CB -0.111 40.727 40.800 0.063 0.000 1.023 330 D HN 0.511 nan 8.370 nan 0.000 0.499 331 A N 1.922 124.779 122.820 0.061 0.000 2.445 331 A HA 0.483 4.800 4.320 -0.004 0.000 0.242 331 A C -1.910 175.597 177.584 -0.129 0.000 1.075 331 A CA -0.812 51.196 52.037 -0.048 0.000 0.777 331 A CB -0.133 18.882 19.000 0.025 0.000 1.013 331 A HN 0.139 nan 8.150 nan 0.000 0.493 332 P HA 0.480 nan 4.420 nan 0.000 0.279 332 P C -0.612 176.317 177.300 -0.618 0.000 1.239 332 P CA -0.169 62.651 63.100 -0.467 0.000 0.789 332 P CB 0.544 31.846 31.700 -0.662 0.000 0.933 333 c N 0.281 118.644 118.600 -0.395 0.000 3.285 333 c HA 0.558 5.125 4.570 -0.004 0.000 0.325 333 c C -0.699 173.353 174.090 -0.064 0.000 1.304 333 c CA -1.144 55.063 56.329 -0.204 0.000 1.319 333 c CB 1.393 43.808 42.510 -0.159 0.000 1.640 333 c HN 0.476 nan 8.230 nan 0.000 0.477 334 K N 1.413 121.837 120.400 0.040 0.000 2.234 334 K HA 0.550 4.868 4.320 -0.004 0.000 0.282 334 K C -0.556 176.058 176.600 0.023 0.000 1.039 334 K CA -0.139 56.183 56.287 0.057 0.000 0.928 334 K CB 1.107 33.658 32.500 0.085 0.000 1.039 334 K HN 0.623 nan 8.250 nan 0.000 0.470 335 I N 5.710 126.282 120.570 0.003 0.000 2.379 335 I HA 0.094 4.262 4.170 -0.004 0.000 0.290 335 I C -1.999 174.097 176.117 -0.035 0.000 1.063 335 I CA -2.197 59.077 61.300 -0.044 0.000 1.351 335 I CB 0.522 38.441 38.000 -0.135 0.000 1.410 335 I HN 0.261 nan 8.210 nan 0.000 0.505 336 P HA 0.091 nan 4.420 nan 0.000 0.268 336 P C -0.963 176.343 177.300 0.009 0.000 1.205 336 P CA 0.166 63.270 63.100 0.007 0.000 0.771 336 P CB 0.339 32.049 31.700 0.018 0.000 0.858 337 F N 2.046 121.932 119.950 -0.106 0.000 2.605 337 F HA 0.482 5.007 4.527 -0.004 0.000 0.320 337 F C -0.970 174.788 175.800 -0.069 0.000 1.159 337 F CA 0.029 57.962 58.000 -0.112 0.000 0.999 337 F CB 1.371 40.300 39.000 -0.118 0.000 1.258 337 F HN 0.441 nan 8.300 nan 0.000 0.464 338 S N 2.098 117.443 115.700 -0.591 0.000 2.638 338 S HA 0.876 5.344 4.470 -0.004 0.000 0.274 338 S C -0.875 173.434 174.600 -0.485 0.000 1.157 338 S CA -0.548 57.454 58.200 -0.331 0.000 0.826 338 S CB 1.887 64.996 63.200 -0.152 0.000 1.139 338 S HN 0.836 nan 8.310 nan 0.000 0.474 339 T N -1.067 113.363 114.554 -0.207 0.000 2.876 339 T HA 0.793 5.141 4.350 -0.004 0.000 0.289 339 T C -0.971 173.706 174.700 -0.038 0.000 1.014 339 T CA -0.606 61.415 62.100 -0.132 0.000 0.986 339 T CB 1.533 70.367 68.868 -0.057 0.000 1.021 339 T HN 0.758 nan 8.240 nan 0.000 0.458 340 Q N 0.712 120.530 119.800 0.030 0.000 2.615 340 Q HA 0.491 4.828 4.340 -0.004 0.000 0.298 340 Q C -1.535 174.569 176.000 0.174 0.000 1.023 340 Q CA -1.118 54.729 55.803 0.073 0.000 0.768 340 Q CB 1.955 30.710 28.738 0.028 0.000 1.500 340 Q HN 0.751 nan 8.270 nan 0.000 0.441 341 D N 0.669 121.170 120.400 0.169 0.000 2.253 341 D HA 0.006 4.643 4.640 -0.004 0.000 0.249 341 D C 0.630 177.072 176.300 0.238 0.000 1.049 341 D CA -0.082 54.011 54.000 0.155 0.000 0.929 341 D CB 1.170 42.026 40.800 0.093 0.000 1.176 341 D HN 0.647 nan 8.370 nan 0.000 0.437 342 E N 1.877 122.152 120.200 0.125 0.000 2.333 342 E HA -0.258 4.089 4.350 -0.004 0.000 0.200 342 E C 0.726 177.423 176.600 0.161 0.000 1.010 342 E CA 1.166 57.631 56.400 0.108 0.000 0.841 342 E CB -0.257 29.479 29.700 0.059 0.000 0.757 342 E HN 0.514 nan 8.360 nan 0.000 0.508 343 K N 0.149 120.632 120.400 0.138 0.000 2.387 343 K HA 0.335 4.653 4.320 -0.004 0.000 0.203 343 K C 0.634 177.294 176.600 0.099 0.000 1.030 343 K CA 0.014 56.369 56.287 0.113 0.000 1.099 343 K CB 0.929 33.471 32.500 0.070 0.000 0.863 343 K HN 0.155 nan 8.250 nan 0.000 0.529 344 G N 0.709 109.591 108.800 0.136 0.000 2.829 344 G HA2 0.174 4.131 3.960 -0.004 0.000 0.628 344 G HA3 0.174 4.131 3.960 -0.004 0.000 0.628 344 G C -0.159 174.773 174.900 0.053 0.000 1.412 344 G CA -0.345 44.796 45.100 0.069 0.000 0.864 344 G HN 1.144 nan 8.290 nan 0.000 0.544 345 A N -2.563 120.275 122.820 0.029 0.000 2.495 345 A HA 0.595 4.913 4.320 -0.004 0.000 0.582 345 A C 0.364 177.960 177.584 0.021 0.000 0.519 345 A CA 0.886 52.937 52.037 0.024 0.000 0.325 345 A CB -0.868 18.152 19.000 0.033 0.000 3.211 345 A HN 2.640 nan 8.150 nan 0.000 0.535 346 T N 1.507 116.071 114.554 0.017 0.000 3.400 346 T HA 0.480 4.827 4.350 -0.004 0.000 0.362 346 T C 0.094 174.805 174.700 0.019 0.000 1.823 346 T CA 0.256 62.364 62.100 0.013 0.000 1.374 346 T CB -0.887 67.987 68.868 0.010 0.000 1.130 346 T HN 0.549 nan 8.240 nan 0.000 0.744 347 Q N 2.790 122.605 119.800 0.024 0.000 2.340 347 Q HA 0.258 4.595 4.340 -0.004 0.000 0.249 347 Q C 0.843 176.858 176.000 0.024 0.000 0.957 347 Q CA -0.588 55.231 55.803 0.027 0.000 0.882 347 Q CB 0.833 29.590 28.738 0.031 0.000 1.235 347 Q HN 0.768 nan 8.270 nan 0.000 0.439 348 N N 0.503 119.220 118.700 0.029 0.000 2.267 348 N HA 0.495 5.232 4.740 -0.004 0.000 0.269 348 N C 0.251 175.780 175.510 0.032 0.000 1.287 348 N CA 0.218 53.288 53.050 0.033 0.000 0.916 348 N CB 0.126 38.635 38.487 0.037 0.000 1.052 348 N HN 0.739 nan 8.380 nan 0.000 0.496 349 G N -2.438 106.382 108.800 0.034 0.000 2.371 349 G HA2 0.181 4.138 3.960 -0.004 0.000 0.663 349 G HA3 0.181 4.138 3.960 -0.004 0.000 0.663 349 G C -1.503 173.426 174.900 0.049 0.000 1.311 349 G CA -0.896 44.224 45.100 0.032 0.000 0.985 349 G HN 0.725 nan 8.290 nan 0.000 0.566 350 R N -0.916 119.615 120.500 0.052 0.000 2.515 350 R HA 0.468 4.806 4.340 -0.004 0.000 0.278 350 R C -1.147 175.134 176.300 -0.031 0.000 1.107 350 R CA -0.867 55.243 56.100 0.016 0.000 0.945 350 R CB 1.752 32.044 30.300 -0.015 0.000 1.219 350 R HN 0.771 nan 8.270 nan 0.000 0.434 351 L N 5.465 126.622 121.223 -0.110 0.000 2.281 351 L HA 0.253 4.590 4.340 -0.004 0.000 0.285 351 L C 0.490 177.212 176.870 -0.245 0.000 1.074 351 L CA 0.241 54.852 54.840 -0.382 0.000 0.817 351 L CB 0.762 42.505 42.059 -0.527 0.000 1.168 351 L HN 0.733 nan 8.230 nan 0.000 0.434 352 I N 1.965 122.392 120.570 -0.237 0.000 2.494 352 I HA -0.007 4.160 4.170 -0.004 0.000 0.250 352 I C 0.884 176.913 176.117 -0.147 0.000 1.112 352 I CA 0.484 61.696 61.300 -0.146 0.000 1.438 352 I CB -0.987 36.954 38.000 -0.098 0.000 1.111 352 I HN 0.543 nan 8.210 nan 0.000 0.431 353 T N 2.876 117.314 114.554 -0.192 0.000 2.831 353 T HA 0.170 4.518 4.350 -0.004 0.000 0.291 353 T C 1.469 176.084 174.700 -0.142 0.000 0.981 353 T CA 0.452 62.457 62.100 -0.158 0.000 1.174 353 T CB 1.210 69.968 68.868 -0.183 0.000 0.929 353 T HN 0.347 nan 8.240 nan 0.000 0.532 354 A N 4.270 127.033 122.820 -0.095 0.000 1.862 354 A HA -0.161 4.156 4.320 -0.004 0.000 0.217 354 A C 1.363 178.902 177.584 -0.074 0.000 1.251 354 A CA 1.614 53.606 52.037 -0.074 0.000 0.673 354 A CB -0.336 18.632 19.000 -0.053 0.000 0.843 354 A HN 0.720 nan 8.150 nan 0.000 0.458 355 N N -0.339 118.325 118.700 -0.060 0.000 2.648 355 N HA 0.309 5.047 4.740 -0.004 0.000 0.261 355 N C -3.199 172.289 175.510 -0.037 0.000 1.138 355 N CA -1.950 51.072 53.050 -0.047 0.000 0.804 355 N CB 1.101 39.570 38.487 -0.030 0.000 1.237 355 N HN 0.167 nan 8.380 nan 0.000 0.532 356 P HA 0.237 nan 4.420 nan 0.000 0.267 356 P C -0.519 176.775 177.300 -0.010 0.000 1.209 356 P CA 0.151 63.219 63.100 -0.053 0.000 0.763 356 P CB 0.942 32.580 31.700 -0.104 0.000 0.816 357 I N 2.798 123.375 120.570 0.012 0.000 2.619 357 I HA 0.194 4.361 4.170 -0.004 0.000 0.292 357 I C -0.157 175.968 176.117 0.012 0.000 1.100 357 I CA -1.363 59.957 61.300 0.035 0.000 1.043 357 I CB 2.738 40.798 38.000 0.101 0.000 1.239 357 I HN -0.002 nan 8.210 nan 0.000 0.420 358 V N 4.806 124.698 119.914 -0.036 0.000 2.405 358 V HA 0.063 4.181 4.120 -0.004 0.000 0.264 358 V C 1.230 177.287 176.094 -0.062 0.000 1.048 358 V CA 0.194 62.465 62.300 -0.048 0.000 0.966 358 V CB 0.770 32.493 31.823 -0.166 0.000 1.015 358 V HN 0.993 nan 8.190 nan 0.000 0.477 359 T N -0.015 114.529 114.554 -0.017 0.000 3.035 359 T HA 0.065 4.413 4.350 -0.004 0.000 0.259 359 T C 0.419 175.106 174.700 -0.022 0.000 1.078 359 T CA 0.449 62.535 62.100 -0.023 0.000 1.132 359 T CB 0.258 69.137 68.868 0.019 0.000 0.900 359 T HN 0.571 nan 8.240 nan 0.000 0.480 360 D N 0.691 121.094 120.400 0.005 0.000 2.891 360 D HA 0.212 4.849 4.640 -0.004 0.000 0.224 360 D C 0.664 176.989 176.300 0.043 0.000 1.321 360 D CA -0.690 53.319 54.000 0.016 0.000 0.929 360 D CB 2.038 42.846 40.800 0.014 0.000 1.551 360 D HN 0.244 nan 8.370 nan 0.000 0.574 361 K N 2.613 123.047 120.400 0.057 0.000 2.280 361 K HA -0.091 4.227 4.320 -0.004 0.000 0.202 361 K C 0.761 177.389 176.600 0.047 0.000 1.047 361 K CA 1.175 57.517 56.287 0.090 0.000 0.942 361 K CB 0.201 32.742 32.500 0.069 0.000 0.739 361 K HN 0.153 nan 8.250 nan 0.000 0.457 362 E N 1.264 121.479 120.200 0.025 0.000 2.347 362 E HA -0.035 4.313 4.350 -0.004 0.000 0.196 362 E C -0.102 176.515 176.600 0.028 0.000 1.008 362 E CA 0.891 57.301 56.400 0.017 0.000 0.852 362 E CB 0.017 29.722 29.700 0.008 0.000 0.783 362 E HN 0.364 nan 8.360 nan 0.000 0.505 363 K N 1.911 122.334 120.400 0.037 0.000 2.253 363 K HA 0.237 4.554 4.320 -0.004 0.000 0.277 363 K C -2.489 174.147 176.600 0.059 0.000 1.053 363 K CA -1.948 54.363 56.287 0.040 0.000 0.892 363 K CB 1.249 33.769 32.500 0.033 0.000 1.102 363 K HN -0.144 nan 8.250 nan 0.000 0.469 364 P HA 0.007 nan 4.420 nan 0.000 0.269 364 P C -0.931 176.412 177.300 0.071 0.000 1.215 364 P CA -0.423 62.725 63.100 0.079 0.000 0.780 364 P CB 0.664 32.403 31.700 0.065 0.000 0.898 365 V N 2.849 122.815 119.914 0.088 0.000 2.495 365 V HA 0.311 4.429 4.120 -0.004 0.000 0.298 365 V C 0.075 176.192 176.094 0.038 0.000 1.031 365 V CA -0.764 61.572 62.300 0.060 0.000 0.871 365 V CB 1.588 33.455 31.823 0.074 0.000 0.988 365 V HN 0.471 nan 8.190 nan 0.000 0.432 366 N N 4.349 123.056 118.700 0.011 0.000 2.479 366 N HA 0.632 5.370 4.740 -0.004 0.000 0.285 366 N C -0.900 174.585 175.510 -0.042 0.000 1.075 366 N CA -0.175 52.868 53.050 -0.010 0.000 0.967 366 N CB 2.282 40.761 38.487 -0.012 0.000 1.137 366 N HN 0.543 nan 8.380 nan 0.000 0.472 367 I N 0.600 121.132 120.570 -0.063 0.000 2.533 367 I HA 0.218 4.386 4.170 -0.004 0.000 0.290 367 I C -0.107 175.925 176.117 -0.142 0.000 1.056 367 I CA -0.598 60.629 61.300 -0.123 0.000 1.057 367 I CB 2.558 40.482 38.000 -0.127 0.000 1.240 367 I HN 0.364 nan 8.210 nan 0.000 0.423 368 E N 5.097 125.187 120.200 -0.182 0.000 2.183 368 E HA 0.817 5.164 4.350 -0.004 0.000 0.271 368 E C -1.474 174.982 176.600 -0.240 0.000 0.919 368 E CA -0.619 55.678 56.400 -0.172 0.000 0.781 368 E CB 1.996 31.629 29.700 -0.113 0.000 1.140 368 E HN 0.720 nan 8.360 nan 0.000 0.402 369 A N 3.847 126.545 122.820 -0.204 0.000 2.539 369 A HA 0.419 4.736 4.320 -0.004 0.000 0.296 369 A C -1.260 176.235 177.584 -0.149 0.000 1.073 369 A CA -0.713 51.216 52.037 -0.180 0.000 0.700 369 A CB 1.763 20.758 19.000 -0.008 0.000 1.296 369 A HN 0.704 nan 8.150 nan 0.000 0.405 370 E N 2.273 122.411 120.200 -0.104 0.000 2.183 370 E HA 0.450 4.797 4.350 -0.004 0.000 0.250 370 E C -2.554 173.977 176.600 -0.115 0.000 0.901 370 E CA -2.062 54.268 56.400 -0.118 0.000 0.741 370 E CB 1.118 30.773 29.700 -0.075 0.000 1.182 370 E HN 0.438 nan 8.360 nan 0.000 0.425 371 P HA 0.189 nan 4.420 nan 0.000 0.272 371 P C -2.604 174.595 177.300 -0.169 0.000 1.230 371 P CA -1.428 61.586 63.100 -0.143 0.000 0.788 371 P CB 0.029 31.623 31.700 -0.177 0.000 0.949 372 P HA 0.152 nan 4.420 nan 0.000 0.272 372 P C -0.336 176.848 177.300 -0.194 0.000 1.240 372 P CA -0.105 62.934 63.100 -0.100 0.000 0.791 372 P CB 0.247 31.941 31.700 -0.010 0.000 0.978 373 F N 0.152 120.066 119.950 -0.060 0.000 2.496 373 F HA 0.412 4.936 4.527 -0.004 0.000 0.344 373 F C 1.868 177.520 175.800 -0.247 0.000 1.155 373 F CA 1.916 59.840 58.000 -0.127 0.000 1.302 373 F CB -0.374 38.577 39.000 -0.081 0.000 1.159 373 F HN 0.742 nan 8.300 nan 0.000 0.595 374 G N 1.655 110.251 108.800 -0.341 0.000 2.527 374 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.227 374 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.227 374 G C -0.712 173.659 174.900 -0.882 0.000 1.291 374 G CA -0.367 44.313 45.100 -0.700 0.000 0.904 374 G HN 0.832 nan 8.290 nan 0.000 0.577 375 E N 0.266 120.223 120.200 -0.404 0.000 2.197 375 E HA 0.593 4.941 4.350 -0.004 0.000 0.281 375 E C 0.357 176.884 176.600 -0.121 0.000 0.995 375 E CA 0.096 56.407 56.400 -0.148 0.000 0.808 375 E CB 0.956 30.711 29.700 0.092 0.000 1.093 375 E HN 1.116 nan 8.360 nan 0.000 0.394 376 S N 3.010 118.635 115.700 -0.125 0.000 2.671 376 S HA 0.463 4.930 4.470 -0.004 0.000 0.277 376 S C -1.399 173.048 174.600 -0.255 0.000 1.165 376 S CA -0.850 57.286 58.200 -0.106 0.000 0.822 376 S CB 0.638 63.829 63.200 -0.014 0.000 1.150 376 S HN 0.433 nan 8.310 nan 0.000 0.479 377 Y N 0.204 120.521 120.300 0.028 0.000 2.352 377 Y HA 0.594 5.143 4.550 -0.002 0.000 0.339 377 Y C -0.134 175.723 175.900 -0.072 0.000 0.992 377 Y CA -0.868 57.236 58.100 0.006 0.000 1.100 377 Y CB 1.315 39.764 38.460 -0.018 0.000 1.192 377 Y HN 0.539 nan 8.280 nan 0.000 0.458 378 I N 4.505 125.105 120.570 0.050 0.000 2.304 378 I HA 0.307 4.475 4.170 -0.004 0.000 0.291 378 I C -0.873 175.127 176.117 -0.194 0.000 1.018 378 I CA -0.639 60.569 61.300 -0.153 0.000 1.260 378 I CB 0.629 38.556 38.000 -0.122 0.000 1.390 378 I HN 0.250 nan 8.210 nan 0.000 0.475 379 V N 7.573 127.255 119.914 -0.388 0.000 2.357 379 V HA 0.359 4.476 4.120 -0.004 0.000 0.284 379 V C -0.041 175.817 176.094 -0.395 0.000 1.018 379 V CA -0.686 61.444 62.300 -0.285 0.000 0.841 379 V CB 1.769 33.466 31.823 -0.210 0.000 0.991 379 V HN 0.375 nan 8.190 nan 0.000 0.437 380 V N 4.295 124.060 119.914 -0.248 0.000 2.384 380 V HA 0.967 5.084 4.120 -0.004 0.000 0.287 380 V C 0.615 176.549 176.094 -0.267 0.000 1.020 380 V CA 0.375 62.493 62.300 -0.304 0.000 0.850 380 V CB 0.693 32.319 31.823 -0.328 0.000 0.987 380 V HN 1.330 nan 8.190 nan 0.000 0.436 381 G N 3.801 112.451 108.800 -0.250 0.000 2.603 381 G HA2 0.439 4.396 3.960 -0.004 0.000 0.686 381 G HA3 0.439 4.396 3.960 -0.004 0.000 0.686 381 G C -0.562 174.372 174.900 0.056 0.000 1.286 381 G CA -0.167 44.975 45.100 0.070 0.000 0.871 381 G HN 1.528 nan 8.290 nan 0.000 0.568 382 A N -0.470 122.420 122.820 0.117 0.000 2.356 382 A HA 1.227 5.545 4.320 -0.004 0.000 0.323 382 A C 1.264 178.882 177.584 0.056 0.000 1.119 382 A CA 1.257 53.331 52.037 0.062 0.000 0.790 382 A CB 1.171 20.212 19.000 0.068 0.000 1.273 382 A HN 3.065 nan 8.150 nan 0.000 0.452 383 G N 0.560 109.374 108.800 0.024 0.000 2.750 383 G HA2 -0.031 3.926 3.960 -0.004 0.000 0.228 383 G HA3 -0.031 3.926 3.960 -0.004 0.000 0.228 383 G C -0.378 174.525 174.900 0.004 0.000 1.367 383 G CA -0.180 44.928 45.100 0.014 0.000 0.871 383 G HN 0.989 nan 8.290 nan 0.000 0.560 384 E N 0.851 121.051 120.200 -0.000 0.000 2.422 384 E HA 0.286 4.633 4.350 -0.004 0.000 0.260 384 E C 1.131 177.738 176.600 0.012 0.000 1.108 384 E CA 0.465 56.861 56.400 -0.006 0.000 0.943 384 E CB 0.290 29.985 29.700 -0.007 0.000 0.961 384 E HN 0.756 nan 8.360 nan 0.000 0.443 385 K N -1.768 118.639 120.400 0.012 0.000 3.529 385 K HA -0.214 4.103 4.320 -0.004 0.000 0.313 385 K C 0.088 176.727 176.600 0.066 0.000 1.316 385 K CA 0.863 57.170 56.287 0.032 0.000 0.988 385 K CB -1.512 31.006 32.500 0.030 0.000 1.252 385 K HN 0.648 nan 8.250 nan 0.000 0.438 386 A N 1.237 124.088 122.820 0.051 0.000 2.462 386 A HA 0.311 4.629 4.320 -0.004 0.000 0.243 386 A C 0.189 177.806 177.584 0.055 0.000 1.076 386 A CA -0.244 51.832 52.037 0.065 0.000 0.773 386 A CB 0.330 19.334 19.000 0.006 0.000 1.010 386 A HN 0.261 nan 8.150 nan 0.000 0.493 387 L N 2.276 123.551 121.223 0.087 0.000 2.369 387 L HA 0.275 4.613 4.340 -0.004 0.000 0.279 387 L C 0.029 176.913 176.870 0.023 0.000 1.108 387 L CA 0.800 55.684 54.840 0.074 0.000 0.852 387 L CB 0.015 42.143 42.059 0.116 0.000 1.169 387 L HN 0.602 nan 8.230 nan 0.000 0.452 388 K N 6.795 127.219 120.400 0.041 0.000 2.339 388 K HA 0.486 4.804 4.320 -0.004 0.000 0.264 388 K C -1.256 175.448 176.600 0.174 0.000 0.986 388 K CA -0.516 55.815 56.287 0.072 0.000 0.866 388 K CB 1.397 33.893 32.500 -0.006 0.000 1.103 388 K HN 0.554 nan 8.250 nan 0.000 0.441 389 L N 2.288 123.620 121.223 0.182 0.000 2.287 389 L HA 0.293 4.631 4.340 -0.004 0.000 0.287 389 L C 0.028 177.032 176.870 0.223 0.000 1.022 389 L CA -0.647 54.303 54.840 0.183 0.000 0.814 389 L CB 1.735 43.865 42.059 0.120 0.000 1.217 389 L HN 0.547 nan 8.230 nan 0.000 0.420 390 S N 2.859 118.671 115.700 0.186 0.000 2.548 390 S HA 0.357 4.825 4.470 -0.004 0.000 0.277 390 S C -0.924 173.792 174.600 0.194 0.000 1.315 390 S CA -0.309 57.907 58.200 0.028 0.000 1.050 390 S CB 0.662 63.844 63.200 -0.029 0.000 0.918 390 S HN 0.506 nan 8.310 nan 0.000 0.497 391 W N 3.378 124.596 121.300 -0.136 0.000 3.217 391 W HA 0.552 5.209 4.660 -0.005 0.000 0.323 391 W C -2.393 174.113 176.519 -0.021 0.000 1.216 391 W CA -0.932 56.377 57.345 -0.060 0.000 1.194 391 W CB 1.701 31.116 29.460 -0.075 0.000 1.397 391 W HN 0.591 nan 8.180 nan 0.000 0.537 392 F N 4.614 124.154 119.950 -0.684 0.000 2.539 392 F HA 0.405 4.929 4.527 -0.005 0.000 0.318 392 F C -0.859 174.745 175.800 -0.328 0.000 1.135 392 F CA -0.706 57.084 58.000 -0.351 0.000 0.915 392 F CB 1.475 40.303 39.000 -0.287 0.000 1.176 392 F HN 0.209 nan 8.300 nan 0.000 0.440 393 K N 6.428 126.588 120.400 -0.399 0.000 2.450 393 K HA 0.395 4.713 4.320 -0.004 0.000 0.257 393 K C -0.959 175.625 176.600 -0.027 0.000 0.953 393 K CA -0.683 55.545 56.287 -0.097 0.000 0.844 393 K CB 1.023 33.446 32.500 -0.128 0.000 1.103 393 K HN 0.624 nan 8.250 nan 0.000 0.429 394 K N 2.088 122.620 120.400 0.220 0.000 2.202 394 K HA 0.387 4.705 4.320 -0.004 0.000 0.264 394 K C 0.484 177.299 176.600 0.359 0.000 1.010 394 K CA 0.543 57.019 56.287 0.316 0.000 0.940 394 K CB 1.094 33.756 32.500 0.270 0.000 0.983 394 K HN 0.915 nan 8.250 nan 0.000 0.475 395 G N 0.441 109.379 108.800 0.229 0.000 2.475 395 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.223 395 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.223 395 G C -0.662 174.037 174.900 -0.335 0.000 1.201 395 G CA -0.181 44.950 45.100 0.053 0.000 0.962 395 G HN 0.684 nan 8.290 nan 0.000 0.586 396 S N -1.648 113.612 115.700 -0.733 0.000 2.611 396 S HA 0.678 5.146 4.470 -0.004 0.000 0.268 396 S C 0.055 174.093 174.600 -0.936 0.000 1.156 396 S CA 0.683 58.070 58.200 -1.354 0.000 0.817 396 S CB 0.955 63.814 63.200 -0.569 0.000 1.122 396 S HN 2.068 nan 8.310 nan 0.000 0.466 397 S N 1.714 117.007 115.700 -0.678 0.000 2.568 397 S HA 0.426 4.894 4.470 -0.004 0.000 0.282 397 S C 0.067 174.625 174.600 -0.069 0.000 1.338 397 S CA -0.363 57.790 58.200 -0.078 0.000 1.045 397 S CB -0.189 63.047 63.200 0.060 0.000 0.873 397 S HN 0.555 nan 8.310 nan 0.000 0.516 398 I N 2.237 122.816 120.570 0.016 0.000 2.440 398 I HA 0.583 4.750 4.170 -0.004 0.000 0.294 398 I C 1.072 177.194 176.117 0.007 0.000 0.995 398 I CA 0.509 61.814 61.300 0.008 0.000 1.306 398 I CB 0.533 38.553 38.000 0.034 0.000 1.407 398 I HN 1.085 nan 8.210 nan 0.000 0.501 399 G N 0.000 108.798 108.800 -0.003 0.000 5.446 399 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 399 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 399 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 399 G HN 0.000 nan 8.290 nan 0.000 0.925