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 1cmx_1_B DATA FIRST_RESID 301 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 M HA 0.000 nan 4.480 nan 0.000 0.000 301 M C 0.000 176.230 176.300 -0.116 0.000 0.000 301 M CA 0.000 55.255 55.300 -0.074 0.000 0.000 301 M CB 0.000 32.559 32.600 -0.068 0.000 0.000 302 Q N 2.495 122.206 119.800 -0.148 0.000 2.230 302 Q HA 0.893 5.233 4.340 0.000 0.000 0.253 302 Q C -1.274 174.485 176.000 -0.402 0.000 0.919 302 Q CA -0.792 54.852 55.803 -0.265 0.000 0.908 302 Q CB 1.726 30.310 28.738 -0.256 0.000 1.245 302 Q HN 0.701 nan 8.270 nan 0.000 0.437 303 I N -1.311 118.921 120.570 -0.564 0.000 3.102 303 I HA 0.584 4.754 4.170 0.000 0.000 0.310 303 I C -1.523 174.097 176.117 -0.827 0.000 1.246 303 I CA -1.210 59.731 61.300 -0.598 0.000 0.979 303 I CB 1.870 39.707 38.000 -0.271 0.000 1.267 303 I HN 0.465 nan 8.210 nan 0.000 0.451 304 F N 2.292 122.225 119.950 -0.029 0.000 2.522 304 F HA 0.738 5.265 4.527 -0.000 0.000 0.324 304 F C -0.284 175.480 175.800 -0.059 0.000 1.077 304 F CA -1.105 56.873 58.000 -0.036 0.000 0.944 304 F CB 2.241 41.222 39.000 -0.033 0.000 1.175 304 F HN 0.104 nan 8.300 nan 0.000 0.468 305 V N 2.463 122.441 119.914 0.106 0.000 2.407 305 V HA 0.380 4.500 4.120 0.000 0.000 0.291 305 V C -0.577 175.535 176.094 0.030 0.000 1.018 305 V CA -0.907 61.407 62.300 0.024 0.000 0.842 305 V CB 1.597 33.425 31.823 0.007 0.000 0.996 305 V HN 0.574 nan 8.190 nan 0.000 0.426 306 K N 3.848 124.231 120.400 -0.029 0.000 2.211 306 K HA 0.582 4.902 4.320 0.000 0.000 0.275 306 K C 0.335 176.975 176.600 0.066 0.000 1.024 306 K CA -0.128 56.168 56.287 0.015 0.000 0.887 306 K CB 1.280 33.777 32.500 -0.006 0.000 1.084 306 K HN 0.865 nan 8.250 nan 0.000 0.463 307 T N 1.432 116.024 114.554 0.062 0.000 2.824 307 T HA 0.142 4.492 4.350 0.000 0.000 0.277 307 T C 1.029 175.770 174.700 0.068 0.000 0.975 307 T CA -0.618 61.519 62.100 0.061 0.000 0.966 307 T CB 0.617 69.509 68.868 0.041 0.000 1.054 307 T HN 0.500 nan 8.240 nan 0.000 0.533 308 L N 1.085 122.339 121.223 0.051 0.000 2.093 308 L HA 0.084 4.424 4.340 0.000 0.000 0.208 308 L C 2.436 179.323 176.870 0.029 0.000 1.085 308 L CA 2.485 57.348 54.840 0.038 0.000 0.755 308 L CB -1.275 40.798 42.059 0.025 0.000 0.904 308 L HN 1.020 nan 8.230 nan 0.000 0.435 309 T N -3.298 111.271 114.554 0.025 0.000 3.284 309 T HA 0.347 4.697 4.350 0.000 0.000 0.252 309 T C 1.386 176.097 174.700 0.019 0.000 1.144 309 T CA 0.315 62.426 62.100 0.019 0.000 1.021 309 T CB -0.595 68.283 68.868 0.016 0.000 0.984 309 T HN 0.696 nan 8.240 nan 0.000 0.545 310 G N 1.114 109.929 108.800 0.025 0.000 2.195 310 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 310 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 310 G C 0.004 174.915 174.900 0.019 0.000 0.984 310 G CA 0.142 45.255 45.100 0.021 0.000 0.633 310 G HN 0.842 nan 8.290 nan 0.000 0.525 311 K N 1.232 121.646 120.400 0.023 0.000 2.350 311 K HA 0.493 4.813 4.320 0.000 0.000 0.279 311 K C -0.348 176.270 176.600 0.030 0.000 1.027 311 K CA 0.392 56.693 56.287 0.023 0.000 0.969 311 K CB 0.327 32.841 32.500 0.024 0.000 0.954 311 K HN 0.068 nan 8.250 nan 0.000 0.474 312 T N 4.982 119.555 114.554 0.031 0.000 2.797 312 T HA 0.453 4.803 4.350 0.000 0.000 0.279 312 T C -0.343 174.407 174.700 0.083 0.000 0.991 312 T CA -0.592 61.538 62.100 0.051 0.000 0.979 312 T CB 0.566 69.445 68.868 0.018 0.000 0.943 312 T HN 0.445 nan 8.240 nan 0.000 0.444 313 I N 2.419 123.054 120.570 0.108 0.000 2.433 313 I HA 0.370 4.540 4.170 0.000 0.000 0.292 313 I C 0.183 176.381 176.117 0.135 0.000 1.001 313 I CA -0.690 60.664 61.300 0.092 0.000 1.119 313 I CB 2.054 40.082 38.000 0.047 0.000 1.289 313 I HN 0.469 nan 8.210 nan 0.000 0.438 314 T N 7.087 121.704 114.554 0.104 0.000 2.794 314 T HA 0.697 5.047 4.350 0.000 0.000 0.280 314 T C -0.328 174.332 174.700 -0.066 0.000 0.987 314 T CA -0.427 61.692 62.100 0.031 0.000 0.993 314 T CB 0.999 69.934 68.868 0.112 0.000 0.939 314 T HN 0.279 nan 8.240 nan 0.000 0.449 315 L N 2.338 123.461 121.223 -0.167 0.000 2.393 315 L HA 0.565 4.905 4.340 0.000 0.000 0.260 315 L C -0.543 176.232 176.870 -0.158 0.000 1.002 315 L CA -1.193 53.571 54.840 -0.126 0.000 0.818 315 L CB 2.278 44.273 42.059 -0.108 0.000 1.369 315 L HN 0.418 nan 8.230 nan 0.000 0.412 316 E N 2.779 122.916 120.200 -0.105 0.000 2.133 316 E HA 0.569 4.919 4.350 0.000 0.000 0.274 316 E C -0.738 175.814 176.600 -0.080 0.000 0.930 316 E CA -0.317 56.026 56.400 -0.095 0.000 0.770 316 E CB 2.397 32.057 29.700 -0.065 0.000 1.104 316 E HN 0.409 nan 8.360 nan 0.000 0.403 317 V N -0.632 119.231 119.914 -0.085 0.000 3.182 317 V HA 0.628 4.748 4.120 0.000 0.000 0.308 317 V C -0.604 175.452 176.094 -0.063 0.000 1.240 317 V CA -1.022 61.235 62.300 -0.071 0.000 1.063 317 V CB 2.689 34.463 31.823 -0.082 0.000 1.076 317 V HN 0.366 nan 8.190 nan 0.000 0.446 318 E N 0.973 121.142 120.200 -0.052 0.000 2.244 318 E HA 0.481 4.831 4.350 0.000 0.000 0.266 318 E C -2.370 174.202 176.600 -0.047 0.000 0.914 318 E CA -2.017 54.356 56.400 -0.045 0.000 0.794 318 E CB 2.184 31.863 29.700 -0.035 0.000 1.210 318 E HN 0.527 nan 8.360 nan 0.000 0.414 319 P HA -0.124 nan 4.420 nan 0.000 0.222 319 P C 1.198 178.474 177.300 -0.040 0.000 1.147 319 P CA 1.148 64.220 63.100 -0.046 0.000 0.790 319 P CB 0.262 31.938 31.700 -0.040 0.000 0.780 320 S N -2.507 113.172 115.700 -0.035 0.000 2.527 320 S HA -0.009 4.461 4.470 0.000 0.000 0.222 320 S C 0.747 175.330 174.600 -0.028 0.000 0.985 320 S CA 0.001 58.182 58.200 -0.031 0.000 0.921 320 S CB -0.953 62.230 63.200 -0.027 0.000 0.772 320 S HN -0.018 nan 8.310 nan 0.000 0.529 321 D N 3.406 123.788 120.400 -0.029 0.000 2.443 321 D HA 0.245 4.885 4.640 0.000 0.000 0.239 321 D C 0.686 176.976 176.300 -0.016 0.000 1.136 321 D CA 0.616 54.601 54.000 -0.024 0.000 0.879 321 D CB 1.322 42.104 40.800 -0.031 0.000 1.195 321 D HN 0.537 nan 8.370 nan 0.000 0.443 322 T N -0.753 113.797 114.554 -0.007 0.000 2.881 322 T HA 0.256 4.606 4.350 0.000 0.000 0.278 322 T C 1.763 176.474 174.700 0.019 0.000 0.982 322 T CA -0.893 61.212 62.100 0.008 0.000 0.989 322 T CB 0.803 69.675 68.868 0.006 0.000 1.058 322 T HN 0.108 nan 8.240 nan 0.000 0.529 323 I N 0.551 121.149 120.570 0.046 0.000 2.286 323 I HA -0.114 4.056 4.170 0.000 0.000 0.248 323 I C 2.617 178.748 176.117 0.023 0.000 1.115 323 I CA 1.458 62.785 61.300 0.045 0.000 1.392 323 I CB -1.413 36.635 38.000 0.080 0.000 1.065 323 I HN 0.899 nan 8.210 nan 0.000 0.418 324 E N 1.639 121.852 120.200 0.022 0.000 2.110 324 E HA -0.239 4.111 4.350 0.000 0.000 0.193 324 E C 1.779 178.381 176.600 0.004 0.000 0.988 324 E CA 1.549 57.956 56.400 0.013 0.000 0.804 324 E CB -0.122 29.585 29.700 0.012 0.000 0.745 324 E HN 0.614 nan 8.360 nan 0.000 0.458 325 N N -0.241 118.460 118.700 0.000 0.000 2.120 325 N HA -0.143 4.597 4.740 0.000 0.000 0.188 325 N C 2.036 177.539 175.510 -0.011 0.000 1.024 325 N CA 1.424 54.470 53.050 -0.007 0.000 0.852 325 N CB 0.066 38.546 38.487 -0.011 0.000 1.003 325 N HN -0.021 nan 8.380 nan 0.000 0.424 326 V N 1.657 121.564 119.914 -0.012 0.000 2.332 326 V HA -0.258 3.862 4.120 0.000 0.000 0.248 326 V C 2.005 178.092 176.094 -0.012 0.000 1.055 326 V CA 1.662 63.950 62.300 -0.019 0.000 1.038 326 V CB -0.443 31.367 31.823 -0.022 0.000 0.651 326 V HN 0.300 nan 8.190 nan 0.000 0.450 327 K N 0.283 120.681 120.400 -0.004 0.000 2.057 327 K HA -0.074 4.246 4.320 0.000 0.000 0.206 327 K C 2.342 178.941 176.600 -0.002 0.000 1.050 327 K CA 1.377 57.664 56.287 -0.000 0.000 0.935 327 K CB -0.419 32.084 32.500 0.005 0.000 0.715 327 K HN 0.474 nan 8.250 nan 0.000 0.439 328 A N 1.917 124.736 122.820 -0.003 0.000 1.933 328 A HA -0.200 4.120 4.320 0.000 0.000 0.218 328 A C 1.894 179.474 177.584 -0.006 0.000 1.175 328 A CA 1.528 53.562 52.037 -0.003 0.000 0.628 328 A CB -0.286 18.712 19.000 -0.004 0.000 0.814 328 A HN 0.184 nan 8.150 nan 0.000 0.444 329 K N -0.475 119.919 120.400 -0.010 0.000 2.097 329 K HA -0.046 4.274 4.320 0.000 0.000 0.206 329 K C 1.734 178.328 176.600 -0.010 0.000 1.049 329 K CA 1.491 57.770 56.287 -0.014 0.000 0.933 329 K CB -0.337 32.149 32.500 -0.022 0.000 0.717 329 K HN 0.548 nan 8.250 nan 0.000 0.442 330 I N 1.015 121.580 120.570 -0.008 0.000 2.286 330 I HA -0.303 3.867 4.170 0.000 0.000 0.248 330 I C 2.788 178.905 176.117 0.001 0.000 1.115 330 I CA 1.197 62.496 61.300 -0.002 0.000 1.392 330 I CB -0.224 37.777 38.000 0.001 0.000 1.065 330 I HN 0.297 nan 8.210 nan 0.000 0.418 331 Q N 0.964 120.765 119.800 0.000 0.000 2.084 331 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 331 Q C 1.704 177.704 176.000 0.001 0.000 0.978 331 Q CA 1.804 57.608 55.803 0.002 0.000 0.844 331 Q CB 0.047 28.786 28.738 0.002 0.000 0.898 331 Q HN 0.436 nan 8.270 nan 0.000 0.426 332 D N 0.935 121.334 120.400 -0.002 0.000 2.116 332 D HA -0.203 4.437 4.640 0.000 0.000 0.193 332 D C 1.741 178.040 176.300 -0.000 0.000 0.998 332 D CA 2.002 56.001 54.000 -0.002 0.000 0.836 332 D CB -0.090 40.707 40.800 -0.005 0.000 0.951 332 D HN 0.550 nan 8.370 nan 0.000 0.449 333 K N -0.023 120.376 120.400 -0.000 0.000 2.314 333 K HA 0.077 4.397 4.320 0.000 0.000 0.198 333 K C 1.332 177.935 176.600 0.005 0.000 1.045 333 K CA 0.635 56.923 56.287 0.003 0.000 0.988 333 K CB 0.327 32.829 32.500 0.003 0.000 0.783 333 K HN -0.067 nan 8.250 nan 0.000 0.484 334 E N 0.449 120.653 120.200 0.006 0.000 2.447 334 E HA 0.077 4.427 4.350 0.000 0.000 0.204 334 E C 0.897 177.501 176.600 0.007 0.000 0.977 334 E CA 0.652 57.056 56.400 0.008 0.000 0.950 334 E CB 0.938 30.644 29.700 0.010 0.000 0.975 334 E HN 0.512 nan 8.360 nan 0.000 0.496 335 G N 2.202 111.005 108.800 0.005 0.000 2.160 335 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 335 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 335 G C 0.207 175.110 174.900 0.005 0.000 1.008 335 G CA 0.350 45.453 45.100 0.005 0.000 0.724 335 G HN 0.244 nan 8.290 nan 0.000 0.514 336 I N 1.271 121.844 120.570 0.006 0.000 2.312 336 I HA 0.286 4.456 4.170 0.000 0.000 0.290 336 I C -1.947 174.174 176.117 0.006 0.000 1.008 336 I CA -2.519 58.786 61.300 0.007 0.000 1.226 336 I CB 1.677 39.682 38.000 0.009 0.000 1.371 336 I HN -0.164 nan 8.210 nan 0.000 0.468 337 P HA 0.016 nan 4.420 nan 0.000 0.265 337 P C -2.050 175.255 177.300 0.007 0.000 1.187 337 P CA -0.741 62.363 63.100 0.006 0.000 0.766 337 P CB 0.163 31.866 31.700 0.006 0.000 0.820 338 P HA -0.160 nan 4.420 nan 0.000 0.220 338 P C 0.887 178.193 177.300 0.010 0.000 1.148 338 P CA 1.260 64.365 63.100 0.008 0.000 0.803 338 P CB -0.160 31.544 31.700 0.007 0.000 0.782 339 D N -0.227 120.178 120.400 0.009 0.000 2.219 339 D HA -0.183 4.457 4.640 0.000 0.000 0.205 339 D C 1.384 177.690 176.300 0.010 0.000 0.970 339 D CA 1.110 55.116 54.000 0.010 0.000 0.851 339 D CB -1.163 39.642 40.800 0.008 0.000 0.943 339 D HN 0.254 nan 8.370 nan 0.000 0.488 340 Q N -0.236 119.569 119.800 0.010 0.000 2.322 340 Q HA 0.134 4.474 4.340 0.000 0.000 0.203 340 Q C 0.021 176.028 176.000 0.012 0.000 0.923 340 Q CA 0.118 55.927 55.803 0.010 0.000 0.949 340 Q CB 0.305 29.048 28.738 0.009 0.000 1.039 340 Q HN 0.454 nan 8.270 nan 0.000 0.496 341 Q N 0.230 120.038 119.800 0.013 0.000 2.377 341 Q HA 0.548 4.888 4.340 0.000 0.000 0.271 341 Q C -0.691 175.318 176.000 0.016 0.000 1.077 341 Q CA -0.709 55.103 55.803 0.015 0.000 0.820 341 Q CB 2.352 31.098 28.738 0.013 0.000 1.347 341 Q HN -0.065 nan 8.270 nan 0.000 0.444 342 R N 1.765 122.276 120.500 0.018 0.000 2.564 342 R HA 0.529 4.869 4.340 0.000 0.000 0.284 342 R C -1.585 174.728 176.300 0.022 0.000 1.031 342 R CA -0.506 55.605 56.100 0.018 0.000 0.904 342 R CB 1.522 31.833 30.300 0.018 0.000 1.199 342 R HN 0.598 nan 8.270 nan 0.000 0.443 343 L N 4.498 125.729 121.223 0.014 0.000 2.342 343 L HA 0.659 4.999 4.340 0.000 0.000 0.271 343 L C -0.301 176.579 176.870 0.015 0.000 1.008 343 L CA -0.838 54.013 54.840 0.018 0.000 0.818 343 L CB 2.053 44.110 42.059 -0.004 0.000 1.296 343 L HN 0.458 nan 8.230 nan 0.000 0.427 344 I N 2.053 122.665 120.570 0.070 0.000 2.582 344 I HA 0.430 4.600 4.170 0.000 0.000 0.292 344 I C -1.349 174.893 176.117 0.208 0.000 1.066 344 I CA -0.476 60.882 61.300 0.096 0.000 1.053 344 I CB 2.389 40.448 38.000 0.099 0.000 1.241 344 I HN 0.360 nan 8.210 nan 0.000 0.421 345 F N 5.759 125.683 119.950 -0.043 0.000 2.573 345 F HA 0.660 5.187 4.527 -0.000 0.000 0.316 345 F C 0.498 176.292 175.800 -0.011 0.000 1.148 345 F CA -0.470 57.520 58.000 -0.017 0.000 0.940 345 F CB 1.829 40.774 39.000 -0.092 0.000 1.214 345 F HN 0.666 nan 8.300 nan 0.000 0.448 346 A N 3.848 126.298 122.820 -0.616 0.000 2.783 346 A HA 0.123 4.443 4.320 0.000 0.000 0.292 346 A C 1.771 179.234 177.584 -0.201 0.000 1.495 346 A CA 1.575 53.303 52.037 -0.515 0.000 0.787 346 A CB -2.224 16.339 19.000 -0.727 0.000 1.017 346 A HN 2.807 nan 8.150 nan 0.000 0.516 347 G N -2.202 106.527 108.800 -0.119 0.000 2.234 347 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 347 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 347 G C 0.187 175.064 174.900 -0.038 0.000 0.987 347 G CA 1.092 46.148 45.100 -0.072 0.000 0.625 347 G HN 1.172 nan 8.290 nan 0.000 0.532 348 K N 0.983 121.367 120.400 -0.027 0.000 2.110 348 K HA 0.484 4.804 4.320 0.000 0.000 0.263 348 K C 0.365 176.940 176.600 -0.042 0.000 0.975 348 K CA -0.582 55.697 56.287 -0.014 0.000 0.895 348 K CB 0.968 33.478 32.500 0.016 0.000 1.060 348 K HN 0.292 nan 8.250 nan 0.000 0.448 349 Q N 2.057 121.841 119.800 -0.028 0.000 2.304 349 Q HA 0.225 4.565 4.340 0.000 0.000 0.260 349 Q C -0.109 175.839 176.000 -0.086 0.000 0.965 349 Q CA -0.143 55.642 55.803 -0.031 0.000 0.898 349 Q CB 0.628 29.369 28.738 0.006 0.000 1.196 349 Q HN 0.386 nan 8.270 nan 0.000 0.402 350 L N 3.302 124.442 121.223 -0.138 0.000 2.265 350 L HA 0.237 4.577 4.340 0.000 0.000 0.288 350 L C 0.493 177.398 176.870 0.057 0.000 1.058 350 L CA -0.641 54.065 54.840 -0.223 0.000 0.809 350 L CB 0.644 42.503 42.059 -0.333 0.000 1.179 350 L HN 0.311 nan 8.230 nan 0.000 0.429 351 E N 2.019 122.363 120.200 0.239 0.000 2.283 351 E HA 0.050 4.400 4.350 0.000 0.000 0.278 351 E C 0.146 176.836 176.600 0.149 0.000 1.027 351 E CA -0.414 56.087 56.400 0.168 0.000 0.843 351 E CB 1.283 31.076 29.700 0.156 0.000 1.062 351 E HN 0.455 nan 8.360 nan 0.000 0.401 352 D N 2.648 123.099 120.400 0.085 0.000 2.218 352 D HA -0.176 4.464 4.640 0.000 0.000 0.194 352 D C 1.529 177.859 176.300 0.051 0.000 1.007 352 D CA 1.876 55.912 54.000 0.060 0.000 0.879 352 D CB -0.043 40.780 40.800 0.039 0.000 0.918 352 D HN 0.696 nan 8.370 nan 0.000 0.449 353 G N -1.110 107.716 108.800 0.043 0.000 3.042 353 G HA2 0.007 3.967 3.960 0.000 0.000 0.212 353 G HA3 0.007 3.967 3.960 0.000 0.000 0.212 353 G C 0.762 175.664 174.900 0.003 0.000 1.166 353 G CA -0.317 44.794 45.100 0.019 0.000 0.767 353 G HN 0.022 nan 8.290 nan 0.000 0.546 354 R N 0.736 121.248 120.500 0.019 0.000 2.528 354 R HA 0.540 4.880 4.340 0.000 0.000 0.271 354 R C 0.846 177.136 176.300 -0.016 0.000 1.056 354 R CA -0.064 56.000 56.100 -0.059 0.000 1.117 354 R CB 0.742 30.948 30.300 -0.158 0.000 1.085 354 R HN 0.173 nan 8.270 nan 0.000 0.530 355 T N -1.266 113.244 114.554 -0.072 0.000 2.910 355 T HA 0.297 4.647 4.350 0.000 0.000 0.279 355 T C 1.471 176.171 174.700 0.000 0.000 0.989 355 T CA -0.796 61.288 62.100 -0.028 0.000 0.968 355 T CB 0.565 69.404 68.868 -0.048 0.000 1.135 355 T HN 0.401 nan 8.240 nan 0.000 0.562 356 L N 0.815 122.036 121.223 -0.002 0.000 2.093 356 L HA -0.059 4.281 4.340 0.000 0.000 0.208 356 L C 3.137 179.984 176.870 -0.038 0.000 1.085 356 L CA 1.559 56.390 54.840 -0.015 0.000 0.755 356 L CB -0.744 41.276 42.059 -0.065 0.000 0.904 356 L HN 0.923 nan 8.230 nan 0.000 0.435 357 S N -1.300 114.368 115.700 -0.052 0.000 2.402 357 S HA -0.162 4.308 4.470 0.000 0.000 0.229 357 S C 1.529 176.083 174.600 -0.076 0.000 1.021 357 S CA 0.927 59.094 58.200 -0.055 0.000 0.974 357 S CB -0.357 62.813 63.200 -0.049 0.000 0.800 357 S HN 0.345 nan 8.310 nan 0.000 0.484 358 D N 1.250 121.564 120.400 -0.143 0.000 2.133 358 D HA -0.110 4.530 4.640 0.000 0.000 0.195 358 D C 1.153 177.296 176.300 -0.261 0.000 0.997 358 D CA 1.344 55.190 54.000 -0.257 0.000 0.840 358 D CB -0.419 40.120 40.800 -0.434 0.000 0.947 358 D HN 0.654 nan 8.370 nan 0.000 0.452 359 Y N -0.108 120.170 120.300 -0.037 0.000 2.461 359 Y HA 0.078 4.628 4.550 0.000 0.000 0.277 359 Y C 0.280 176.158 175.900 -0.036 0.000 1.182 359 Y CA -0.296 57.792 58.100 -0.020 0.000 1.276 359 Y CB -0.316 38.102 38.460 -0.071 0.000 1.087 359 Y HN -0.107 nan 8.280 nan 0.000 0.519 360 N N 0.407 119.141 118.700 0.056 0.000 2.708 360 N HA -0.225 4.515 4.740 0.000 0.000 0.249 360 N C -0.824 174.664 175.510 -0.036 0.000 1.097 360 N CA 0.327 53.398 53.050 0.034 0.000 0.710 360 N CB -1.312 37.232 38.487 0.094 0.000 1.032 360 N HN 0.317 nan 8.380 nan 0.000 0.551 361 I N 1.251 121.688 120.570 -0.221 0.000 2.494 361 I HA -0.051 4.119 4.170 0.000 0.000 0.289 361 I C 1.066 177.078 176.117 -0.175 0.000 1.106 361 I CA 0.570 61.606 61.300 -0.441 0.000 1.369 361 I CB 0.295 37.953 38.000 -0.571 0.000 1.410 361 I HN 0.220 nan 8.210 nan 0.000 0.523 362 Q N 5.069 124.827 119.800 -0.071 0.000 2.166 362 Q HA 0.315 4.655 4.340 0.000 0.000 0.226 362 Q C -0.283 175.703 176.000 -0.022 0.000 0.989 362 Q CA -1.194 54.597 55.803 -0.020 0.000 0.966 362 Q CB 0.976 29.733 28.738 0.032 0.000 1.173 362 Q HN 0.396 nan 8.270 nan 0.000 0.509 363 K N 0.738 121.131 120.400 -0.012 0.000 2.489 363 K HA 0.007 4.327 4.320 0.000 0.000 0.278 363 K C -0.244 176.370 176.600 0.024 0.000 1.000 363 K CA 0.098 56.373 56.287 -0.020 0.000 1.012 363 K CB 0.266 32.760 32.500 -0.009 0.000 0.903 363 K HN 0.616 nan 8.250 nan 0.000 0.485 364 E N -0.495 119.708 120.200 0.005 0.000 3.916 364 E HA -0.183 4.167 4.350 0.000 0.000 0.331 364 E C -0.834 175.905 176.600 0.232 0.000 0.729 364 E CA 1.379 57.880 56.400 0.168 0.000 1.222 364 E CB -1.602 28.232 29.700 0.224 0.000 1.633 364 E HN 0.683 nan 8.360 nan 0.000 0.437 365 S N 0.257 116.034 115.700 0.129 0.000 2.573 365 S HA 0.292 4.762 4.470 0.000 0.000 0.277 365 S C 0.344 175.084 174.600 0.234 0.000 1.346 365 S CA 0.464 58.792 58.200 0.212 0.000 1.034 365 S CB 1.078 64.359 63.200 0.134 0.000 0.879 365 S HN 0.196 nan 8.310 nan 0.000 0.528 366 T N 3.220 117.938 114.554 0.274 0.000 2.855 366 T HA 0.599 4.949 4.350 0.000 0.000 0.281 366 T C -0.447 174.308 174.700 0.093 0.000 1.007 366 T CA -0.513 61.689 62.100 0.171 0.000 1.009 366 T CB 0.474 69.397 68.868 0.091 0.000 0.983 366 T HN 0.340 nan 8.240 nan 0.000 0.455 367 L N 2.523 123.712 121.223 -0.057 0.000 2.341 367 L HA 0.604 4.944 4.340 0.000 0.000 0.267 367 L C -0.759 175.915 176.870 -0.326 0.000 1.009 367 L CA -1.140 53.656 54.840 -0.074 0.000 0.819 367 L CB 1.831 43.888 42.059 -0.005 0.000 1.323 367 L HN 0.694 nan 8.230 nan 0.000 0.425 368 H N 1.321 120.435 119.070 0.074 0.000 2.495 368 H HA 0.504 5.060 4.556 0.000 0.000 0.348 368 H C -0.933 174.413 175.328 0.029 0.000 1.113 368 H CA -0.601 55.474 56.048 0.044 0.000 1.195 368 H CB 2.103 31.881 29.762 0.026 0.000 1.521 368 H HN 0.251 nan 8.280 nan 0.000 0.509 369 L N 3.907 125.203 121.223 0.121 0.000 2.265 369 L HA 0.448 4.788 4.340 0.000 0.000 0.289 369 L C -1.215 175.698 176.870 0.071 0.000 1.033 369 L CA -0.520 54.364 54.840 0.073 0.000 0.814 369 L CB 0.704 42.791 42.059 0.046 0.000 1.203 369 L HN 0.468 nan 8.230 nan 0.000 0.423 370 V N 6.321 126.267 119.914 0.053 0.000 2.398 370 V HA 0.434 4.554 4.120 0.000 0.000 0.286 370 V C 0.047 176.156 176.094 0.026 0.000 1.026 370 V CA -0.643 61.679 62.300 0.036 0.000 0.868 370 V CB 1.377 33.216 31.823 0.028 0.000 0.982 370 V HN 0.586 nan 8.190 nan 0.000 0.443 371 L N 5.562 126.798 121.223 0.022 0.000 2.334 371 L HA 0.574 4.914 4.340 0.000 0.000 0.277 371 L C 0.601 177.479 176.870 0.013 0.000 1.075 371 L CA -0.232 54.618 54.840 0.017 0.000 0.804 371 L CB 0.756 42.824 42.059 0.016 0.000 1.174 371 L HN 0.425 nan 8.230 nan 0.000 0.438 372 R N 4.420 124.928 120.500 0.012 0.000 2.423 372 R HA 0.508 4.848 4.340 0.000 0.000 0.293 372 R C -1.001 175.305 176.300 0.009 0.000 1.196 372 R CA -0.230 55.876 56.100 0.010 0.000 1.262 372 R CB 0.111 30.416 30.300 0.010 0.000 1.116 372 R HN 0.549 nan 8.270 nan 0.000 0.566 373 L N 1.353 122.581 121.223 0.008 0.000 2.304 373 L HA 0.628 4.968 4.340 0.000 0.000 0.268 373 L C 0.478 177.351 176.870 0.006 0.000 1.010 373 L CA -1.129 53.715 54.840 0.007 0.000 0.813 373 L CB 1.449 43.512 42.059 0.007 0.000 1.315 373 L HN 0.164 nan 8.230 nan 0.000 0.445 374 R N -0.165 120.338 120.500 0.005 0.000 2.534 374 R HA 0.664 5.004 4.340 0.000 0.000 0.301 374 R C -0.480 175.823 176.300 0.004 0.000 0.961 374 R CA -0.535 55.568 56.100 0.005 0.000 0.871 374 R CB 2.037 32.339 30.300 0.004 0.000 1.170 374 R HN 0.827 nan 8.270 nan 0.000 0.446 375 G N 0.000 108.802 108.800 0.004 0.000 5.446 375 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 375 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 375 G CA 0.000 45.102 45.100 0.003 0.000 0.502 375 G HN 0.000 nan 8.290 nan 0.000 0.925