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 2r69_1_A DATA FIRST_RESID 298 DATA SEQUENCE SYSMcTGKFK VVKEIAETQH GTIVIRVQYE GDGSPcKIPF EIMDLEKRHV DATA SEQUENCE LGRLITVNPI VTEKDSPVNI EAEPPFGDSY IIIGVEPGQL KLNWFKK 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 298 S HA 0.000 nan 4.470 nan 0.000 0.327 298 S C 0.000 174.672 174.600 0.120 0.000 1.055 298 S CA 0.000 58.221 58.200 0.036 0.000 1.107 298 S CB 0.000 63.267 63.200 0.112 0.000 0.593 299 Y N 0.622 120.923 120.300 0.002 0.000 2.444 299 Y HA 0.648 5.196 4.550 -0.004 0.000 0.249 299 Y C 0.790 176.692 175.900 0.003 0.000 1.134 299 Y CA 0.059 58.160 58.100 0.002 0.000 1.261 299 Y CB -0.318 38.145 38.460 0.004 0.000 1.143 299 Y HN 0.158 nan 8.280 nan 0.000 0.523 300 S N 2.506 118.172 115.700 -0.058 0.000 2.596 300 S HA 0.086 4.553 4.470 -0.004 0.000 0.298 300 S C -0.011 174.590 174.600 0.002 0.000 1.255 300 S CA -0.183 57.990 58.200 -0.046 0.000 1.083 300 S CB -0.294 62.839 63.200 -0.112 0.000 0.837 300 S HN 0.345 nan 8.310 nan 0.000 0.499 301 M N 5.056 124.675 119.600 0.031 0.000 2.084 301 M HA 0.227 4.704 4.480 -0.004 0.000 0.351 301 M C 0.142 176.467 176.300 0.042 0.000 1.240 301 M CA -0.494 54.828 55.300 0.037 0.000 1.083 301 M CB 0.573 33.205 32.600 0.054 0.000 1.593 301 M HN 0.523 nan 8.290 nan 0.000 0.463 302 c N 2.145 120.765 118.600 0.033 0.000 2.652 302 c HA 0.121 4.688 4.570 -0.004 0.000 0.412 302 c C 1.467 175.661 174.090 0.172 0.000 1.294 302 c CA 0.107 56.458 56.329 0.037 0.000 2.127 302 c CB 0.654 43.027 42.510 -0.229 0.000 2.691 302 c HN 0.781 nan 8.230 nan 0.000 0.615 303 T N 2.809 117.465 114.554 0.170 0.000 3.579 303 T HA 0.535 4.882 4.350 -0.004 0.000 0.328 303 T C 0.179 175.018 174.700 0.232 0.000 1.481 303 T CA 0.149 62.354 62.100 0.175 0.000 1.144 303 T CB -0.883 68.047 68.868 0.104 0.000 1.205 303 T HN 0.980 nan 8.240 nan 0.000 0.812 304 G N 2.051 111.048 108.800 0.328 0.000 2.708 304 G HA2 0.564 4.522 3.960 -0.004 0.000 0.289 304 G HA3 0.564 4.522 3.960 -0.004 0.000 0.289 304 G C -1.710 173.077 174.900 -0.188 0.000 1.416 304 G CA -0.955 44.202 45.100 0.095 0.000 0.829 304 G HN 0.423 nan 8.290 nan 0.000 0.480 305 K N 0.110 120.238 120.400 -0.453 0.000 2.240 305 K HA 0.658 4.976 4.320 -0.004 0.000 0.271 305 K C -1.253 175.101 176.600 -0.410 0.000 1.018 305 K CA -0.547 55.571 56.287 -0.282 0.000 0.874 305 K CB 0.290 32.680 32.500 -0.184 0.000 1.098 305 K HN 0.210 nan 8.250 nan 0.000 0.458 306 F N 2.634 122.635 119.950 0.086 0.000 2.450 306 F HA 0.584 5.110 4.527 -0.003 0.000 0.328 306 F C 0.230 176.059 175.800 0.047 0.000 1.068 306 F CA -0.611 57.446 58.000 0.095 0.000 1.007 306 F CB 1.391 40.469 39.000 0.130 0.000 1.251 306 F HN 0.441 nan 8.300 nan 0.000 0.492 307 K N -0.335 120.211 120.400 0.243 0.000 2.562 307 K HA 0.620 4.937 4.320 -0.004 0.000 0.267 307 K C -2.236 174.440 176.600 0.126 0.000 0.938 307 K CA -0.955 55.415 56.287 0.139 0.000 0.840 307 K CB 2.314 34.859 32.500 0.075 0.000 1.390 307 K HN 0.580 nan 8.250 nan 0.000 0.428 308 V N 3.861 123.832 119.914 0.094 0.000 2.530 308 V HA 0.286 4.403 4.120 -0.004 0.000 0.282 308 V C 0.259 176.391 176.094 0.064 0.000 1.048 308 V CA 0.101 62.450 62.300 0.081 0.000 0.997 308 V CB 1.207 33.072 31.823 0.070 0.000 0.987 308 V HN 0.718 nan 8.190 nan 0.000 0.477 309 V N 3.002 122.952 119.914 0.059 0.000 3.214 309 V HA 0.602 4.719 4.120 -0.004 0.000 0.330 309 V C 0.234 176.352 176.094 0.039 0.000 1.403 309 V CA -0.021 62.307 62.300 0.046 0.000 1.143 309 V CB -0.796 31.054 31.823 0.044 0.000 1.098 309 V HN 0.842 nan 8.190 nan 0.000 0.463 310 K N 0.876 121.300 120.400 0.041 0.000 2.557 310 K HA 0.335 4.652 4.320 -0.004 0.000 0.261 310 K C -0.932 175.693 176.600 0.042 0.000 0.932 310 K CA -0.484 55.824 56.287 0.035 0.000 0.829 310 K CB 2.835 35.351 32.500 0.028 0.000 1.358 310 K HN 0.433 nan 8.250 nan 0.000 0.430 311 E N 3.971 124.198 120.200 0.046 0.000 2.366 311 E HA 0.047 4.395 4.350 -0.004 0.000 0.266 311 E C -0.469 176.165 176.600 0.056 0.000 1.015 311 E CA -0.300 56.139 56.400 0.064 0.000 0.906 311 E CB 0.417 30.160 29.700 0.072 0.000 0.979 311 E HN 0.372 nan 8.360 nan 0.000 0.443 312 I N 4.146 124.753 120.570 0.062 0.000 2.845 312 I HA -0.116 4.052 4.170 -0.004 0.000 0.290 312 I C 0.922 177.040 176.117 0.001 0.000 1.202 312 I CA 0.121 61.418 61.300 -0.005 0.000 1.406 312 I CB 0.045 38.000 38.000 -0.076 0.000 1.383 312 I HN 0.549 nan 8.210 nan 0.000 0.549 313 A N 6.234 129.031 122.820 -0.038 0.000 2.310 313 A HA 0.278 4.596 4.320 -0.004 0.000 0.260 313 A C 0.472 178.023 177.584 -0.056 0.000 1.112 313 A CA -0.269 51.753 52.037 -0.025 0.000 0.804 313 A CB 0.202 19.174 19.000 -0.046 0.000 1.081 313 A HN 0.814 nan 8.150 nan 0.000 0.499 314 E N -0.155 120.036 120.200 -0.015 0.000 3.575 314 E HA 0.170 4.518 4.350 -0.004 0.000 0.201 314 E C -0.992 175.581 176.600 -0.046 0.000 0.999 314 E CA -0.304 56.093 56.400 -0.004 0.000 1.315 314 E CB 0.434 30.219 29.700 0.141 0.000 1.146 314 E HN 0.522 nan 8.360 nan 0.000 0.453 315 T N 2.680 117.160 114.554 -0.124 0.000 2.656 315 T HA -0.103 4.244 4.350 -0.004 0.000 0.263 315 T C 1.258 175.891 174.700 -0.113 0.000 1.017 315 T CA 0.253 62.262 62.100 -0.152 0.000 1.216 315 T CB 0.342 69.019 68.868 -0.318 0.000 0.989 315 T HN 0.204 nan 8.240 nan 0.000 0.507 316 Q N 2.116 121.902 119.800 -0.024 0.000 2.443 316 Q HA -0.163 4.174 4.340 -0.004 0.000 0.213 316 Q C 1.983 178.030 176.000 0.078 0.000 0.982 316 Q CA 1.176 56.989 55.803 0.017 0.000 0.894 316 Q CB -0.401 28.348 28.738 0.018 0.000 0.947 316 Q HN 1.010 nan 8.270 nan 0.000 0.480 317 H N -2.011 117.056 119.070 -0.005 0.000 2.557 317 H HA -0.037 4.516 4.556 -0.004 0.000 0.287 317 H C 1.113 176.439 175.328 -0.004 0.000 1.043 317 H CA 0.786 56.831 56.048 -0.006 0.000 1.226 317 H CB 0.314 30.069 29.762 -0.011 0.000 1.361 317 H HN 0.268 nan 8.280 nan 0.000 0.592 318 G N 0.117 109.058 108.800 0.234 0.000 3.151 318 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.197 318 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.197 318 G C 0.341 175.263 174.900 0.038 0.000 1.682 318 G CA -0.012 45.192 45.100 0.173 0.000 1.205 318 G HN 0.566 nan 8.290 nan 0.000 0.510 319 T N 2.230 116.775 114.554 -0.014 0.000 2.923 319 T HA 0.349 4.696 4.350 -0.004 0.000 0.304 319 T C 0.743 175.300 174.700 -0.240 0.000 1.044 319 T CA 0.882 62.889 62.100 -0.156 0.000 1.141 319 T CB -0.311 68.414 68.868 -0.239 0.000 1.023 319 T HN 1.167 nan 8.240 nan 0.000 0.533 320 I N 3.759 124.181 120.570 -0.248 0.000 2.371 320 I HA 0.497 4.664 4.170 -0.004 0.000 0.282 320 I C -0.328 175.631 176.117 -0.264 0.000 1.031 320 I CA -1.260 59.828 61.300 -0.353 0.000 1.180 320 I CB 1.319 38.922 38.000 -0.661 0.000 1.336 320 I HN 0.223 nan 8.210 nan 0.000 0.467 321 V N 6.520 126.309 119.914 -0.208 0.000 2.341 321 V HA 0.281 4.398 4.120 -0.004 0.000 0.248 321 V C 0.730 176.765 176.094 -0.098 0.000 1.107 321 V CA -0.145 62.070 62.300 -0.142 0.000 1.069 321 V CB -0.902 30.850 31.823 -0.118 0.000 1.177 321 V HN 0.633 nan 8.190 nan 0.000 0.492 322 I N 4.661 125.191 120.570 -0.066 0.000 3.079 322 I HA 0.482 4.650 4.170 -0.004 0.000 0.295 322 I C 0.642 176.768 176.117 0.014 0.000 1.094 322 I CA -0.372 60.926 61.300 -0.003 0.000 1.295 322 I CB 0.730 38.776 38.000 0.077 0.000 1.443 322 I HN 0.538 nan 8.210 nan 0.000 0.607 323 R N 3.184 123.708 120.500 0.040 0.000 2.549 323 R HA 0.476 4.813 4.340 -0.004 0.000 0.291 323 R C -1.314 175.032 176.300 0.077 0.000 1.164 323 R CA -0.506 55.621 56.100 0.045 0.000 0.973 323 R CB 1.799 32.115 30.300 0.027 0.000 1.210 323 R HN 0.507 nan 8.270 nan 0.000 0.422 324 V N -0.583 119.395 119.914 0.107 0.000 3.113 324 V HA 0.605 4.723 4.120 -0.004 0.000 0.316 324 V C -0.707 175.506 176.094 0.198 0.000 1.125 324 V CA -0.879 61.516 62.300 0.159 0.000 1.026 324 V CB 2.254 34.204 31.823 0.211 0.000 1.080 324 V HN 0.780 nan 8.190 nan 0.000 0.444 325 Q N 0.990 120.922 119.800 0.219 0.000 2.365 325 Q HA 0.448 4.785 4.340 -0.004 0.000 0.269 325 Q C -2.148 173.995 176.000 0.237 0.000 1.061 325 Q CA -0.796 55.128 55.803 0.201 0.000 0.816 325 Q CB 2.319 31.119 28.738 0.103 0.000 1.325 325 Q HN 0.926 nan 8.270 nan 0.000 0.446 326 Y N 2.296 122.625 120.300 0.048 0.000 2.320 326 Y HA 0.251 4.799 4.550 -0.004 0.000 0.334 326 Y C -0.789 174.979 175.900 -0.221 0.000 1.055 326 Y CA -0.295 57.670 58.100 -0.226 0.000 1.143 326 Y CB 1.384 39.752 38.460 -0.154 0.000 1.193 326 Y HN 0.650 nan 8.280 nan 0.000 0.477 327 E N 4.982 124.647 120.200 -0.893 0.000 2.490 327 E HA 0.402 4.749 4.350 -0.004 0.000 0.232 327 E C -0.271 175.713 176.600 -1.027 0.000 1.091 327 E CA -0.318 55.657 56.400 -0.709 0.000 1.050 327 E CB 0.218 29.668 29.700 -0.418 0.000 1.342 327 E HN 0.932 nan 8.360 nan 0.000 0.454 328 G N 0.596 108.564 108.800 -1.387 0.000 2.815 328 G HA2 0.119 4.076 3.960 -0.004 0.000 0.305 328 G HA3 0.119 4.076 3.960 -0.004 0.000 0.305 328 G C -0.367 174.400 174.900 -0.221 0.000 1.277 328 G CA -0.372 44.196 45.100 -0.887 0.000 0.795 328 G HN 0.111 nan 8.290 nan 0.000 0.528 329 D N -0.845 119.590 120.400 0.058 0.000 2.525 329 D HA 0.231 4.869 4.640 -0.004 0.000 0.248 329 D C 2.049 178.423 176.300 0.124 0.000 1.000 329 D CA 0.862 54.910 54.000 0.081 0.000 0.923 329 D CB -0.020 40.791 40.800 0.018 0.000 1.101 329 D HN 0.589 nan 8.370 nan 0.000 0.493 330 G N 0.179 109.057 108.800 0.131 0.000 1.963 330 G HA2 -0.039 3.918 3.960 -0.004 0.000 0.907 330 G HA3 -0.039 3.918 3.960 -0.004 0.000 0.907 330 G C 1.033 175.962 174.900 0.049 0.000 1.269 330 G CA 1.751 46.885 45.100 0.055 0.000 1.213 330 G HN 0.378 nan 8.290 nan 0.000 0.623 331 S N -1.585 114.122 115.700 0.010 0.000 3.624 331 S HA 0.286 4.753 4.470 -0.004 0.000 0.244 331 S C -2.575 172.025 174.600 -0.000 0.000 1.115 331 S CA 0.401 58.610 58.200 0.016 0.000 0.820 331 S CB 0.777 63.981 63.200 0.008 0.000 0.964 331 S HN 0.483 nan 8.310 nan 0.000 0.508 332 P HA 0.616 nan 4.420 nan 0.000 0.195 332 P C -0.661 176.613 177.300 -0.043 0.000 1.810 332 P CA -0.563 62.523 63.100 -0.023 0.000 1.359 332 P CB 0.968 32.661 31.700 -0.011 0.000 1.492 333 c N 0.625 119.181 118.600 -0.074 0.000 3.082 333 c HA 0.863 5.430 4.570 -0.004 0.000 0.384 333 c C 0.120 174.170 174.090 -0.066 0.000 1.832 333 c CA -1.011 55.271 56.329 -0.079 0.000 1.605 333 c CB 0.772 43.213 42.510 -0.114 0.000 2.303 333 c HN 0.261 nan 8.230 nan 0.000 0.473 334 K N -0.051 120.322 120.400 -0.045 0.000 2.090 334 K HA 0.704 5.021 4.320 -0.004 0.000 0.249 334 K C -1.113 175.462 176.600 -0.042 0.000 0.995 334 K CA -0.620 55.651 56.287 -0.028 0.000 0.914 334 K CB 0.344 32.846 32.500 0.002 0.000 1.057 334 K HN 0.693 nan 8.250 nan 0.000 0.462 335 I N 4.542 125.062 120.570 -0.084 0.000 2.328 335 I HA 0.258 4.425 4.170 -0.004 0.000 0.287 335 I C -1.942 174.104 176.117 -0.119 0.000 1.012 335 I CA -2.376 58.784 61.300 -0.233 0.000 1.195 335 I CB 1.751 39.637 38.000 -0.190 0.000 1.350 335 I HN 0.455 nan 8.210 nan 0.000 0.464 336 P HA -0.047 nan 4.420 nan 0.000 0.237 336 P C -0.375 176.880 177.300 -0.076 0.000 1.701 336 P CA 0.258 63.330 63.100 -0.047 0.000 0.955 336 P CB -0.685 31.009 31.700 -0.010 0.000 1.937 337 F N 1.844 121.708 119.950 -0.142 0.000 2.466 337 F HA 0.183 4.710 4.527 -0.001 0.000 0.363 337 F C 0.603 176.369 175.800 -0.056 0.000 1.109 337 F CA 0.272 58.201 58.000 -0.117 0.000 1.161 337 F CB 0.430 39.352 39.000 -0.130 0.000 1.117 337 F HN 0.056 nan 8.300 nan 0.000 0.539 338 E N 5.537 125.654 120.200 -0.138 0.000 2.392 338 E HA 0.468 4.815 4.350 -0.004 0.000 0.279 338 E C -1.103 175.430 176.600 -0.110 0.000 0.964 338 E CA -0.832 55.591 56.400 0.038 0.000 0.777 338 E CB 2.560 32.280 29.700 0.033 0.000 1.249 338 E HN 0.455 nan 8.360 nan 0.000 0.449 339 I N 2.106 122.701 120.570 0.041 0.000 3.100 339 I HA 0.637 4.805 4.170 -0.004 0.000 0.312 339 I C 0.032 176.192 176.117 0.072 0.000 1.063 339 I CA -0.823 60.501 61.300 0.039 0.000 1.031 339 I CB 1.255 39.328 38.000 0.121 0.000 1.243 339 I HN 0.540 nan 8.210 nan 0.000 0.483 340 M N -0.544 119.111 119.600 0.092 0.000 3.231 340 M HA 0.425 4.902 4.480 -0.004 0.000 0.282 340 M C -2.146 174.190 176.300 0.061 0.000 1.126 340 M CA -0.900 54.451 55.300 0.085 0.000 0.820 340 M CB 1.017 33.666 32.600 0.081 0.000 1.624 340 M HN 0.247 nan 8.290 nan 0.000 0.535 341 D N 0.821 121.212 120.400 -0.014 0.000 2.511 341 D HA 0.493 5.130 4.640 -0.004 0.000 0.276 341 D C 1.274 177.413 176.300 -0.268 0.000 1.220 341 D CA -0.535 53.353 54.000 -0.186 0.000 1.077 341 D CB 0.561 41.273 40.800 -0.147 0.000 1.126 341 D HN 0.656 nan 8.370 nan 0.000 0.583 342 L N -0.838 120.078 121.223 -0.512 0.000 2.357 342 L HA -0.159 4.179 4.340 -0.004 0.000 0.220 342 L C 0.473 177.353 176.870 0.016 0.000 1.123 342 L CA 1.466 56.104 54.840 -0.337 0.000 0.782 342 L CB -0.784 41.109 42.059 -0.277 0.000 0.910 342 L HN 0.305 nan 8.230 nan 0.000 0.442 343 E N -1.061 119.138 120.200 -0.002 0.000 2.476 343 E HA 0.212 4.559 4.350 -0.004 0.000 0.246 343 E C -0.013 176.603 176.600 0.026 0.000 0.872 343 E CA -0.742 55.675 56.400 0.028 0.000 0.867 343 E CB 0.543 30.247 29.700 0.005 0.000 1.533 343 E HN -0.126 nan 8.360 nan 0.000 0.399 344 K N 1.317 121.722 120.400 0.008 0.000 3.233 344 K HA 0.108 4.426 4.320 -0.004 0.000 0.283 344 K C -0.339 176.254 176.600 -0.013 0.000 1.209 344 K CA 0.007 56.294 56.287 -0.001 0.000 1.197 344 K CB -0.124 32.352 32.500 -0.040 0.000 1.431 344 K HN 0.209 nan 8.250 nan 0.000 0.326 345 R N 2.044 122.544 120.500 0.001 0.000 2.485 345 R HA -0.109 4.228 4.340 -0.004 0.000 0.304 345 R C 0.194 176.537 176.300 0.072 0.000 0.934 345 R CA 0.115 56.221 56.100 0.010 0.000 1.102 345 R CB 0.127 30.410 30.300 -0.028 0.000 0.906 345 R HN 0.473 nan 8.270 nan 0.000 0.407 346 H N 1.709 120.773 119.070 -0.010 0.000 2.994 346 H HA -0.100 4.454 4.556 -0.003 0.000 0.374 346 H C 0.313 175.639 175.328 -0.003 0.000 1.305 346 H CA 0.356 56.403 56.048 -0.003 0.000 1.431 346 H CB 0.594 30.355 29.762 -0.002 0.000 1.399 346 H HN 0.261 nan 8.280 nan 0.000 0.609 347 V N 2.843 122.915 119.914 0.262 0.000 2.832 347 V HA -0.165 3.952 4.120 -0.004 0.000 0.299 347 V C 0.549 176.655 176.094 0.019 0.000 1.201 347 V CA 0.987 63.338 62.300 0.086 0.000 1.325 347 V CB 0.031 31.867 31.823 0.023 0.000 0.871 347 V HN 0.506 nan 8.190 nan 0.000 0.509 348 L N 5.663 126.907 121.223 0.036 0.000 2.440 348 L HA 0.752 5.090 4.340 -0.004 0.000 0.261 348 L C -0.281 176.620 176.870 0.051 0.000 1.382 348 L CA 0.936 55.790 54.840 0.025 0.000 0.871 348 L CB 1.061 43.132 42.059 0.020 0.000 1.052 348 L HN 0.802 nan 8.230 nan 0.000 0.509 349 G N 2.043 110.873 108.800 0.049 0.000 2.219 349 G HA2 0.247 4.205 3.960 -0.004 0.000 0.304 349 G HA3 0.247 4.205 3.960 -0.004 0.000 0.304 349 G C -1.881 173.059 174.900 0.066 0.000 1.712 349 G CA -0.993 44.150 45.100 0.072 0.000 0.905 349 G HN 0.342 nan 8.290 nan 0.000 0.706 350 R N 2.139 122.669 120.500 0.050 0.000 2.215 350 R HA 0.463 4.800 4.340 -0.004 0.000 0.336 350 R C -0.222 176.086 176.300 0.013 0.000 0.996 350 R CA -0.869 55.248 56.100 0.028 0.000 0.847 350 R CB 1.032 31.338 30.300 0.011 0.000 1.127 350 R HN 0.506 nan 8.270 nan 0.000 0.465 351 L N 6.376 127.601 121.223 0.004 0.000 2.410 351 L HA 0.215 4.553 4.340 -0.004 0.000 0.273 351 L C -0.050 176.754 176.870 -0.110 0.000 1.144 351 L CA 0.639 55.423 54.840 -0.093 0.000 0.863 351 L CB 0.708 42.699 42.059 -0.113 0.000 1.140 351 L HN 0.712 nan 8.230 nan 0.000 0.463 352 I N 4.575 125.061 120.570 -0.140 0.000 3.731 352 I HA 0.155 4.322 4.170 -0.004 0.000 0.341 352 I C -0.231 175.815 176.117 -0.119 0.000 1.532 352 I CA 0.014 61.256 61.300 -0.097 0.000 1.163 352 I CB -0.456 37.512 38.000 -0.053 0.000 1.339 352 I HN 0.602 nan 8.210 nan 0.000 0.449 353 T N 1.441 115.897 114.554 -0.164 0.000 2.786 353 T HA 0.228 4.575 4.350 -0.004 0.000 0.283 353 T C 1.418 176.053 174.700 -0.109 0.000 0.992 353 T CA -0.538 61.471 62.100 -0.152 0.000 0.954 353 T CB 2.341 71.071 68.868 -0.230 0.000 0.934 353 T HN 0.117 nan 8.240 nan 0.000 0.440 354 V N 1.812 121.681 119.914 -0.075 0.000 2.282 354 V HA -0.178 3.940 4.120 -0.004 0.000 0.241 354 V C 0.891 176.954 176.094 -0.052 0.000 1.005 354 V CA 1.677 63.945 62.300 -0.053 0.000 1.033 354 V CB -0.716 31.083 31.823 -0.040 0.000 0.677 354 V HN 1.037 nan 8.190 nan 0.000 0.494 355 N N 0.326 118.998 118.700 -0.046 0.000 2.725 355 N HA 0.357 5.095 4.740 -0.004 0.000 0.248 355 N C -3.027 172.458 175.510 -0.042 0.000 1.402 355 N CA -1.277 51.751 53.050 -0.038 0.000 0.766 355 N CB 0.695 39.171 38.487 -0.018 0.000 1.223 355 N HN 0.563 nan 8.380 nan 0.000 0.515 356 P HA 0.110 nan 4.420 nan 0.000 0.266 356 P C 0.308 177.583 177.300 -0.041 0.000 1.195 356 P CA -0.060 63.001 63.100 -0.065 0.000 0.768 356 P CB 1.090 32.724 31.700 -0.110 0.000 0.838 357 I N 0.250 120.804 120.570 -0.027 0.000 3.784 357 I HA 0.683 4.850 4.170 -0.004 0.000 0.282 357 I C -0.984 175.132 176.117 -0.001 0.000 1.135 357 I CA -1.319 59.970 61.300 -0.019 0.000 1.237 357 I CB 1.024 39.015 38.000 -0.015 0.000 1.324 357 I HN 0.187 nan 8.210 nan 0.000 0.437 358 V N -1.106 118.807 119.914 -0.001 0.000 3.204 358 V HA 0.561 4.678 4.120 -0.004 0.000 0.298 358 V C 0.022 176.126 176.094 0.017 0.000 1.328 358 V CA -0.077 62.237 62.300 0.023 0.000 1.035 358 V CB 1.429 33.273 31.823 0.036 0.000 1.095 358 V HN 0.980 nan 8.190 nan 0.000 0.442 359 T N -0.369 114.206 114.554 0.035 0.000 3.174 359 T HA 0.326 4.673 4.350 -0.004 0.000 0.252 359 T C 0.235 174.961 174.700 0.043 0.000 0.984 359 T CA 0.363 62.480 62.100 0.029 0.000 1.113 359 T CB 0.666 69.547 68.868 0.022 0.000 1.088 359 T HN 0.692 nan 8.240 nan 0.000 0.442 360 E N 0.096 120.329 120.200 0.056 0.000 2.431 360 E HA 0.425 4.773 4.350 -0.004 0.000 0.268 360 E C 0.112 176.761 176.600 0.081 0.000 0.953 360 E CA -0.491 55.946 56.400 0.061 0.000 0.810 360 E CB 2.122 31.846 29.700 0.039 0.000 1.369 360 E HN -0.068 nan 8.360 nan 0.000 0.440 361 K N 0.276 120.714 120.400 0.063 0.000 2.305 361 K HA -0.063 4.254 4.320 -0.004 0.000 0.199 361 K C 0.159 176.780 176.600 0.035 0.000 1.047 361 K CA 1.242 57.559 56.287 0.051 0.000 0.976 361 K CB 0.168 32.675 32.500 0.011 0.000 0.765 361 K HN 0.283 nan 8.250 nan 0.000 0.474 362 D N 0.030 120.448 120.400 0.029 0.000 2.344 362 D HA 0.050 4.687 4.640 -0.004 0.000 0.242 362 D C -0.465 175.853 176.300 0.030 0.000 1.159 362 D CA 0.019 54.033 54.000 0.023 0.000 0.859 362 D CB 0.637 41.447 40.800 0.015 0.000 0.925 362 D HN -0.132 nan 8.370 nan 0.000 0.510 363 S N 0.215 115.941 115.700 0.044 0.000 2.618 363 S HA 0.645 5.112 4.470 -0.004 0.000 0.277 363 S C -2.656 171.982 174.600 0.063 0.000 1.138 363 S CA -1.172 57.056 58.200 0.046 0.000 0.844 363 S CB 2.296 65.520 63.200 0.041 0.000 1.127 363 S HN 0.036 nan 8.310 nan 0.000 0.474 364 P HA 0.550 nan 4.420 nan 0.000 0.290 364 P C -1.499 175.843 177.300 0.069 0.000 1.283 364 P CA -0.581 62.561 63.100 0.070 0.000 0.869 364 P CB 1.093 32.825 31.700 0.053 0.000 1.100 365 V N 2.537 122.504 119.914 0.089 0.000 2.334 365 V HA 0.269 4.386 4.120 -0.004 0.000 0.281 365 V C 0.614 176.736 176.094 0.046 0.000 1.016 365 V CA -0.623 61.720 62.300 0.072 0.000 0.832 365 V CB 0.267 32.154 31.823 0.106 0.000 0.999 365 V HN 0.563 nan 8.190 nan 0.000 0.439 366 N N 3.124 121.833 118.700 0.015 0.000 2.525 366 N HA 0.640 5.378 4.740 -0.004 0.000 0.271 366 N C -1.051 174.432 175.510 -0.044 0.000 1.194 366 N CA -0.333 52.712 53.050 -0.009 0.000 0.964 366 N CB 0.916 39.393 38.487 -0.017 0.000 1.126 366 N HN 0.514 nan 8.380 nan 0.000 0.452 367 I N 0.776 121.305 120.570 -0.068 0.000 2.752 367 I HA 0.197 4.365 4.170 -0.004 0.000 0.295 367 I C -1.009 175.013 176.117 -0.160 0.000 1.219 367 I CA -0.380 60.826 61.300 -0.156 0.000 1.030 367 I CB 2.258 40.146 38.000 -0.187 0.000 1.259 367 I HN 0.506 nan 8.210 nan 0.000 0.423 368 E N 5.028 125.102 120.200 -0.210 0.000 2.302 368 E HA 0.828 5.175 4.350 -0.004 0.000 0.263 368 E C -1.864 174.617 176.600 -0.197 0.000 0.897 368 E CA -0.574 55.725 56.400 -0.168 0.000 0.809 368 E CB 1.460 31.096 29.700 -0.107 0.000 1.270 368 E HN 0.729 nan 8.360 nan 0.000 0.410 369 A N 3.714 126.423 122.820 -0.185 0.000 2.347 369 A HA 0.632 4.949 4.320 -0.004 0.000 0.301 369 A C -0.891 176.652 177.584 -0.069 0.000 1.163 369 A CA -0.755 51.193 52.037 -0.149 0.000 0.860 369 A CB 1.536 20.457 19.000 -0.131 0.000 1.367 369 A HN 0.699 nan 8.150 nan 0.000 0.461 370 E N 0.901 121.086 120.200 -0.025 0.000 2.155 370 E HA 0.508 4.855 4.350 -0.004 0.000 0.264 370 E C -2.772 173.848 176.600 0.033 0.000 0.886 370 E CA -1.889 54.518 56.400 0.010 0.000 0.752 370 E CB 1.827 31.541 29.700 0.023 0.000 1.133 370 E HN 0.362 nan 8.360 nan 0.000 0.414 371 P HA 0.406 nan 4.420 nan 0.000 0.280 371 P C -2.705 174.687 177.300 0.153 0.000 1.477 371 P CA -1.901 61.256 63.100 0.095 0.000 1.057 371 P CB 1.368 33.119 31.700 0.085 0.000 1.181 372 P HA 0.159 nan 4.420 nan 0.000 0.272 372 P C -0.222 177.157 177.300 0.133 0.000 1.223 372 P CA 0.161 63.316 63.100 0.092 0.000 0.784 372 P CB 0.254 31.944 31.700 -0.016 0.000 0.923 373 F N -0.144 119.822 119.950 0.026 0.000 2.408 373 F HA 0.830 5.354 4.527 -0.005 0.000 0.325 373 F C 0.936 176.724 175.800 -0.020 0.000 1.082 373 F CA -0.045 57.959 58.000 0.006 0.000 1.032 373 F CB 0.657 39.638 39.000 -0.031 0.000 1.259 373 F HN 0.620 nan 8.300 nan 0.000 0.503 374 G N 1.258 110.190 108.800 0.220 0.000 2.113 374 G HA2 0.037 3.994 3.960 -0.004 0.000 0.082 374 G HA3 0.037 3.994 3.960 -0.004 0.000 0.082 374 G C -1.904 173.062 174.900 0.110 0.000 1.155 374 G CA -0.306 44.859 45.100 0.109 0.000 1.241 374 G HN 0.798 nan 8.290 nan 0.000 0.453 375 D N 1.527 122.023 120.400 0.160 0.000 2.193 375 D HA 0.644 5.281 4.640 -0.004 0.000 0.244 375 D C 0.410 176.803 176.300 0.154 0.000 1.064 375 D CA 0.430 54.557 54.000 0.212 0.000 0.845 375 D CB 1.620 42.518 40.800 0.162 0.000 1.148 375 D HN 1.131 nan 8.370 nan 0.000 0.464 376 S N 0.775 116.622 115.700 0.244 0.000 2.615 376 S HA 0.537 5.004 4.470 -0.004 0.000 0.268 376 S C -1.669 173.258 174.600 0.546 0.000 1.146 376 S CA -0.909 57.420 58.200 0.216 0.000 0.818 376 S CB 0.950 64.281 63.200 0.219 0.000 1.111 376 S HN 0.459 nan 8.310 nan 0.000 0.465 377 Y N -0.172 120.209 120.300 0.135 0.000 2.602 377 Y HA 0.685 5.232 4.550 -0.005 0.000 0.342 377 Y C -0.165 175.785 175.900 0.083 0.000 1.029 377 Y CA -1.558 56.611 58.100 0.115 0.000 1.080 377 Y CB 1.626 40.130 38.460 0.072 0.000 1.284 377 Y HN 0.521 nan 8.280 nan 0.000 0.485 378 I N 2.283 122.973 120.570 0.201 0.000 2.846 378 I HA 0.517 4.684 4.170 -0.004 0.000 0.307 378 I C -0.403 175.683 176.117 -0.053 0.000 1.053 378 I CA -0.876 60.444 61.300 0.034 0.000 1.050 378 I CB 2.187 40.194 38.000 0.012 0.000 1.239 378 I HN 0.523 nan 8.210 nan 0.000 0.439 379 I N 4.355 124.798 120.570 -0.211 0.000 3.093 379 I HA 0.509 4.676 4.170 -0.004 0.000 0.308 379 I C -1.380 174.517 176.117 -0.366 0.000 1.303 379 I CA -0.639 60.540 61.300 -0.202 0.000 0.975 379 I CB 3.377 41.309 38.000 -0.113 0.000 1.286 379 I HN 0.329 nan 8.210 nan 0.000 0.459 380 I N 2.065 122.503 120.570 -0.220 0.000 2.741 380 I HA 0.659 4.826 4.170 -0.004 0.000 0.288 380 I C -0.481 175.614 176.117 -0.038 0.000 1.482 380 I CA -0.484 60.676 61.300 -0.233 0.000 1.050 380 I CB 2.028 39.879 38.000 -0.249 0.000 1.388 380 I HN 0.786 nan 8.210 nan 0.000 0.428 381 G N 3.538 112.340 108.800 0.003 0.000 2.742 381 G HA2 0.143 4.101 3.960 -0.004 0.000 0.686 381 G HA3 0.143 4.101 3.960 -0.004 0.000 0.686 381 G C -0.877 174.084 174.900 0.102 0.000 1.220 381 G CA -0.978 44.215 45.100 0.155 0.000 0.783 381 G HN 0.550 nan 8.290 nan 0.000 0.646 382 V N 1.656 121.653 119.914 0.138 0.000 3.432 382 V HA 0.215 4.332 4.120 -0.004 0.000 0.304 382 V C 1.951 178.090 176.094 0.075 0.000 1.107 382 V CA 1.028 63.383 62.300 0.092 0.000 1.153 382 V CB 1.222 33.105 31.823 0.100 0.000 1.072 382 V HN 1.005 nan 8.190 nan 0.000 0.485 383 E N 1.956 122.186 120.200 0.050 0.000 2.038 383 E HA -0.076 4.272 4.350 -0.004 0.000 0.195 383 E C -1.556 175.070 176.600 0.044 0.000 1.000 383 E CA 0.934 57.359 56.400 0.041 0.000 0.803 383 E CB -1.435 28.282 29.700 0.028 0.000 0.750 383 E HN 0.657 nan 8.360 nan 0.000 0.448 384 P HA 0.026 nan 4.420 nan 0.000 0.252 384 P C -0.476 176.848 177.300 0.040 0.000 1.147 384 P CA 1.731 64.849 63.100 0.031 0.000 0.779 384 P CB 0.059 31.775 31.700 0.027 0.000 0.733 385 G N 2.404 111.222 108.800 0.030 0.000 2.623 385 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.281 385 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.281 385 G C -0.261 174.676 174.900 0.061 0.000 1.087 385 G CA -0.751 44.371 45.100 0.037 0.000 1.244 385 G HN 0.637 nan 8.290 nan 0.000 0.544 386 Q N 1.689 121.514 119.800 0.042 0.000 2.293 386 Q HA 0.350 4.688 4.340 -0.004 0.000 0.263 386 Q C 0.016 176.035 176.000 0.031 0.000 1.002 386 Q CA -0.812 55.013 55.803 0.037 0.000 0.910 386 Q CB 1.505 30.257 28.738 0.023 0.000 1.185 386 Q HN 0.366 nan 8.270 nan 0.000 0.401 387 L N 3.368 124.608 121.223 0.028 0.000 2.422 387 L HA 0.244 4.581 4.340 -0.004 0.000 0.256 387 L C 0.093 176.948 176.870 -0.025 0.000 1.202 387 L CA -0.216 54.630 54.840 0.009 0.000 1.119 387 L CB -0.233 41.830 42.059 0.007 0.000 1.383 387 L HN 0.621 nan 8.230 nan 0.000 0.411 388 K N 3.079 123.465 120.400 -0.024 0.000 2.184 388 K HA 0.393 4.710 4.320 -0.004 0.000 0.259 388 K C -0.651 175.895 176.600 -0.090 0.000 1.119 388 K CA 0.086 56.342 56.287 -0.052 0.000 0.991 388 K CB -0.052 32.419 32.500 -0.049 0.000 1.522 388 K HN 0.379 nan 8.250 nan 0.000 0.405 389 L N 2.967 124.146 121.223 -0.074 0.000 2.317 389 L HA 0.436 4.774 4.340 -0.004 0.000 0.281 389 L C 0.293 177.120 176.870 -0.072 0.000 1.024 389 L CA -0.787 54.023 54.840 -0.049 0.000 0.810 389 L CB 1.681 43.752 42.059 0.019 0.000 1.240 389 L HN 0.574 nan 8.230 nan 0.000 0.427 390 N N 1.558 120.208 118.700 -0.083 0.000 2.482 390 N HA 0.449 5.186 4.740 -0.004 0.000 0.279 390 N C -1.514 174.152 175.510 0.260 0.000 1.182 390 N CA -0.632 52.388 53.050 -0.050 0.000 0.969 390 N CB 1.992 40.371 38.487 -0.180 0.000 1.201 390 N HN 0.510 nan 8.380 nan 0.000 0.523 391 W N 2.771 124.156 121.300 0.142 0.000 3.615 391 W HA 0.311 4.967 4.660 -0.006 0.000 0.319 391 W C -2.216 174.456 176.519 0.256 0.000 1.172 391 W CA -0.576 56.869 57.345 0.167 0.000 1.240 391 W CB 0.890 30.429 29.460 0.132 0.000 1.313 391 W HN 0.432 nan 8.180 nan 0.000 0.487 392 F N 5.946 125.401 119.950 -0.825 0.000 2.497 392 F HA 0.718 5.242 4.527 -0.005 0.000 0.331 392 F C -0.778 174.699 175.800 -0.537 0.000 1.060 392 F CA -0.446 57.275 58.000 -0.465 0.000 0.989 392 F CB 1.608 40.402 39.000 -0.343 0.000 1.245 392 F HN 0.289 nan 8.300 nan 0.000 0.486 393 K N 4.107 123.776 120.400 -1.219 0.000 2.572 393 K HA 0.369 4.686 4.320 -0.004 0.000 0.263 393 K C -1.929 174.162 176.600 -0.850 0.000 0.932 393 K CA -0.743 55.110 56.287 -0.723 0.000 0.838 393 K CB 1.988 34.443 32.500 -0.075 0.000 1.366 393 K HN 0.801 nan 8.250 nan 0.000 0.425 394 K N 0.000 120.043 120.400 -0.595 0.000 2.780 394 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 394 K CA 0.000 56.008 56.287 -0.465 0.000 0.838 394 K CB 0.000 32.350 32.500 -0.250 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543