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 2v21_1_E DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.873 174.900 -0.046 0.000 0.946 2 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 3 K N 1.011 121.379 120.400 -0.054 0.000 2.270 3 K HA 0.580 4.900 4.320 0.000 0.000 0.276 3 K C -0.833 175.679 176.600 -0.146 0.000 1.023 3 K CA -0.080 56.120 56.287 -0.145 0.000 0.955 3 K CB 2.404 34.803 32.500 -0.168 0.000 0.975 3 K HN 0.034 nan 8.250 nan 0.000 0.471 4 V N 3.837 123.599 119.914 -0.253 0.000 2.588 4 V HA 0.325 4.445 4.120 0.000 0.000 0.304 4 V C -1.090 174.814 176.094 -0.318 0.000 1.042 4 V CA -0.977 61.229 62.300 -0.156 0.000 0.877 4 V CB 0.831 32.606 31.823 -0.080 0.000 0.996 4 V HN 0.574 nan 8.190 nan 0.000 0.425 5 Y N 2.282 122.573 120.300 -0.014 0.000 2.528 5 Y HA 0.685 5.235 4.550 0.000 0.000 0.335 5 Y C 0.197 175.983 175.900 -0.189 0.000 1.093 5 Y CA -0.894 57.172 58.100 -0.056 0.000 1.134 5 Y CB 1.635 40.192 38.460 0.161 0.000 1.253 5 Y HN 0.504 nan 8.280 nan 0.000 0.478 6 K N 1.341 121.528 120.400 -0.355 0.000 2.318 6 K HA 0.542 4.862 4.320 0.000 0.000 0.249 6 K C -1.574 174.709 176.600 -0.528 0.000 0.942 6 K CA -0.864 55.133 56.287 -0.484 0.000 0.808 6 K CB 1.271 33.360 32.500 -0.684 0.000 1.189 6 K HN 0.634 nan 8.250 nan 0.000 0.428 7 K N 2.112 122.385 120.400 -0.212 0.000 2.292 7 K HA 0.435 4.755 4.320 0.000 0.000 0.257 7 K C -1.341 175.267 176.600 0.013 0.000 0.940 7 K CA -0.869 55.348 56.287 -0.117 0.000 0.811 7 K CB 2.262 34.733 32.500 -0.047 0.000 1.120 7 K HN 0.207 nan 8.250 nan 0.000 0.428 8 V N 2.213 122.183 119.914 0.094 0.000 2.628 8 V HA 0.247 4.367 4.120 0.000 0.000 0.306 8 V C -0.636 175.486 176.094 0.047 0.000 1.045 8 V CA -0.745 61.620 62.300 0.108 0.000 0.905 8 V CB 1.873 33.805 31.823 0.182 0.000 0.997 8 V HN 0.742 nan 8.190 nan 0.000 0.436 9 E N 4.179 124.400 120.200 0.035 0.000 2.134 9 E HA 0.617 4.968 4.350 0.000 0.000 0.278 9 E C -1.487 175.120 176.600 0.012 0.000 0.959 9 E CA -0.368 56.045 56.400 0.022 0.000 0.783 9 E CB 1.073 30.788 29.700 0.025 0.000 1.095 9 E HN 0.525 nan 8.360 nan 0.000 0.399 10 L N 3.158 124.382 121.223 0.002 0.000 2.323 10 L HA 0.596 4.936 4.340 0.000 0.000 0.265 10 L C -0.879 175.985 176.870 -0.009 0.000 1.012 10 L CA -1.324 53.510 54.840 -0.010 0.000 0.820 10 L CB 2.199 44.241 42.059 -0.028 0.000 1.334 10 L HN 0.307 nan 8.230 nan 0.000 0.427 11 V N 0.744 120.651 119.914 -0.012 0.000 2.349 11 V HA 0.483 4.603 4.120 0.000 0.000 0.284 11 V C 0.406 176.490 176.094 -0.017 0.000 1.014 11 V CA -0.588 61.707 62.300 -0.008 0.000 0.826 11 V CB 1.218 33.041 31.823 0.001 0.000 1.009 11 V HN 0.855 nan 8.190 nan 0.000 0.431 12 G N 2.900 111.684 108.800 -0.026 0.000 2.395 12 G HA2 0.613 4.573 3.960 0.000 0.000 0.283 12 G HA3 0.613 4.573 3.960 0.000 0.000 0.283 12 G C 0.023 174.919 174.900 -0.007 0.000 1.178 12 G CA -0.038 45.043 45.100 -0.031 0.000 0.837 12 G HN 0.764 nan 8.290 nan 0.000 0.518 13 T N -1.747 112.807 114.554 0.000 0.000 2.907 13 T HA 0.766 5.116 4.350 0.000 0.000 0.292 13 T C -0.442 174.277 174.700 0.032 0.000 1.043 13 T CA -0.801 61.314 62.100 0.025 0.000 1.003 13 T CB 2.116 70.995 68.868 0.017 0.000 1.084 13 T HN 1.090 nan 8.240 nan 0.000 0.483 14 S N 0.188 115.932 115.700 0.075 0.000 2.558 14 S HA 0.303 4.774 4.470 0.000 0.000 0.277 14 S C -0.036 174.656 174.600 0.154 0.000 1.143 14 S CA -0.663 57.585 58.200 0.081 0.000 0.865 14 S CB 1.655 64.886 63.200 0.052 0.000 1.102 14 S HN 0.818 nan 8.310 nan 0.000 0.454 15 E N 1.481 121.747 120.200 0.111 0.000 2.481 15 E HA 0.031 4.381 4.350 0.000 0.000 0.195 15 E C 0.962 177.679 176.600 0.195 0.000 1.047 15 E CA 0.244 56.717 56.400 0.122 0.000 0.867 15 E CB 0.248 29.980 29.700 0.053 0.000 0.858 15 E HN 0.553 nan 8.360 nan 0.000 0.513 16 E N 0.303 120.595 120.200 0.154 0.000 2.057 16 E HA 0.101 4.451 4.350 0.000 0.000 0.190 16 E C 1.100 177.711 176.600 0.020 0.000 0.969 16 E CA 0.753 57.205 56.400 0.087 0.000 0.812 16 E CB 0.613 30.325 29.700 0.020 0.000 0.777 16 E HN 0.185 nan 8.360 nan 0.000 0.455 17 G N -0.664 108.055 108.800 -0.135 0.000 2.325 17 G HA2 0.198 4.158 3.960 0.000 0.000 0.295 17 G HA3 0.198 4.158 3.960 0.000 0.000 0.295 17 G C 0.076 174.675 174.900 -0.503 0.000 1.274 17 G CA -0.625 44.115 45.100 -0.600 0.000 0.857 17 G HN 0.021 nan 8.290 nan 0.000 0.499 18 L N -0.268 120.660 121.223 -0.492 0.000 2.095 18 L HA 0.090 4.431 4.340 0.000 0.000 0.204 18 L C 2.768 179.549 176.870 -0.149 0.000 1.080 18 L CA 1.372 56.052 54.840 -0.266 0.000 0.759 18 L CB -0.311 41.628 42.059 -0.199 0.000 0.914 18 L HN 0.611 nan 8.230 nan 0.000 0.439 19 E N 0.581 120.702 120.200 -0.133 0.000 2.077 19 E HA -0.190 4.160 4.350 0.000 0.000 0.193 19 E C 2.278 178.819 176.600 -0.098 0.000 0.989 19 E CA 1.419 57.762 56.400 -0.094 0.000 0.800 19 E CB -0.288 29.372 29.700 -0.066 0.000 0.746 19 E HN 0.435 nan 8.360 nan 0.000 0.452 20 A N 0.939 123.703 122.820 -0.093 0.000 1.933 20 A HA -0.090 4.230 4.320 0.000 0.000 0.218 20 A C 2.362 179.907 177.584 -0.066 0.000 1.175 20 A CA 1.756 53.752 52.037 -0.069 0.000 0.628 20 A CB -0.832 18.138 19.000 -0.049 0.000 0.814 20 A HN 0.291 nan 8.150 nan 0.000 0.444 21 A N 0.027 122.809 122.820 -0.064 0.000 1.902 21 A HA -0.110 4.210 4.320 0.000 0.000 0.217 21 A C 2.123 179.655 177.584 -0.087 0.000 1.181 21 A CA 1.594 53.604 52.037 -0.044 0.000 0.623 21 A CB -0.613 18.383 19.000 -0.007 0.000 0.818 21 A HN 0.504 nan 8.150 nan 0.000 0.443 22 I N -0.561 119.929 120.570 -0.134 0.000 2.179 22 I HA -0.277 3.893 4.170 0.000 0.000 0.242 22 I C 2.724 178.702 176.117 -0.232 0.000 1.088 22 I CA 1.270 62.429 61.300 -0.235 0.000 1.357 22 I CB -0.379 37.416 38.000 -0.341 0.000 1.051 22 I HN 0.364 nan 8.210 nan 0.000 0.409 23 Q N 0.574 120.271 119.800 -0.171 0.000 2.170 23 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 23 Q C 2.457 178.396 176.000 -0.102 0.000 0.976 23 Q CA 1.731 57.455 55.803 -0.132 0.000 0.858 23 Q CB -0.359 28.326 28.738 -0.089 0.000 0.907 23 Q HN 0.589 nan 8.270 nan 0.000 0.433 24 A N 1.229 123.998 122.820 -0.086 0.000 1.902 24 A HA -0.104 4.216 4.320 0.000 0.000 0.217 24 A C 2.364 179.903 177.584 -0.074 0.000 1.181 24 A CA 1.830 53.828 52.037 -0.065 0.000 0.623 24 A CB -0.644 18.329 19.000 -0.046 0.000 0.818 24 A HN 0.377 nan 8.150 nan 0.000 0.443 25 A N -0.162 122.602 122.820 -0.093 0.000 1.877 25 A HA -0.054 4.266 4.320 0.000 0.000 0.216 25 A C 2.171 179.691 177.584 -0.106 0.000 1.186 25 A CA 1.538 53.517 52.037 -0.096 0.000 0.620 25 A CB -0.640 18.294 19.000 -0.110 0.000 0.822 25 A HN 0.473 nan 8.150 nan 0.000 0.443 26 L N -0.902 120.240 121.223 -0.134 0.000 2.093 26 L HA -0.172 4.168 4.340 0.000 0.000 0.208 26 L C 3.097 179.915 176.870 -0.087 0.000 1.085 26 L CA 0.965 55.734 54.840 -0.117 0.000 0.755 26 L CB -0.680 41.296 42.059 -0.138 0.000 0.904 26 L HN 0.461 nan 8.230 nan 0.000 0.435 27 A N 0.453 123.226 122.820 -0.079 0.000 1.877 27 A HA -0.258 4.062 4.320 0.000 0.000 0.216 27 A C 2.374 179.920 177.584 -0.064 0.000 1.186 27 A CA 1.932 53.931 52.037 -0.062 0.000 0.620 27 A CB -0.471 18.497 19.000 -0.053 0.000 0.822 27 A HN 0.287 nan 8.150 nan 0.000 0.443 28 R N 0.231 120.692 120.500 -0.066 0.000 2.092 28 R HA 0.043 4.383 4.340 0.000 0.000 0.231 28 R C 2.108 178.359 176.300 -0.082 0.000 1.119 28 R CA 1.852 57.913 56.100 -0.065 0.000 0.970 28 R CB -1.017 29.249 30.300 -0.057 0.000 0.864 28 R HN 0.377 nan 8.270 nan 0.000 0.440 29 A N 1.495 124.258 122.820 -0.094 0.000 1.908 29 A HA -0.215 4.105 4.320 0.000 0.000 0.218 29 A C 2.079 179.576 177.584 -0.144 0.000 1.181 29 A CA 1.870 53.833 52.037 -0.124 0.000 0.627 29 A CB -0.614 18.312 19.000 -0.123 0.000 0.818 29 A HN 0.572 nan 8.150 nan 0.000 0.445 30 R N -0.336 120.096 120.500 -0.113 0.000 2.276 30 R HA 0.060 4.400 4.340 0.000 0.000 0.203 30 R C 1.545 177.782 176.300 -0.105 0.000 1.017 30 R CA 1.214 57.247 56.100 -0.111 0.000 1.010 30 R CB -0.252 30.002 30.300 -0.077 0.000 0.900 30 R HN 0.416 nan 8.270 nan 0.000 0.469 31 K N 0.090 120.434 120.400 -0.093 0.000 2.148 31 K HA -0.022 4.298 4.320 0.000 0.000 0.204 31 K C 1.245 177.789 176.600 -0.093 0.000 1.050 31 K CA 1.664 57.902 56.287 -0.080 0.000 0.942 31 K CB 0.126 32.586 32.500 -0.065 0.000 0.724 31 K HN 0.117 nan 8.250 nan 0.000 0.446 32 T N 0.181 114.665 114.554 -0.118 0.000 2.999 32 T HA 0.233 4.583 4.350 0.000 0.000 0.247 32 T C 0.282 174.871 174.700 -0.185 0.000 1.012 32 T CA -0.110 61.914 62.100 -0.126 0.000 1.048 32 T CB 0.439 69.242 68.868 -0.108 0.000 1.020 32 T HN -0.082 nan 8.240 nan 0.000 0.478 33 L N 2.044 123.108 121.223 -0.265 0.000 2.334 33 L HA 0.596 4.936 4.340 0.000 0.000 0.275 33 L C 0.116 176.787 176.870 -0.332 0.000 1.036 33 L CA -0.878 53.703 54.840 -0.432 0.000 0.807 33 L CB 1.435 43.041 42.059 -0.754 0.000 1.231 33 L HN -0.083 nan 8.230 nan 0.000 0.438 34 R N 0.791 121.106 120.500 -0.307 0.000 2.832 34 R HA 0.440 4.780 4.340 0.000 0.000 0.271 34 R C -0.691 175.526 176.300 -0.139 0.000 0.996 34 R CA -0.977 54.941 56.100 -0.303 0.000 0.977 34 R CB 1.247 31.298 30.300 -0.415 0.000 1.168 34 R HN 0.664 nan 8.270 nan 0.000 0.482 35 H N 0.171 119.284 119.070 0.073 0.000 2.826 35 H HA -0.150 4.406 4.556 0.000 0.000 0.306 35 H C -0.530 174.933 175.328 0.225 0.000 1.235 35 H CA 0.270 56.408 56.048 0.150 0.000 1.150 35 H CB -1.751 28.114 29.762 0.172 0.000 1.409 35 H HN 0.437 nan 8.280 nan 0.000 0.420 36 L N 1.106 122.449 121.223 0.200 0.000 2.462 36 L HA 0.007 4.347 4.340 0.000 0.000 0.272 36 L C 1.343 178.358 176.870 0.242 0.000 1.166 36 L CA 0.536 55.492 54.840 0.194 0.000 0.880 36 L CB 0.479 42.577 42.059 0.065 0.000 1.142 36 L HN 0.185 nan 8.230 nan 0.000 0.473 37 D N 1.843 122.420 120.400 0.296 0.000 2.929 37 D HA 0.096 4.736 4.640 0.000 0.000 0.291 37 D C -0.199 176.347 176.300 0.409 0.000 1.086 37 D CA 0.567 54.797 54.000 0.382 0.000 0.971 37 D CB 0.607 41.749 40.800 0.569 0.000 1.275 37 D HN 0.554 nan 8.370 nan 0.000 0.469 38 W N 0.999 122.366 121.300 0.111 0.000 3.042 38 W HA 0.577 5.237 4.660 0.000 0.000 0.342 38 W C -1.778 174.831 176.519 0.151 0.000 1.240 38 W CA -1.305 56.065 57.345 0.042 0.000 1.166 38 W CB 0.453 29.861 29.460 -0.087 0.000 1.469 38 W HN -0.159 nan 8.180 nan 0.000 0.579 39 F N -0.123 119.851 119.950 0.041 0.000 2.613 39 F HA 0.814 5.341 4.527 0.000 0.000 0.314 39 F C -1.154 174.720 175.800 0.125 0.000 1.075 39 F CA -1.644 56.311 58.000 -0.075 0.000 0.945 39 F CB 2.106 41.082 39.000 -0.040 0.000 1.310 39 F HN 0.482 nan 8.300 nan 0.000 0.467 40 E N 1.792 122.150 120.200 0.262 0.000 2.260 40 E HA 0.442 4.792 4.350 0.000 0.000 0.266 40 E C -1.511 175.230 176.600 0.235 0.000 0.887 40 E CA -1.092 55.432 56.400 0.207 0.000 0.777 40 E CB 2.821 32.637 29.700 0.192 0.000 1.205 40 E HN 0.536 nan 8.360 nan 0.000 0.414 41 V N 4.507 124.564 119.914 0.238 0.000 2.470 41 V HA 0.009 4.129 4.120 0.000 0.000 0.276 41 V C 1.020 177.180 176.094 0.110 0.000 1.040 41 V CA 0.159 62.563 62.300 0.175 0.000 1.008 41 V CB 0.771 32.695 31.823 0.168 0.000 0.990 41 V HN 0.639 nan 8.190 nan 0.000 0.477 42 K N 3.144 123.596 120.400 0.086 0.000 2.276 42 K HA 0.270 4.590 4.320 0.000 0.000 0.198 42 K C 0.532 177.164 176.600 0.054 0.000 1.052 42 K CA 0.408 56.734 56.287 0.065 0.000 0.984 42 K CB 0.813 33.347 32.500 0.057 0.000 0.836 42 K HN 0.794 nan 8.250 nan 0.000 0.490 43 E N -0.044 120.188 120.200 0.053 0.000 2.378 43 E HA 0.337 4.687 4.350 0.000 0.000 0.283 43 E C -1.624 175.006 176.600 0.050 0.000 0.979 43 E CA -0.344 56.083 56.400 0.046 0.000 0.795 43 E CB 1.624 31.346 29.700 0.038 0.000 1.221 43 E HN -0.084 nan 8.360 nan 0.000 0.428 44 I N 4.886 125.487 120.570 0.052 0.000 2.410 44 I HA 0.522 4.692 4.170 0.000 0.000 0.286 44 I C -0.022 176.133 176.117 0.063 0.000 1.009 44 I CA -0.498 60.841 61.300 0.065 0.000 1.111 44 I CB 1.189 39.233 38.000 0.073 0.000 1.262 44 I HN 0.490 nan 8.210 nan 0.000 0.443 45 R N 4.434 124.973 120.500 0.064 0.000 2.962 45 R HA 0.982 5.322 4.340 0.000 0.000 0.256 45 R C -0.675 175.646 176.300 0.035 0.000 1.199 45 R CA -1.201 54.925 56.100 0.043 0.000 1.012 45 R CB 2.029 32.344 30.300 0.024 0.000 1.289 45 R HN 0.618 nan 8.270 nan 0.000 0.462 46 G N -0.288 108.506 108.800 -0.010 0.000 2.451 46 G HA2 0.386 4.347 3.960 0.000 0.000 0.292 46 G HA3 0.386 4.347 3.960 0.000 0.000 0.292 46 G C -1.319 173.537 174.900 -0.073 0.000 1.427 46 G CA -0.388 44.676 45.100 -0.059 0.000 0.792 46 G HN 0.778 nan 8.290 nan 0.000 0.498 47 T N -1.582 112.915 114.554 -0.096 0.000 2.943 47 T HA 0.776 5.126 4.350 0.000 0.000 0.284 47 T C -0.097 174.540 174.700 -0.105 0.000 1.015 47 T CA -0.640 61.412 62.100 -0.079 0.000 1.042 47 T CB 1.636 70.468 68.868 -0.060 0.000 1.055 47 T HN 0.524 nan 8.240 nan 0.000 0.500 48 I N 1.188 121.712 120.570 -0.076 0.000 2.474 48 I HA 0.641 4.811 4.170 0.000 0.000 0.294 48 I C 0.792 176.874 176.117 -0.057 0.000 1.005 48 I CA -0.829 60.426 61.300 -0.075 0.000 1.113 48 I CB 1.918 39.884 38.000 -0.056 0.000 1.289 48 I HN 0.961 nan 8.210 nan 0.000 0.436 49 G N 2.830 111.596 108.800 -0.057 0.000 3.175 49 G HA2 0.251 4.211 3.960 0.000 0.000 0.255 49 G HA3 0.251 4.211 3.960 0.000 0.000 0.255 49 G C 0.299 175.180 174.900 -0.032 0.000 1.352 49 G CA -0.265 44.811 45.100 -0.041 0.000 1.037 49 G HN 0.662 nan 8.290 nan 0.000 0.556 50 E N -1.038 119.147 120.200 -0.024 0.000 2.204 50 E HA -0.007 4.343 4.350 0.000 0.000 0.194 50 E C 1.806 178.396 176.600 -0.017 0.000 0.989 50 E CA 1.012 57.401 56.400 -0.018 0.000 0.824 50 E CB -0.046 29.645 29.700 -0.014 0.000 0.756 50 E HN 0.387 nan 8.360 nan 0.000 0.477 51 A N 0.209 123.017 122.820 -0.020 0.000 2.610 51 A HA 0.510 4.830 4.320 0.000 0.000 0.286 51 A C 0.737 178.307 177.584 -0.023 0.000 1.306 51 A CA 0.539 52.567 52.037 -0.016 0.000 0.942 51 A CB -0.015 18.978 19.000 -0.011 0.000 1.112 51 A HN 0.393 nan 8.150 nan 0.000 0.527 52 G N -0.931 107.849 108.800 -0.033 0.000 2.503 52 G HA2 -0.133 3.827 3.960 0.000 0.000 0.235 52 G HA3 -0.133 3.827 3.960 0.000 0.000 0.235 52 G C -0.017 174.832 174.900 -0.085 0.000 1.179 52 G CA -0.378 44.694 45.100 -0.046 0.000 0.944 52 G HN 0.888 nan 8.290 nan 0.000 0.580 53 V N 2.660 122.495 119.914 -0.131 0.000 2.509 53 V HA 0.185 4.305 4.120 0.000 0.000 0.297 53 V C 1.806 177.776 176.094 -0.206 0.000 1.014 53 V CA 1.888 64.029 62.300 -0.264 0.000 1.127 53 V CB 1.129 32.619 31.823 -0.555 0.000 0.925 53 V HN 0.879 nan 8.190 nan 0.000 0.480 54 K N 3.913 124.203 120.400 -0.183 0.000 2.063 54 K HA 0.125 4.445 4.320 0.000 0.000 0.204 54 K C 0.703 177.226 176.600 -0.129 0.000 1.039 54 K CA 0.679 56.895 56.287 -0.117 0.000 0.957 54 K CB 0.365 32.816 32.500 -0.083 0.000 0.764 54 K HN 0.766 nan 8.250 nan 0.000 0.447 55 E N -0.280 119.817 120.200 -0.172 0.000 2.263 55 E HA 0.179 4.529 4.350 0.000 0.000 0.268 55 E C -1.734 174.760 176.600 -0.177 0.000 0.884 55 E CA -0.665 55.667 56.400 -0.113 0.000 0.766 55 E CB 1.086 30.758 29.700 -0.048 0.000 1.196 55 E HN 0.066 nan 8.360 nan 0.000 0.416 56 Y N 2.091 122.385 120.300 -0.009 0.000 2.319 56 Y HA 0.207 4.757 4.550 0.000 0.000 0.328 56 Y C 0.250 176.143 175.900 -0.012 0.000 1.133 56 Y CA -0.030 58.065 58.100 -0.008 0.000 1.265 56 Y CB 1.157 39.611 38.460 -0.009 0.000 1.218 56 Y HN 0.333 nan 8.280 nan 0.000 0.508 57 Q N 2.561 122.442 119.800 0.135 0.000 2.309 57 Q HA 0.527 4.867 4.340 0.000 0.000 0.270 57 Q C -1.483 174.557 176.000 0.067 0.000 1.023 57 Q CA -0.774 55.072 55.803 0.072 0.000 0.758 57 Q CB 2.388 31.147 28.738 0.035 0.000 1.247 57 Q HN 0.415 nan 8.270 nan 0.000 0.455 58 V N 3.361 123.300 119.914 0.043 0.000 2.334 58 V HA 0.271 4.391 4.120 0.000 0.000 0.281 58 V C -0.106 175.997 176.094 0.015 0.000 1.016 58 V CA -0.762 61.555 62.300 0.029 0.000 0.832 58 V CB 1.494 33.320 31.823 0.004 0.000 0.999 58 V HN 0.532 nan 8.190 nan 0.000 0.439 59 V N 6.734 126.664 119.914 0.027 0.000 2.488 59 V HA 0.405 4.525 4.120 0.000 0.000 0.277 59 V C -0.142 175.974 176.094 0.036 0.000 1.046 59 V CA -0.160 62.155 62.300 0.026 0.000 0.986 59 V CB 1.233 33.073 31.823 0.029 0.000 0.989 59 V HN 0.596 nan 8.190 nan 0.000 0.475 60 L N 4.973 126.213 121.223 0.028 0.000 2.455 60 L HA 0.562 4.902 4.340 0.000 0.000 0.264 60 L C -0.388 176.506 176.870 0.040 0.000 0.968 60 L CA -0.209 54.659 54.840 0.046 0.000 0.827 60 L CB 2.341 44.398 42.059 -0.004 0.000 1.317 60 L HN 0.669 nan 8.230 nan 0.000 0.407 61 E N 2.744 122.981 120.200 0.061 0.000 2.197 61 E HA 0.563 4.913 4.350 0.000 0.000 0.281 61 E C -1.272 175.304 176.600 -0.040 0.000 0.995 61 E CA -0.597 55.813 56.400 0.017 0.000 0.808 61 E CB 2.044 31.762 29.700 0.030 0.000 1.093 61 E HN 0.351 nan 8.360 nan 0.000 0.394 62 V N 2.726 122.587 119.914 -0.089 0.000 2.409 62 V HA 0.474 4.594 4.120 0.000 0.000 0.291 62 V C 0.326 176.245 176.094 -0.292 0.000 1.020 62 V CA -0.713 61.495 62.300 -0.154 0.000 0.848 62 V CB 1.705 33.508 31.823 -0.034 0.000 0.990 62 V HN 0.760 nan 8.190 nan 0.000 0.430 63 G N 4.565 112.845 108.800 -0.866 0.000 2.343 63 G HA2 0.749 4.709 3.960 0.000 0.000 0.319 63 G HA3 0.749 4.709 3.960 0.000 0.000 0.319 63 G C -1.048 173.611 174.900 -0.401 0.000 1.126 63 G CA -0.362 43.959 45.100 -1.299 0.000 0.889 63 G HN 0.723 nan 8.290 nan 0.000 0.457 64 F N 0.102 119.988 119.950 -0.107 0.000 2.631 64 F HA 0.697 5.224 4.527 0.000 0.000 0.308 64 F C -0.323 175.672 175.800 0.325 0.000 1.097 64 F CA -1.724 56.379 58.000 0.171 0.000 0.952 64 F CB 1.665 40.711 39.000 0.076 0.000 1.307 64 F HN 0.512 nan 8.300 nan 0.000 0.450 65 R N 2.907 123.659 120.500 0.419 0.000 2.442 65 R HA 0.480 4.820 4.340 0.000 0.000 0.291 65 R C -1.017 175.314 176.300 0.051 0.000 1.069 65 R CA -0.399 55.690 56.100 -0.019 0.000 1.022 65 R CB 0.529 30.749 30.300 -0.134 0.000 0.976 65 R HN 0.878 nan 8.270 nan 0.000 0.443 66 L N 3.836 124.985 121.223 -0.123 0.000 2.371 66 L HA 0.210 4.550 4.340 0.000 0.000 0.272 66 L C 0.443 177.290 176.870 -0.038 0.000 1.124 66 L CA -0.119 54.712 54.840 -0.014 0.000 0.816 66 L CB 1.314 43.333 42.059 -0.066 0.000 1.129 66 L HN 0.658 nan 8.230 nan 0.000 0.448 67 E N 1.490 121.714 120.200 0.040 0.000 2.318 67 E HA 0.153 4.503 4.350 0.000 0.000 0.265 67 E C -0.459 176.136 176.600 -0.008 0.000 1.069 67 E CA -0.613 55.793 56.400 0.010 0.000 0.893 67 E CB 0.633 30.382 29.700 0.082 0.000 1.076 67 E HN 0.581 nan 8.360 nan 0.000 0.414 68 E N -0.644 119.544 120.200 -0.020 0.000 2.504 68 E HA -0.272 4.078 4.350 0.000 0.000 0.183 68 E C -0.489 176.098 176.600 -0.022 0.000 1.857 68 E CA 0.738 57.128 56.400 -0.017 0.000 0.670 68 E CB -2.117 27.583 29.700 -0.000 0.000 1.024 68 E HN 0.721 nan 8.360 nan 0.000 0.322 69 T N 0.000 114.534 114.554 -0.034 0.000 0.000 69 T HA 0.000 4.350 4.350 0.000 0.000 0.000 69 T CA 0.000 nan 62.100 nan 0.000 0.000 69 T CB 0.000 nan 68.868 nan 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000