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 3f1i_1_S DATA FIRST_RESID 301 DATA SEQUENCE FIDEDKMDQL LQMLQSTDPS DDQPDLPELL HLEAMCHQMG PLIDEKLEDI DATA SEQUENCE DRKHSELSEL NVKVMEALSL YTKLMNE 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 F HA 0.000 nan 4.527 nan 0.000 0.000 301 F C 0.000 175.798 175.800 -0.003 0.000 0.000 301 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 301 F CB 0.000 38.997 39.000 -0.004 0.000 0.000 302 I N 3.518 124.208 120.570 0.200 0.000 2.581 302 I HA 0.146 4.317 4.170 0.001 0.000 0.285 302 I C -0.737 175.377 176.117 -0.004 0.000 1.129 302 I CA 0.789 62.150 61.300 0.103 0.000 1.397 302 I CB 0.149 38.208 38.000 0.099 0.000 1.399 302 I HN 0.110 nan 8.210 nan 0.000 0.537 303 D N 6.537 126.902 120.400 -0.057 0.000 2.402 303 D HA 0.067 4.707 4.640 0.001 0.000 0.252 303 D C 0.587 176.857 176.300 -0.049 0.000 1.294 303 D CA -0.359 53.597 54.000 -0.073 0.000 0.948 303 D CB 1.202 41.919 40.800 -0.138 0.000 1.202 303 D HN 0.587 nan 8.370 nan 0.000 0.561 304 E N 2.175 122.360 120.200 -0.026 0.000 2.150 304 E HA -0.166 4.184 4.350 0.001 0.000 0.193 304 E C 0.528 177.116 176.600 -0.020 0.000 0.985 304 E CA 0.955 57.345 56.400 -0.017 0.000 0.814 304 E CB 0.425 30.120 29.700 -0.008 0.000 0.752 304 E HN 0.408 nan 8.360 nan 0.000 0.466 305 D N 0.620 121.005 120.400 -0.025 0.000 2.144 305 D HA -0.151 4.489 4.640 0.001 0.000 0.199 305 D C 1.677 177.962 176.300 -0.026 0.000 0.984 305 D CA 1.003 54.989 54.000 -0.022 0.000 0.834 305 D CB -0.050 40.736 40.800 -0.022 0.000 0.955 305 D HN 0.199 nan 8.370 nan 0.000 0.465 306 K N -0.055 120.321 120.400 -0.040 0.000 2.097 306 K HA 0.008 4.329 4.320 0.001 0.000 0.205 306 K C 2.272 178.853 176.600 -0.031 0.000 1.050 306 K CA 0.662 56.923 56.287 -0.043 0.000 0.938 306 K CB -0.043 32.410 32.500 -0.078 0.000 0.718 306 K HN 0.149 nan 8.250 nan 0.000 0.442 307 M N 0.900 120.484 119.600 -0.027 0.000 2.086 307 M HA -0.181 4.299 4.480 0.001 0.000 0.261 307 M C 1.434 177.728 176.300 -0.010 0.000 1.067 307 M CA 1.441 56.733 55.300 -0.014 0.000 1.116 307 M CB -0.309 32.286 32.600 -0.008 0.000 1.348 307 M HN 0.036 nan 8.290 nan 0.000 0.407 308 D N 0.200 120.594 120.400 -0.010 0.000 2.123 308 D HA -0.202 4.438 4.640 0.001 0.000 0.196 308 D C 1.929 178.224 176.300 -0.007 0.000 0.992 308 D CA 1.279 55.274 54.000 -0.008 0.000 0.833 308 D CB -0.393 40.402 40.800 -0.008 0.000 0.954 308 D HN 0.479 nan 8.370 nan 0.000 0.455 309 Q N -0.132 119.663 119.800 -0.008 0.000 2.046 309 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 309 Q C 2.220 178.218 176.000 -0.003 0.000 0.975 309 Q CA 0.726 56.526 55.803 -0.006 0.000 0.836 309 Q CB -0.127 28.607 28.738 -0.006 0.000 0.896 309 Q HN 0.166 nan 8.270 nan 0.000 0.428 310 L N 0.776 121.996 121.223 -0.005 0.000 1.989 310 L HA -0.176 4.164 4.340 0.001 0.000 0.211 310 L C 2.226 179.094 176.870 -0.004 0.000 1.071 310 L CA 1.606 56.443 54.840 -0.004 0.000 0.749 310 L CB -0.913 41.141 42.059 -0.007 0.000 0.890 310 L HN 0.405 nan 8.230 nan 0.000 0.431 311 L N -0.062 121.158 121.223 -0.005 0.000 2.042 311 L HA -0.243 4.097 4.340 0.001 0.000 0.210 311 L C 2.579 179.447 176.870 -0.004 0.000 1.076 311 L CA 2.308 57.145 54.840 -0.005 0.000 0.749 311 L CB -0.877 41.180 42.059 -0.004 0.000 0.893 311 L HN 0.714 nan 8.230 nan 0.000 0.432 312 Q N -0.905 118.893 119.800 -0.003 0.000 2.167 312 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 312 Q C 1.960 177.959 176.000 -0.002 0.000 0.970 312 Q CA 2.202 58.004 55.803 -0.003 0.000 0.855 312 Q CB -0.724 28.012 28.738 -0.003 0.000 0.911 312 Q HN 0.561 nan 8.270 nan 0.000 0.438 313 M N -0.274 119.325 119.600 -0.002 0.000 2.086 313 M HA -0.084 4.397 4.480 0.001 0.000 0.261 313 M C 2.010 178.309 176.300 -0.001 0.000 1.067 313 M CA 1.522 56.822 55.300 -0.000 0.000 1.116 313 M CB -0.240 32.362 32.600 0.002 0.000 1.348 313 M HN 0.257 nan 8.290 nan 0.000 0.407 314 L N -0.477 120.744 121.223 -0.003 0.000 2.005 314 L HA -0.235 4.106 4.340 0.001 0.000 0.207 314 L C 2.564 179.431 176.870 -0.005 0.000 1.072 314 L CA 1.451 56.288 54.840 -0.005 0.000 0.744 314 L CB -0.735 41.320 42.059 -0.008 0.000 0.895 314 L HN 0.337 nan 8.230 nan 0.000 0.433 315 Q N -0.202 119.595 119.800 -0.004 0.000 2.112 315 Q HA -0.217 4.123 4.340 0.001 0.000 0.206 315 Q C 2.197 178.195 176.000 -0.003 0.000 0.987 315 Q CA 2.071 57.872 55.803 -0.004 0.000 0.858 315 Q CB -0.188 28.548 28.738 -0.003 0.000 0.905 315 Q HN 0.606 nan 8.270 nan 0.000 0.420 316 S N -0.785 114.914 115.700 -0.003 0.000 2.603 316 S HA 0.040 4.510 4.470 0.001 0.000 0.220 316 S C 0.579 175.178 174.600 -0.002 0.000 0.967 316 S CA -0.223 57.976 58.200 -0.002 0.000 0.920 316 S CB 0.176 63.375 63.200 -0.002 0.000 0.773 316 S HN 0.015 nan 8.310 nan 0.000 0.529 317 T N 3.670 118.222 114.554 -0.002 0.000 2.794 317 T HA 0.214 4.564 4.350 0.001 0.000 0.296 317 T C -0.500 174.198 174.700 -0.002 0.000 0.949 317 T CA -0.312 61.787 62.100 -0.002 0.000 1.101 317 T CB 0.905 69.772 68.868 -0.002 0.000 0.905 317 T HN 0.275 nan 8.240 nan 0.000 0.516 318 D N 4.729 125.128 120.400 -0.002 0.000 2.346 318 D HA 0.131 4.771 4.640 0.001 0.000 0.260 318 D C -1.192 175.107 176.300 -0.002 0.000 1.252 318 D CA -2.202 51.797 54.000 -0.002 0.000 0.895 318 D CB 1.215 42.014 40.800 -0.002 0.000 1.097 318 D HN 0.149 nan 8.370 nan 0.000 0.489 319 P HA -0.046 nan 4.420 nan 0.000 0.226 319 P C 0.580 177.878 177.300 -0.002 0.000 1.153 319 P CA 0.529 63.628 63.100 -0.003 0.000 0.777 319 P CB 0.317 32.015 31.700 -0.003 0.000 0.794 320 S N 0.161 115.860 115.700 -0.002 0.000 2.575 320 S HA -0.033 4.437 4.470 0.001 0.000 0.215 320 S C 1.191 175.790 174.600 -0.001 0.000 0.966 320 S CA 0.474 58.673 58.200 -0.002 0.000 0.911 320 S CB -0.547 62.652 63.200 -0.001 0.000 0.780 320 S HN 0.328 nan 8.310 nan 0.000 0.514 321 D N 1.316 121.715 120.400 -0.001 0.000 2.363 321 D HA -0.074 4.567 4.640 0.001 0.000 0.220 321 D C -0.144 176.156 176.300 -0.001 0.000 0.994 321 D CA 0.274 54.274 54.000 -0.001 0.000 0.890 321 D CB -0.576 40.224 40.800 -0.001 0.000 0.906 321 D HN 0.063 nan 8.370 nan 0.000 0.530 322 D N -0.021 120.379 120.400 -0.001 0.000 2.837 322 D HA -0.161 4.479 4.640 0.001 0.000 0.230 322 D C -0.590 175.710 176.300 -0.000 0.000 1.152 322 D CA 0.754 54.753 54.000 -0.001 0.000 0.736 322 D CB -1.123 39.677 40.800 -0.000 0.000 1.084 322 D HN 0.453 nan 8.370 nan 0.000 0.429 323 Q N 0.151 119.951 119.800 -0.000 0.000 2.282 323 Q HA 0.471 4.812 4.340 0.001 0.000 0.260 323 Q C -1.788 174.213 176.000 0.001 0.000 0.964 323 Q CA -1.330 54.473 55.803 0.000 0.000 0.880 323 Q CB 1.898 30.636 28.738 0.000 0.000 1.286 323 Q HN 0.098 nan 8.270 nan 0.000 0.445 324 P HA 0.159 nan 4.420 nan 0.000 0.275 324 P C -0.593 176.709 177.300 0.003 0.000 1.266 324 P CA -0.369 62.733 63.100 0.002 0.000 0.793 324 P CB 0.706 32.408 31.700 0.003 0.000 1.074 325 D N 0.059 120.462 120.400 0.005 0.000 2.341 325 D HA 0.145 4.785 4.640 0.001 0.000 0.245 325 D C 0.233 176.539 176.300 0.010 0.000 1.106 325 D CA -0.209 53.795 54.000 0.006 0.000 0.905 325 D CB 0.478 41.282 40.800 0.007 0.000 1.202 325 D HN 0.092 nan 8.370 nan 0.000 0.426 326 L N 3.408 124.637 121.223 0.010 0.000 2.485 326 L HA 0.032 4.373 4.340 0.001 0.000 0.275 326 L C -1.036 175.847 176.870 0.021 0.000 1.207 326 L CA -0.917 53.930 54.840 0.012 0.000 0.855 326 L CB -0.266 41.800 42.059 0.011 0.000 1.114 326 L HN 0.193 nan 8.230 nan 0.000 0.485 327 P HA -0.212 nan 4.420 nan 0.000 0.217 327 P C 1.460 178.790 177.300 0.050 0.000 1.151 327 P CA 1.179 64.296 63.100 0.028 0.000 0.849 327 P CB 0.312 32.017 31.700 0.008 0.000 0.787 328 E N -0.850 119.371 120.200 0.034 0.000 2.085 328 E HA -0.208 4.143 4.350 0.001 0.000 0.194 328 E C 1.835 178.482 176.600 0.079 0.000 0.994 328 E CA 0.814 57.244 56.400 0.050 0.000 0.801 328 E CB -0.519 29.195 29.700 0.022 0.000 0.743 328 E HN 0.010 nan 8.360 nan 0.000 0.453 329 L N 0.893 122.146 121.223 0.050 0.000 2.005 329 L HA -0.130 4.211 4.340 0.001 0.000 0.207 329 L C 2.179 179.075 176.870 0.044 0.000 1.072 329 L CA 1.598 56.460 54.840 0.038 0.000 0.744 329 L CB -0.619 41.452 42.059 0.020 0.000 0.895 329 L HN 0.241 nan 8.230 nan 0.000 0.433 330 L N -1.041 120.213 121.223 0.052 0.000 2.127 330 L HA -0.261 4.080 4.340 0.001 0.000 0.211 330 L C 2.603 179.517 176.870 0.072 0.000 1.089 330 L CA 1.566 56.436 54.840 0.050 0.000 0.757 330 L CB -0.737 41.352 42.059 0.050 0.000 0.899 330 L HN 0.488 nan 8.230 nan 0.000 0.434 331 H N 0.073 119.151 119.070 0.012 0.000 2.333 331 H HA -0.108 4.449 4.556 0.002 0.000 0.302 331 H C 2.241 177.579 175.328 0.016 0.000 1.075 331 H CA 1.459 57.518 56.048 0.017 0.000 1.348 331 H CB 0.021 29.789 29.762 0.011 0.000 1.393 331 H HN 0.105 nan 8.280 nan 0.000 0.509 332 L N 0.298 121.530 121.223 0.014 0.000 2.042 332 L HA -0.194 4.146 4.340 0.001 0.000 0.210 332 L C 2.627 179.461 176.870 -0.060 0.000 1.076 332 L CA 1.891 56.704 54.840 -0.045 0.000 0.749 332 L CB -0.426 41.639 42.059 0.010 0.000 0.893 332 L HN 0.497 nan 8.230 nan 0.000 0.432 333 E N -0.037 120.147 120.200 -0.028 0.000 2.058 333 E HA -0.276 4.075 4.350 0.001 0.000 0.194 333 E C 2.189 178.790 176.600 0.002 0.000 0.997 333 E CA 1.314 57.704 56.400 -0.018 0.000 0.801 333 E CB -0.045 29.644 29.700 -0.018 0.000 0.746 333 E HN 0.489 nan 8.360 nan 0.000 0.450 334 A N 0.780 123.593 122.820 -0.012 0.000 1.933 334 A HA -0.181 4.139 4.320 0.001 0.000 0.218 334 A C 2.194 179.802 177.584 0.039 0.000 1.175 334 A CA 1.585 53.641 52.037 0.031 0.000 0.628 334 A CB -0.442 18.560 19.000 0.003 0.000 0.814 334 A HN 0.290 nan 8.150 nan 0.000 0.444 335 M N -1.043 118.515 119.600 -0.069 0.000 2.099 335 M HA -0.173 4.307 4.480 0.001 0.000 0.262 335 M C 2.377 178.721 176.300 0.073 0.000 1.067 335 M CA 1.382 56.669 55.300 -0.021 0.000 1.124 335 M CB -0.803 31.666 32.600 -0.218 0.000 1.353 335 M HN 0.535 nan 8.290 nan 0.000 0.410 336 C N -0.819 118.501 119.300 0.034 0.000 2.435 336 C HA -0.140 4.320 4.460 0.001 0.000 0.279 336 C C 2.675 177.752 174.990 0.146 0.000 1.321 336 C CA 0.822 59.880 59.018 0.066 0.000 1.752 336 C CB -1.490 26.268 27.740 0.029 0.000 1.959 336 C HN 0.530 nan 8.230 nan 0.000 0.500 337 H N 1.007 120.094 119.070 0.027 0.000 2.387 337 H HA -0.101 4.454 4.556 -0.002 0.000 0.299 337 H C 2.307 177.662 175.328 0.044 0.000 1.090 337 H CA 1.592 57.656 56.048 0.027 0.000 1.332 337 H CB -0.245 29.525 29.762 0.013 0.000 1.386 337 H HN 0.399 nan 8.280 nan 0.000 0.516 338 Q N -0.352 119.495 119.800 0.078 0.000 2.224 338 Q HA -0.095 4.245 4.340 0.001 0.000 0.203 338 Q C 2.391 178.430 176.000 0.064 0.000 0.970 338 Q CA 1.045 56.854 55.803 0.009 0.000 0.865 338 Q CB -0.120 28.653 28.738 0.058 0.000 0.922 338 Q HN 0.595 nan 8.270 nan 0.000 0.445 339 M N -0.655 119.059 119.600 0.189 0.000 2.279 339 M HA -0.104 4.377 4.480 0.001 0.000 0.264 339 M C 2.063 178.406 176.300 0.070 0.000 1.062 339 M CA 1.387 56.791 55.300 0.174 0.000 1.099 339 M CB -0.512 32.185 32.600 0.161 0.000 1.394 339 M HN 0.212 nan 8.290 nan 0.000 0.426 340 G N 1.458 110.282 108.800 0.041 0.000 2.480 340 G HA2 -0.177 3.783 3.960 0.001 0.000 0.216 340 G HA3 -0.177 3.783 3.960 0.001 0.000 0.216 340 G C -1.001 173.894 174.900 -0.009 0.000 1.200 340 G CA 0.586 45.699 45.100 0.022 0.000 0.782 340 G HN 0.328 nan 8.290 nan 0.000 0.554 341 P HA -0.066 nan 4.420 nan 0.000 0.217 341 P C 1.948 179.226 177.300 -0.037 0.000 1.148 341 P CA 0.808 63.877 63.100 -0.052 0.000 0.828 341 P CB -0.118 31.529 31.700 -0.087 0.000 0.783 342 L N -1.814 119.391 121.223 -0.030 0.000 2.109 342 L HA -0.091 4.249 4.340 0.001 0.000 0.207 342 L C 2.414 179.285 176.870 0.002 0.000 1.086 342 L CA 1.110 55.938 54.840 -0.019 0.000 0.760 342 L CB -0.685 41.368 42.059 -0.009 0.000 0.910 342 L HN -0.085 nan 8.230 nan 0.000 0.437 343 I N -0.129 120.449 120.570 0.014 0.000 2.252 343 I HA -0.247 3.923 4.170 0.001 0.000 0.245 343 I C 2.011 178.132 176.117 0.007 0.000 1.102 343 I CA 1.036 62.346 61.300 0.016 0.000 1.385 343 I CB -0.363 37.651 38.000 0.023 0.000 1.064 343 I HN 0.232 nan 8.210 nan 0.000 0.414 344 D N 0.683 121.083 120.400 0.001 0.000 2.149 344 D HA -0.247 4.393 4.640 0.001 0.000 0.198 344 D C 1.961 178.258 176.300 -0.005 0.000 0.990 344 D CA 1.245 55.243 54.000 -0.003 0.000 0.839 344 D CB -0.290 40.506 40.800 -0.007 0.000 0.948 344 D HN 0.446 nan 8.370 nan 0.000 0.460 345 E N 0.754 120.948 120.200 -0.009 0.000 2.077 345 E HA -0.203 4.148 4.350 0.001 0.000 0.193 345 E C 1.733 178.331 176.600 -0.003 0.000 0.989 345 E CA 0.985 57.379 56.400 -0.010 0.000 0.800 345 E CB 0.229 29.919 29.700 -0.017 0.000 0.746 345 E HN 0.005 nan 8.360 nan 0.000 0.452 346 K N 0.449 120.849 120.400 0.001 0.000 2.026 346 K HA -0.141 4.179 4.320 0.001 0.000 0.208 346 K C 2.360 178.964 176.600 0.006 0.000 1.048 346 K CA 1.015 57.305 56.287 0.006 0.000 0.929 346 K CB -0.458 32.048 32.500 0.010 0.000 0.713 346 K HN 0.292 nan 8.250 nan 0.000 0.439 347 L N 1.159 122.384 121.223 0.003 0.000 2.046 347 L HA -0.202 4.138 4.340 0.001 0.000 0.208 347 L C 2.748 179.619 176.870 0.002 0.000 1.077 347 L CA 1.398 56.238 54.840 0.000 0.000 0.747 347 L CB -0.505 41.552 42.059 -0.004 0.000 0.896 347 L HN 0.344 nan 8.230 nan 0.000 0.432 348 E N 0.467 120.668 120.200 0.001 0.000 2.065 348 E HA -0.307 4.043 4.350 0.001 0.000 0.201 348 E C 1.593 178.199 176.600 0.009 0.000 1.016 348 E CA 2.051 58.453 56.400 0.003 0.000 0.818 348 E CB -0.124 29.576 29.700 -0.001 0.000 0.749 348 E HN 0.461 nan 8.360 nan 0.000 0.453 349 D N 0.578 120.984 120.400 0.009 0.000 2.084 349 D HA -0.163 4.477 4.640 0.001 0.000 0.194 349 D C 2.264 178.578 176.300 0.023 0.000 0.990 349 D CA 1.499 55.507 54.000 0.013 0.000 0.826 349 D CB -0.307 40.499 40.800 0.011 0.000 0.971 349 D HN 0.354 nan 8.370 nan 0.000 0.453 350 I N 1.551 122.136 120.570 0.025 0.000 2.208 350 I HA -0.261 3.910 4.170 0.001 0.000 0.245 350 I C 1.968 178.121 176.117 0.060 0.000 1.097 350 I CA 1.121 62.444 61.300 0.040 0.000 1.363 350 I CB -0.172 37.843 38.000 0.026 0.000 1.051 350 I HN -0.108 nan 8.210 nan 0.000 0.413 351 D N 0.352 120.773 120.400 0.035 0.000 2.117 351 D HA -0.195 4.445 4.640 0.001 0.000 0.197 351 D C 2.185 178.523 176.300 0.063 0.000 0.987 351 D CA 1.060 55.084 54.000 0.039 0.000 0.829 351 D CB -0.359 40.447 40.800 0.011 0.000 0.961 351 D HN 0.268 nan 8.370 nan 0.000 0.460 352 R N 1.012 121.538 120.500 0.043 0.000 2.083 352 R HA -0.149 4.191 4.340 0.001 0.000 0.237 352 R C 2.053 178.380 176.300 0.044 0.000 1.137 352 R CA 1.464 57.586 56.100 0.037 0.000 0.951 352 R CB 0.076 30.389 30.300 0.022 0.000 0.851 352 R HN 0.040 nan 8.270 nan 0.000 0.434 353 K N -0.929 119.500 120.400 0.048 0.000 2.097 353 K HA -0.181 4.139 4.320 0.001 0.000 0.206 353 K C 2.244 178.870 176.600 0.042 0.000 1.049 353 K CA 1.450 57.759 56.287 0.037 0.000 0.933 353 K CB -0.339 32.182 32.500 0.035 0.000 0.717 353 K HN 0.319 nan 8.250 nan 0.000 0.442 354 H N 0.433 119.503 119.070 -0.000 0.000 2.353 354 H HA -0.095 4.463 4.556 0.003 0.000 0.300 354 H C 2.121 177.449 175.328 -0.000 0.000 1.090 354 H CA 1.973 58.021 56.048 0.000 0.000 1.327 354 H CB 0.118 29.880 29.762 0.001 0.000 1.383 354 H HN 0.246 nan 8.280 nan 0.000 0.508 355 S N 0.209 115.985 115.700 0.127 0.000 2.368 355 S HA -0.156 4.315 4.470 0.001 0.000 0.225 355 S C 1.962 176.567 174.600 0.008 0.000 1.030 355 S CA 1.466 59.708 58.200 0.069 0.000 0.999 355 S CB -0.292 62.944 63.200 0.061 0.000 0.844 355 S HN 0.518 nan 8.310 nan 0.000 0.459 356 E N 0.746 120.945 120.200 -0.001 0.000 2.051 356 E HA -0.047 4.303 4.350 0.001 0.000 0.192 356 E C 2.045 178.619 176.600 -0.044 0.000 0.991 356 E CA 1.357 57.747 56.400 -0.017 0.000 0.799 356 E CB -0.292 29.401 29.700 -0.011 0.000 0.748 356 E HN 0.375 nan 8.360 nan 0.000 0.449 357 L N 0.358 121.534 121.223 -0.079 0.000 2.156 357 L HA -0.122 4.219 4.340 0.001 0.000 0.208 357 L C 2.402 179.193 176.870 -0.132 0.000 1.095 357 L CA 1.277 56.050 54.840 -0.111 0.000 0.770 357 L CB -0.423 41.545 42.059 -0.152 0.000 0.914 357 L HN 0.041 nan 8.230 nan 0.000 0.439 358 S N -0.874 114.730 115.700 -0.161 0.000 2.387 358 S HA -0.190 4.281 4.470 0.001 0.000 0.226 358 S C 2.028 176.599 174.600 -0.048 0.000 1.026 358 S CA 1.181 59.309 58.200 -0.120 0.000 0.972 358 S CB -0.094 63.052 63.200 -0.090 0.000 0.814 358 S HN 0.449 nan 8.310 nan 0.000 0.477 359 E N 0.953 121.134 120.200 -0.032 0.000 2.110 359 E HA -0.088 4.262 4.350 0.001 0.000 0.193 359 E C 1.853 178.441 176.600 -0.021 0.000 0.988 359 E CA 0.982 57.372 56.400 -0.016 0.000 0.804 359 E CB -0.590 29.105 29.700 -0.008 0.000 0.745 359 E HN 0.461 nan 8.360 nan 0.000 0.458 360 L N 0.876 122.081 121.223 -0.030 0.000 2.046 360 L HA -0.103 4.237 4.340 0.001 0.000 0.208 360 L C 1.936 178.789 176.870 -0.029 0.000 1.077 360 L CA 2.035 56.858 54.840 -0.029 0.000 0.747 360 L CB -1.061 40.977 42.059 -0.034 0.000 0.896 360 L HN 0.179 nan 8.230 nan 0.000 0.432 361 N N -0.781 117.896 118.700 -0.039 0.000 2.120 361 N HA -0.175 4.565 4.740 0.001 0.000 0.188 361 N C 1.797 177.295 175.510 -0.019 0.000 1.024 361 N CA 1.731 54.761 53.050 -0.033 0.000 0.852 361 N CB -0.266 38.196 38.487 -0.043 0.000 1.003 361 N HN 0.240 nan 8.380 nan 0.000 0.424 362 V N 1.149 121.054 119.914 -0.015 0.000 2.282 362 V HA -0.243 3.878 4.120 0.001 0.000 0.249 362 V C 2.389 178.481 176.094 -0.004 0.000 1.057 362 V CA 1.566 63.863 62.300 -0.006 0.000 1.032 362 V CB -0.449 31.373 31.823 -0.001 0.000 0.645 362 V HN 0.344 nan 8.190 nan 0.000 0.447 363 K N -0.195 120.200 120.400 -0.007 0.000 2.057 363 K HA -0.088 4.233 4.320 0.001 0.000 0.207 363 K C 2.138 178.735 176.600 -0.005 0.000 1.049 363 K CA 1.126 57.411 56.287 -0.004 0.000 0.931 363 K CB -0.736 31.760 32.500 -0.007 0.000 0.714 363 K HN 0.420 nan 8.250 nan 0.000 0.440 364 V N 2.019 121.926 119.914 -0.011 0.000 2.233 364 V HA -0.287 3.833 4.120 0.001 0.000 0.247 364 V C 2.519 178.608 176.094 -0.008 0.000 1.050 364 V CA 1.870 64.162 62.300 -0.014 0.000 1.010 364 V CB -0.461 31.350 31.823 -0.021 0.000 0.637 364 V HN 0.288 nan 8.190 nan 0.000 0.444 365 M N -0.605 118.992 119.600 -0.005 0.000 2.082 365 M HA -0.249 4.232 4.480 0.001 0.000 0.258 365 M C 2.200 178.507 176.300 0.012 0.000 1.069 365 M CA 2.037 57.338 55.300 0.002 0.000 1.102 365 M CB -0.636 31.965 32.600 0.003 0.000 1.336 365 M HN 0.403 nan 8.290 nan 0.000 0.404 366 E N 0.210 120.417 120.200 0.011 0.000 2.150 366 E HA -0.123 4.227 4.350 0.001 0.000 0.193 366 E C 2.103 178.719 176.600 0.027 0.000 0.985 366 E CA 1.093 57.503 56.400 0.017 0.000 0.814 366 E CB -0.128 29.579 29.700 0.013 0.000 0.752 366 E HN 0.524 nan 8.360 nan 0.000 0.466 367 A N 1.171 124.004 122.820 0.022 0.000 1.930 367 A HA -0.105 4.216 4.320 0.001 0.000 0.217 367 A C 2.160 179.778 177.584 0.057 0.000 1.175 367 A CA 0.848 52.904 52.037 0.033 0.000 0.627 367 A CB -0.432 18.576 19.000 0.012 0.000 0.815 367 A HN 0.113 nan 8.150 nan 0.000 0.443 368 L N -0.611 120.635 121.223 0.038 0.000 2.156 368 L HA -0.096 4.244 4.340 0.001 0.000 0.208 368 L C 2.752 179.685 176.870 0.106 0.000 1.095 368 L CA 1.164 56.035 54.840 0.052 0.000 0.770 368 L CB -0.408 41.656 42.059 0.007 0.000 0.914 368 L HN 0.296 nan 8.230 nan 0.000 0.439 369 S N 0.364 116.106 115.700 0.070 0.000 2.368 369 S HA -0.178 4.292 4.470 0.001 0.000 0.225 369 S C 1.860 176.502 174.600 0.070 0.000 1.030 369 S CA 1.253 59.491 58.200 0.064 0.000 0.999 369 S CB -0.310 62.913 63.200 0.038 0.000 0.844 369 S HN 0.253 nan 8.310 nan 0.000 0.459 370 L N 0.813 122.081 121.223 0.074 0.000 2.046 370 L HA -0.067 4.274 4.340 0.001 0.000 0.208 370 L C 1.991 178.910 176.870 0.081 0.000 1.077 370 L CA 1.726 56.603 54.840 0.062 0.000 0.747 370 L CB -0.953 41.140 42.059 0.058 0.000 0.896 370 L HN 0.351 nan 8.230 nan 0.000 0.432 371 Y N 0.397 120.696 120.300 -0.001 0.000 2.053 371 Y HA -0.337 4.214 4.550 0.000 0.000 0.277 371 Y C 2.465 178.364 175.900 -0.001 0.000 1.159 371 Y CA 2.774 60.873 58.100 -0.001 0.000 1.125 371 Y CB -0.903 37.556 38.460 -0.002 0.000 0.969 371 Y HN 0.281 nan 8.280 nan 0.000 0.492 372 T N 0.510 115.121 114.554 0.094 0.000 2.665 372 T HA -0.244 4.107 4.350 0.001 0.000 0.268 372 T C 1.751 176.406 174.700 -0.074 0.000 1.035 372 T CA 2.094 64.188 62.100 -0.009 0.000 1.151 372 T CB -0.315 68.593 68.868 0.067 0.000 0.862 372 T HN 0.309 nan 8.240 nan 0.000 0.438 373 K N 0.687 121.066 120.400 -0.035 0.000 2.063 373 K HA 0.034 4.355 4.320 0.001 0.000 0.208 373 K C 2.278 178.835 176.600 -0.071 0.000 1.048 373 K CA 1.065 57.329 56.287 -0.039 0.000 0.928 373 K CB -0.371 32.121 32.500 -0.014 0.000 0.713 373 K HN 0.278 nan 8.250 nan 0.000 0.442 374 L N 0.242 121.406 121.223 -0.099 0.000 2.093 374 L HA -0.135 4.205 4.340 0.001 0.000 0.208 374 L C 2.426 179.199 176.870 -0.162 0.000 1.085 374 L CA 0.585 55.357 54.840 -0.113 0.000 0.755 374 L CB -0.262 41.734 42.059 -0.106 0.000 0.904 374 L HN 0.251 nan 8.230 nan 0.000 0.435 375 M N -0.569 118.874 119.600 -0.262 0.000 2.159 375 M HA -0.172 4.308 4.480 0.001 0.000 0.263 375 M C 1.709 177.924 176.300 -0.142 0.000 1.063 375 M CA 1.390 56.531 55.300 -0.265 0.000 1.110 375 M CB -1.273 31.082 32.600 -0.408 0.000 1.374 375 M HN 0.193 nan 8.290 nan 0.000 0.411 376 N N 1.192 119.828 118.700 -0.106 0.000 2.383 376 N HA 0.016 4.756 4.740 0.001 0.000 0.192 376 N C 0.049 175.528 175.510 -0.051 0.000 1.141 376 N CA 0.155 53.166 53.050 -0.064 0.000 0.851 376 N CB 0.287 38.747 38.487 -0.045 0.000 0.976 376 N HN 0.405 nan 8.380 nan 0.000 0.465 377 E N 0.000 120.165 120.200 -0.058 0.000 0.000 377 E HA 0.000 4.350 4.350 0.001 0.000 0.000 377 E CA 0.000 56.375 56.400 -0.042 0.000 0.000 377 E CB 0.000 29.675 29.700 -0.041 0.000 0.000 377 E HN 0.000 nan 8.360 nan 0.000 0.000