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 1csp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEGKVKWFN SEKGFGFIEV EGQDDVFVHF SAIQGEGFKT LEEGQAVSFE DATA SEQUENCE IVEGNRGPQA ANVTKEA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.187 176.300 -0.188 0.000 1.140 1 M CA 0.000 55.216 55.300 -0.140 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.089 0.000 1.302 2 L N 0.944 121.939 121.223 -0.379 0.000 2.469 2 L HA 0.771 5.114 4.340 0.006 0.000 0.253 2 L C 0.717 177.474 176.870 -0.189 0.000 1.143 2 L CA -0.308 54.310 54.840 -0.370 0.000 0.804 2 L CB 0.819 42.418 42.059 -0.767 0.000 1.214 2 L HN 0.912 nan 8.230 nan 0.000 0.476 3 E N -0.329 119.872 120.200 0.001 0.000 2.246 3 E HA 0.667 5.020 4.350 0.006 0.000 0.266 3 E C -0.476 176.282 176.600 0.265 0.000 0.880 3 E CA -0.111 56.379 56.400 0.150 0.000 0.762 3 E CB 1.814 31.556 29.700 0.070 0.000 1.180 3 E HN 0.834 nan 8.360 nan 0.000 0.416 4 G N 0.526 109.525 108.800 0.333 0.000 2.911 4 G HA2 0.674 4.637 3.960 0.006 0.000 0.299 4 G HA3 0.674 4.637 3.960 0.006 0.000 0.299 4 G C -1.023 173.919 174.900 0.069 0.000 1.283 4 G CA -0.584 44.651 45.100 0.224 0.000 0.805 4 G HN 0.495 nan 8.290 nan 0.000 0.548 5 K N -0.108 120.301 120.400 0.014 0.000 2.443 5 K HA 0.508 4.832 4.320 0.006 0.000 0.252 5 K C -0.821 175.752 176.600 -0.045 0.000 0.933 5 K CA -0.627 55.654 56.287 -0.010 0.000 0.792 5 K CB 2.721 35.236 32.500 0.025 0.000 1.185 5 K HN 0.241 nan 8.250 nan 0.000 0.425 6 V N 4.996 124.872 119.914 -0.062 0.000 2.420 6 V HA -0.060 4.063 4.120 0.006 0.000 0.274 6 V C 1.484 177.599 176.094 0.034 0.000 1.003 6 V CA 0.556 62.822 62.300 -0.057 0.000 1.092 6 V CB 0.608 32.386 31.823 -0.076 0.000 1.002 6 V HN 0.804 nan 8.190 nan 0.000 0.473 7 K N 5.933 126.368 120.400 0.058 0.000 2.057 7 K HA -0.025 4.298 4.320 0.006 0.000 0.206 7 K C 0.452 177.254 176.600 0.338 0.000 1.050 7 K CA 1.194 57.583 56.287 0.169 0.000 0.935 7 K CB 0.292 32.898 32.500 0.178 0.000 0.715 7 K HN 0.836 nan 8.250 nan 0.000 0.439 8 W N -2.088 119.294 121.300 0.137 0.000 3.499 8 W HA 0.373 5.036 4.660 0.004 0.000 0.288 8 W C -2.354 174.290 176.519 0.209 0.000 1.258 8 W CA -1.164 56.265 57.345 0.140 0.000 1.203 8 W CB 0.038 29.562 29.460 0.106 0.000 1.325 8 W HN -0.156 nan 8.180 nan 0.000 0.564 9 F N 3.869 124.017 119.950 0.330 0.000 2.588 9 F HA 0.303 4.833 4.527 0.005 0.000 0.318 9 F C -0.624 175.276 175.800 0.166 0.000 1.155 9 F CA -0.650 57.412 58.000 0.104 0.000 0.967 9 F CB 1.560 40.539 39.000 -0.036 0.000 1.236 9 F HN 0.401 nan 8.300 nan 0.000 0.455 10 N N 3.662 122.252 118.700 -0.183 0.000 2.482 10 N HA 0.009 4.753 4.740 0.006 0.000 0.242 10 N C 0.713 176.100 175.510 -0.206 0.000 1.100 10 N CA 0.465 53.404 53.050 -0.186 0.000 0.946 10 N CB 1.419 39.635 38.487 -0.452 0.000 1.227 10 N HN 0.709 nan 8.380 nan 0.000 0.508 11 S N 2.901 118.668 115.700 0.112 0.000 2.442 11 S HA -0.071 4.403 4.470 0.006 0.000 0.236 11 S C 1.301 175.976 174.600 0.125 0.000 1.007 11 S CA 1.138 59.475 58.200 0.227 0.000 0.965 11 S CB 0.187 63.544 63.200 0.263 0.000 0.773 11 S HN 0.649 nan 8.310 nan 0.000 0.504 12 E N 0.087 120.307 120.200 0.033 0.000 2.060 12 E HA 0.002 4.356 4.350 0.006 0.000 0.189 12 E C 2.155 178.770 176.600 0.026 0.000 0.974 12 E CA 0.600 57.026 56.400 0.042 0.000 0.808 12 E CB 0.021 29.738 29.700 0.027 0.000 0.768 12 E HN 0.269 nan 8.360 nan 0.000 0.453 13 K N -0.327 120.043 120.400 -0.049 0.000 2.148 13 K HA -0.042 4.281 4.320 0.006 0.000 0.204 13 K C 1.309 177.956 176.600 0.078 0.000 1.050 13 K CA 1.029 57.322 56.287 0.010 0.000 0.942 13 K CB 0.072 32.518 32.500 -0.090 0.000 0.724 13 K HN 0.330 nan 8.250 nan 0.000 0.446 14 G N 1.674 110.388 108.800 -0.143 0.000 2.142 14 G HA2 -0.230 3.734 3.960 0.006 0.000 0.225 14 G HA3 -0.230 3.734 3.960 0.006 0.000 0.225 14 G C -0.051 174.710 174.900 -0.232 0.000 1.015 14 G CA 0.383 45.473 45.100 -0.016 0.000 0.716 14 G HN 0.324 nan 8.290 nan 0.000 0.508 15 F N -2.427 117.016 119.950 -0.845 0.000 2.745 15 F HA 0.922 5.452 4.527 0.006 0.000 0.316 15 F C 0.397 175.463 175.800 -1.223 0.000 1.155 15 F CA -0.725 56.718 58.000 -0.927 0.000 0.937 15 F CB 0.962 39.731 39.000 -0.385 0.000 1.361 15 F HN 0.978 nan 8.300 nan 0.000 0.472 16 G N -0.142 108.175 108.800 -0.805 0.000 2.348 16 G HA2 0.506 4.470 3.960 0.006 0.000 0.296 16 G HA3 0.506 4.470 3.960 0.006 0.000 0.296 16 G C -2.561 171.680 174.900 -1.097 0.000 1.258 16 G CA -0.912 43.582 45.100 -1.009 0.000 0.868 16 G HN 0.619 nan 8.290 nan 0.000 0.488 17 F N 0.008 119.415 119.950 -0.904 0.000 2.563 17 F HA 0.737 5.267 4.527 0.006 0.000 0.316 17 F C 0.417 176.015 175.800 -0.336 0.000 1.076 17 F CA -0.718 56.978 58.000 -0.507 0.000 0.921 17 F CB 2.211 40.957 39.000 -0.423 0.000 1.209 17 F HN 0.237 nan 8.300 nan 0.000 0.462 18 I N 1.412 121.885 120.570 -0.162 0.000 2.525 18 I HA 0.341 4.514 4.170 0.006 0.000 0.301 18 I C -0.542 175.549 176.117 -0.043 0.000 0.992 18 I CA -0.769 60.402 61.300 -0.215 0.000 1.162 18 I CB 2.045 39.691 38.000 -0.589 0.000 1.332 18 I HN 0.593 nan 8.210 nan 0.000 0.458 19 E N 5.202 125.399 120.200 -0.004 0.000 2.166 19 E HA 0.582 4.936 4.350 0.006 0.000 0.275 19 E C -1.721 174.945 176.600 0.110 0.000 0.941 19 E CA -0.606 55.838 56.400 0.074 0.000 0.784 19 E CB 2.260 32.004 29.700 0.073 0.000 1.115 19 E HN 0.398 nan 8.360 nan 0.000 0.399 20 V N 2.074 122.082 119.914 0.158 0.000 2.888 20 V HA 0.671 4.794 4.120 0.006 0.000 0.309 20 V C -0.938 175.230 176.094 0.123 0.000 1.114 20 V CA 0.230 62.644 62.300 0.190 0.000 0.940 20 V CB 1.404 33.423 31.823 0.327 0.000 1.021 20 V HN 0.908 nan 8.190 nan 0.000 0.426 21 E N 3.251 123.507 120.200 0.094 0.000 2.289 21 E HA 0.517 4.870 4.350 0.006 0.000 0.278 21 E C 0.953 177.587 176.600 0.057 0.000 1.032 21 E CA -0.133 56.307 56.400 0.067 0.000 0.854 21 E CB 0.860 30.591 29.700 0.052 0.000 1.046 21 E HN 2.684 nan 8.360 nan 0.000 0.409 22 G N 1.831 110.662 108.800 0.052 0.000 2.326 22 G HA2 -0.104 3.860 3.960 0.006 0.000 0.286 22 G HA3 -0.104 3.860 3.960 0.006 0.000 0.286 22 G C 0.098 175.027 174.900 0.048 0.000 1.096 22 G CA 0.464 45.589 45.100 0.042 0.000 1.003 22 G HN 0.767 nan 8.290 nan 0.000 0.503 23 Q N -1.162 118.676 119.800 0.065 0.000 2.907 23 Q HA 0.230 4.574 4.340 0.006 0.000 0.310 23 Q C -0.988 175.067 176.000 0.092 0.000 0.861 23 Q CA -0.846 55.004 55.803 0.078 0.000 0.769 23 Q CB 0.850 29.651 28.738 0.104 0.000 1.465 23 Q HN 0.320 nan 8.270 nan 0.000 0.449 24 D N 0.383 120.847 120.400 0.106 0.000 2.529 24 D HA 0.259 4.903 4.640 0.006 0.000 0.273 24 D C -0.734 175.660 176.300 0.156 0.000 1.197 24 D CA -0.348 53.720 54.000 0.113 0.000 1.070 24 D CB 0.645 41.509 40.800 0.107 0.000 1.134 24 D HN 0.259 nan 8.370 nan 0.000 0.590 25 D N 0.153 120.658 120.400 0.176 0.000 2.414 25 D HA 0.131 4.774 4.640 0.006 0.000 0.242 25 D C -0.293 176.214 176.300 0.347 0.000 1.129 25 D CA 0.074 54.229 54.000 0.258 0.000 0.885 25 D CB 1.054 42.013 40.800 0.265 0.000 1.198 25 D HN -0.108 nan 8.370 nan 0.000 0.437 26 V N 3.505 123.556 119.914 0.229 0.000 2.370 26 V HA 0.134 4.258 4.120 0.006 0.000 0.279 26 V C 0.213 176.222 176.094 -0.142 0.000 1.029 26 V CA -0.923 61.452 62.300 0.125 0.000 0.870 26 V CB 0.698 32.587 31.823 0.112 0.000 0.984 26 V HN 0.359 nan 8.190 nan 0.000 0.451 27 F N 5.909 125.607 119.950 -0.421 0.000 2.563 27 F HA 0.417 4.947 4.527 0.005 0.000 0.363 27 F C 0.082 175.591 175.800 -0.485 0.000 1.123 27 F CA 0.456 57.920 58.000 -0.894 0.000 1.307 27 F CB 0.893 39.561 39.000 -0.553 0.000 1.115 27 F HN 0.335 nan 8.300 nan 0.000 0.592 28 V N 6.958 126.070 119.914 -1.337 0.000 2.686 28 V HA 0.349 4.473 4.120 0.006 0.000 0.306 28 V C -1.455 174.230 176.094 -0.682 0.000 1.065 28 V CA -0.468 61.417 62.300 -0.692 0.000 0.894 28 V CB 1.469 33.060 31.823 -0.386 0.000 1.004 28 V HN 0.923 nan 8.190 nan 0.000 0.424 29 H N 5.452 124.286 119.070 -0.394 0.000 2.621 29 H HA 0.321 4.880 4.556 0.006 0.000 0.360 29 H C 0.703 175.960 175.328 -0.118 0.000 1.163 29 H CA 0.037 55.932 56.048 -0.255 0.000 1.194 29 H CB 1.932 31.596 29.762 -0.163 0.000 1.649 29 H HN 0.782 nan 8.280 nan 0.000 0.532 30 F N 1.952 121.604 119.950 -0.496 0.000 2.250 30 F HA -0.160 4.370 4.527 0.007 0.000 0.301 30 F C 1.934 177.614 175.800 -0.199 0.000 1.077 30 F CA 0.968 58.811 58.000 -0.263 0.000 1.348 30 F CB -0.887 37.956 39.000 -0.263 0.000 1.040 30 F HN 0.305 nan 8.300 nan 0.000 0.509 31 S N 0.271 115.614 115.700 -0.594 0.000 2.547 31 S HA 0.181 4.654 4.470 0.006 0.000 0.235 31 S C 1.891 176.479 174.600 -0.020 0.000 0.980 31 S CA 0.359 58.471 58.200 -0.146 0.000 0.941 31 S CB -0.713 62.416 63.200 -0.118 0.000 0.763 31 S HN 0.564 nan 8.310 nan 0.000 0.532 32 A N 1.059 123.862 122.820 -0.028 0.000 2.132 32 A HA 0.425 4.749 4.320 0.006 0.000 0.213 32 A C 0.815 178.393 177.584 -0.010 0.000 1.154 32 A CA -0.222 51.812 52.037 -0.004 0.000 0.753 32 A CB -0.390 18.606 19.000 -0.006 0.000 0.826 32 A HN 0.553 nan 8.150 nan 0.000 0.469 33 I N 1.864 122.422 120.570 -0.020 0.000 2.517 33 I HA 0.032 4.206 4.170 0.006 0.000 0.285 33 I C -0.059 176.045 176.117 -0.022 0.000 1.106 33 I CA -0.213 61.062 61.300 -0.041 0.000 1.402 33 I CB 0.588 38.540 38.000 -0.080 0.000 1.399 33 I HN 0.276 nan 8.210 nan 0.000 0.535 34 Q N 4.674 124.460 119.800 -0.023 0.000 2.260 34 Q HA 0.707 5.051 4.340 0.006 0.000 0.242 34 Q C 0.430 176.417 176.000 -0.020 0.000 0.932 34 Q CA -0.185 55.611 55.803 -0.011 0.000 0.891 34 Q CB 1.815 30.551 28.738 -0.004 0.000 1.222 34 Q HN 0.940 nan 8.270 nan 0.000 0.453 35 G N -0.573 108.220 108.800 -0.011 0.000 2.373 35 G HA2 0.266 4.230 3.960 0.006 0.000 0.634 35 G HA3 0.266 4.230 3.960 0.006 0.000 0.634 35 G C -1.263 173.634 174.900 -0.005 0.000 1.267 35 G CA -0.313 44.781 45.100 -0.010 0.000 1.008 35 G HN 0.769 nan 8.290 nan 0.000 0.497 36 E N -1.206 118.994 120.200 -0.001 0.000 2.244 36 E HA 1.047 5.400 4.350 0.006 0.000 0.266 36 E C 1.106 177.714 176.600 0.014 0.000 0.914 36 E CA 0.711 57.115 56.400 0.007 0.000 0.794 36 E CB 1.386 31.092 29.700 0.010 0.000 1.210 36 E HN 2.786 nan 8.360 nan 0.000 0.414 37 G N -0.243 108.573 108.800 0.027 0.000 2.566 37 G HA2 0.182 4.146 3.960 0.006 0.000 0.599 37 G HA3 0.182 4.146 3.960 0.006 0.000 0.599 37 G C -0.422 174.525 174.900 0.079 0.000 1.292 37 G CA -0.418 44.718 45.100 0.061 0.000 0.922 37 G HN 1.529 nan 8.290 nan 0.000 0.514 38 F N 2.003 121.929 119.950 -0.041 0.000 2.578 38 F HA 0.443 4.973 4.527 0.006 0.000 0.381 38 F C 1.159 176.922 175.800 -0.060 0.000 1.069 38 F CA -0.243 57.722 58.000 -0.058 0.000 1.231 38 F CB 0.603 39.568 39.000 -0.058 0.000 1.086 38 F HN 0.280 nan 8.300 nan 0.000 0.564 39 K N 5.224 125.195 120.400 -0.714 0.000 2.310 39 K HA 0.279 4.603 4.320 0.006 0.000 0.290 39 K C 0.054 176.351 176.600 -0.505 0.000 1.077 39 K CA -0.115 55.901 56.287 -0.451 0.000 0.922 39 K CB 0.831 33.185 32.500 -0.242 0.000 1.057 39 K HN 0.768 nan 8.250 nan 0.000 0.479 40 T N 2.224 116.596 114.554 -0.304 0.000 2.718 40 T HA 0.689 5.043 4.350 0.006 0.000 0.306 40 T C -1.749 172.626 174.700 -0.543 0.000 1.485 40 T CA -0.685 61.243 62.100 -0.287 0.000 0.997 40 T CB 0.958 69.879 68.868 0.088 0.000 1.504 40 T HN 0.418 nan 8.240 nan 0.000 0.497 41 L N 1.460 122.162 121.223 -0.869 0.000 2.465 41 L HA 0.597 4.940 4.340 0.006 0.000 0.257 41 L C -0.816 175.832 176.870 -0.370 0.000 0.988 41 L CA -0.979 53.449 54.840 -0.686 0.000 0.827 41 L CB 2.512 44.024 42.059 -0.912 0.000 1.397 41 L HN 0.651 nan 8.230 nan 0.000 0.410 42 E N 0.608 120.706 120.200 -0.170 0.000 2.214 42 E HA 0.291 4.644 4.350 0.006 0.000 0.274 42 E C -0.972 175.629 176.600 0.002 0.000 0.977 42 E CA -0.796 55.582 56.400 -0.038 0.000 0.827 42 E CB 1.989 31.678 29.700 -0.018 0.000 1.130 42 E HN 0.436 nan 8.360 nan 0.000 0.394 43 E N 0.671 120.916 120.200 0.075 0.000 2.413 43 E HA 0.094 4.448 4.350 0.006 0.000 0.263 43 E C 0.625 177.256 176.600 0.051 0.000 1.015 43 E CA 0.918 57.379 56.400 0.101 0.000 0.916 43 E CB 0.254 30.036 29.700 0.136 0.000 0.947 43 E HN 0.710 nan 8.360 nan 0.000 0.440 44 G N 3.242 112.070 108.800 0.046 0.000 2.268 44 G HA2 -0.370 3.594 3.960 0.006 0.000 0.240 44 G HA3 -0.370 3.594 3.960 0.006 0.000 0.240 44 G C 0.315 175.219 174.900 0.007 0.000 1.010 44 G CA 0.404 45.521 45.100 0.029 0.000 0.618 44 G HN 0.667 nan 8.290 nan 0.000 0.516 45 Q N 1.260 121.054 119.800 -0.011 0.000 2.361 45 Q HA 0.569 4.913 4.340 0.006 0.000 0.276 45 Q C 0.488 176.470 176.000 -0.030 0.000 1.022 45 Q CA 0.510 56.295 55.803 -0.030 0.000 0.898 45 Q CB 0.647 29.346 28.738 -0.064 0.000 1.246 45 Q HN 1.158 nan 8.270 nan 0.000 0.410 46 A N 3.558 126.367 122.820 -0.018 0.000 2.309 46 A HA 0.611 4.935 4.320 0.006 0.000 0.298 46 A C -0.818 176.759 177.584 -0.011 0.000 1.165 46 A CA -0.341 51.694 52.037 -0.004 0.000 0.821 46 A CB 0.687 19.694 19.000 0.012 0.000 1.102 46 A HN 0.762 nan 8.150 nan 0.000 0.500 47 V N -0.461 119.458 119.914 0.008 0.000 3.049 47 V HA 0.805 4.929 4.120 0.006 0.000 0.309 47 V C -0.205 175.982 176.094 0.154 0.000 1.148 47 V CA -0.643 61.672 62.300 0.026 0.000 0.990 47 V CB 1.634 33.418 31.823 -0.064 0.000 1.039 47 V HN 0.716 nan 8.190 nan 0.000 0.430 48 S N 3.173 118.970 115.700 0.162 0.000 2.451 48 S HA 0.962 5.436 4.470 0.006 0.000 0.301 48 S C -0.752 174.028 174.600 0.300 0.000 1.116 48 S CA -0.403 57.920 58.200 0.206 0.000 1.093 48 S CB 0.940 64.188 63.200 0.080 0.000 1.017 48 S HN 1.174 nan 8.310 nan 0.000 0.482 49 F N 0.239 120.178 119.950 -0.020 0.000 2.789 49 F HA 0.751 5.280 4.527 0.004 0.000 0.319 49 F C -0.917 174.875 175.800 -0.013 0.000 1.168 49 F CA -1.312 56.675 58.000 -0.021 0.000 0.934 49 F CB 0.808 39.791 39.000 -0.029 0.000 1.375 49 F HN 0.382 nan 8.300 nan 0.000 0.480 50 E N 0.765 120.928 120.200 -0.062 0.000 2.299 50 E HA 0.652 5.005 4.350 0.006 0.000 0.265 50 E C -1.377 175.223 176.600 -0.001 0.000 0.911 50 E CA -0.987 55.314 56.400 -0.165 0.000 0.789 50 E CB 3.107 32.772 29.700 -0.058 0.000 1.246 50 E HN 0.555 nan 8.360 nan 0.000 0.427 51 I N 2.084 122.627 120.570 -0.045 0.000 2.339 51 I HA 0.262 4.435 4.170 0.006 0.000 0.290 51 I C -0.881 175.256 176.117 0.034 0.000 0.994 51 I CA -0.762 60.581 61.300 0.072 0.000 1.191 51 I CB 1.403 39.441 38.000 0.064 0.000 1.343 51 I HN 0.123 nan 8.210 nan 0.000 0.458 52 V N 6.256 126.199 119.914 0.049 0.000 2.448 52 V HA 0.365 4.488 4.120 0.006 0.000 0.295 52 V C -0.260 175.848 176.094 0.023 0.000 1.025 52 V CA -0.562 61.753 62.300 0.025 0.000 0.859 52 V CB 1.807 33.644 31.823 0.022 0.000 0.988 52 V HN 0.709 nan 8.190 nan 0.000 0.431 53 E N 3.041 123.248 120.200 0.011 0.000 2.191 53 E HA 0.674 5.027 4.350 0.006 0.000 0.263 53 E C 0.019 176.616 176.600 -0.005 0.000 0.881 53 E CA -0.281 56.122 56.400 0.006 0.000 0.757 53 E CB 1.834 31.538 29.700 0.008 0.000 1.147 53 E HN 0.778 nan 8.360 nan 0.000 0.414 54 G N 2.414 111.206 108.800 -0.013 0.000 3.175 54 G HA2 0.070 4.034 3.960 0.006 0.000 0.153 54 G HA3 0.070 4.034 3.960 0.006 0.000 0.153 54 G C 0.447 175.332 174.900 -0.024 0.000 1.216 54 G CA -0.256 44.833 45.100 -0.019 0.000 0.943 54 G HN 0.646 nan 8.290 nan 0.000 0.611 55 N N -0.501 118.181 118.700 -0.030 0.000 2.412 55 N HA 0.004 4.747 4.740 0.006 0.000 0.184 55 N C 1.527 177.011 175.510 -0.044 0.000 1.101 55 N CA 0.090 53.121 53.050 -0.032 0.000 0.881 55 N CB 0.293 38.762 38.487 -0.030 0.000 0.969 55 N HN 0.359 nan 8.380 nan 0.000 0.459 56 R N 0.104 120.571 120.500 -0.055 0.000 2.310 56 R HA 0.191 4.534 4.340 0.006 0.000 0.202 56 R C 0.277 176.530 176.300 -0.079 0.000 0.933 56 R CA 0.572 56.625 56.100 -0.079 0.000 1.054 56 R CB -0.011 30.228 30.300 -0.102 0.000 0.985 56 R HN 0.374 nan 8.270 nan 0.000 0.489 57 G N 0.918 109.689 108.800 -0.049 0.000 2.592 57 G HA2 -0.169 3.795 3.960 0.006 0.000 0.684 57 G HA3 -0.169 3.795 3.960 0.006 0.000 0.684 57 G C -2.877 172.014 174.900 -0.015 0.000 1.291 57 G CA -1.057 44.023 45.100 -0.033 0.000 0.891 57 G HN 0.009 nan 8.290 nan 0.000 0.544 58 P HA 0.411 nan 4.420 nan 0.000 0.276 58 P C -0.375 176.965 177.300 0.068 0.000 1.230 58 P CA 0.082 63.208 63.100 0.044 0.000 0.776 58 P CB 1.272 33.012 31.700 0.067 0.000 0.888 59 Q N 1.533 121.384 119.800 0.085 0.000 2.511 59 Q HA 0.768 5.111 4.340 0.006 0.000 0.289 59 Q C -1.428 174.645 176.000 0.121 0.000 1.021 59 Q CA -1.335 54.543 55.803 0.125 0.000 0.785 59 Q CB 1.383 30.210 28.738 0.150 0.000 1.472 59 Q HN 0.379 nan 8.270 nan 0.000 0.411 60 A N 0.699 123.578 122.820 0.098 0.000 2.371 60 A HA 0.784 5.107 4.320 0.006 0.000 0.257 60 A C -0.481 177.172 177.584 0.115 0.000 1.089 60 A CA 0.264 52.396 52.037 0.158 0.000 0.794 60 A CB 0.492 19.490 19.000 -0.003 0.000 1.029 60 A HN 0.944 nan 8.150 nan 0.000 0.488 61 A N 1.603 124.516 122.820 0.154 0.000 2.539 61 A HA 0.666 4.989 4.320 0.006 0.000 0.296 61 A C -0.057 177.585 177.584 0.097 0.000 1.073 61 A CA -0.697 51.393 52.037 0.088 0.000 0.700 61 A CB 0.597 19.632 19.000 0.058 0.000 1.296 61 A HN 1.260 nan 8.150 nan 0.000 0.405 62 N N -0.549 118.186 118.700 0.058 0.000 2.738 62 N HA -0.128 4.616 4.740 0.006 0.000 0.249 62 N C -0.298 175.254 175.510 0.070 0.000 1.047 62 N CA 1.047 54.127 53.050 0.051 0.000 0.707 62 N CB -1.497 37.014 38.487 0.039 0.000 0.937 62 N HN 0.650 nan 8.380 nan 0.000 0.545 63 V N 0.742 120.687 119.914 0.051 0.000 2.446 63 V HA 0.143 4.267 4.120 0.006 0.000 0.276 63 V C 0.969 177.065 176.094 0.002 0.000 1.030 63 V CA 0.271 62.589 62.300 0.030 0.000 1.033 63 V CB 0.915 32.706 31.823 -0.054 0.000 0.993 63 V HN 0.287 nan 8.190 nan 0.000 0.477 64 T N 4.963 119.529 114.554 0.019 0.000 2.829 64 T HA 0.414 4.767 4.350 0.006 0.000 0.280 64 T C -0.244 174.448 174.700 -0.012 0.000 0.999 64 T CA -0.964 61.136 62.100 0.001 0.000 0.983 64 T CB 1.449 70.325 68.868 0.014 0.000 0.968 64 T HN 0.549 nan 8.240 nan 0.000 0.446 65 K N 2.663 123.044 120.400 -0.031 0.000 2.278 65 K HA 0.491 4.815 4.320 0.006 0.000 0.289 65 K C 0.905 177.494 176.600 -0.018 0.000 1.080 65 K CA -0.229 56.034 56.287 -0.040 0.000 0.934 65 K CB 0.105 32.572 32.500 -0.054 0.000 1.093 65 K HN 0.796 nan 8.250 nan 0.000 0.459 66 E N 1.759 121.956 120.200 -0.006 0.000 3.099 66 E HA 0.759 5.112 4.350 0.006 0.000 0.259 66 E C -0.269 176.330 176.600 -0.002 0.000 1.274 66 E CA -0.247 56.156 56.400 0.004 0.000 1.111 66 E CB 0.687 30.400 29.700 0.021 0.000 1.327 66 E HN 0.638 nan 8.360 nan 0.000 0.652 67 A N 0.000 122.822 122.820 0.004 0.000 2.254 67 A HA 0.000 4.324 4.320 0.006 0.000 0.244 67 A CA 0.000 52.038 52.037 0.002 0.000 0.836 67 A CB 0.000 19.000 19.000 0.000 0.000 0.831 67 A HN 0.000 nan 8.150 nan 0.000 0.486