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 1gtf_1_P DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.728 174.700 0.047 0.000 0.000 5 T CA 0.000 62.121 62.100 0.036 0.000 0.000 5 T CB 0.000 68.881 68.868 0.021 0.000 0.000 6 N N 1.679 120.412 118.700 0.054 0.000 2.320 6 N HA 0.323 5.063 4.740 0.000 0.000 0.237 6 N C -0.168 175.401 175.510 0.097 0.000 1.129 6 N CA -0.053 53.039 53.050 0.071 0.000 0.854 6 N CB 0.472 38.992 38.487 0.056 0.000 1.083 6 N HN 0.466 nan 8.380 nan 0.000 0.504 7 S N 0.108 115.876 115.700 0.112 0.000 2.589 7 S HA 0.050 4.520 4.470 0.000 0.000 0.265 7 S C 0.180 174.894 174.600 0.190 0.000 1.342 7 S CA -0.267 58.019 58.200 0.143 0.000 1.005 7 S CB 0.885 64.186 63.200 0.168 0.000 0.909 7 S HN 0.270 nan 8.310 nan 0.000 0.555 8 D N 0.495 121.010 120.400 0.191 0.000 2.361 8 D HA 0.357 4.997 4.640 0.000 0.000 0.239 8 D C -0.393 176.012 176.300 0.175 0.000 1.200 8 D CA 0.452 54.528 54.000 0.126 0.000 0.915 8 D CB 0.450 41.316 40.800 0.110 0.000 1.170 8 D HN 0.387 nan 8.370 nan 0.000 0.444 9 F N -1.175 118.767 119.950 -0.015 0.000 2.629 9 F HA 0.581 5.108 4.527 0.000 0.000 0.316 9 F C -0.879 174.840 175.800 -0.134 0.000 1.081 9 F CA -1.189 56.740 58.000 -0.118 0.000 0.954 9 F CB 0.871 39.820 39.000 -0.085 0.000 1.337 9 F HN 0.085 nan 8.300 nan 0.000 0.474 10 V N -0.050 119.876 119.914 0.018 0.000 2.769 10 V HA 0.877 4.997 4.120 0.000 0.000 0.312 10 V C -1.234 174.934 176.094 0.123 0.000 1.061 10 V CA -1.047 61.230 62.300 -0.037 0.000 0.931 10 V CB 1.350 33.096 31.823 -0.129 0.000 1.010 10 V HN 0.859 nan 8.190 nan 0.000 0.433 11 V N 4.881 124.841 119.914 0.077 0.000 2.417 11 V HA 0.581 4.701 4.120 0.000 0.000 0.291 11 V C -0.266 175.838 176.094 0.017 0.000 1.024 11 V CA -0.252 62.103 62.300 0.092 0.000 0.861 11 V CB 1.283 33.184 31.823 0.130 0.000 0.985 11 V HN 0.814 nan 8.190 nan 0.000 0.436 12 I N 4.744 125.329 120.570 0.025 0.000 2.447 12 I HA 0.472 4.642 4.170 0.000 0.000 0.287 12 I C -0.245 175.905 176.117 0.056 0.000 1.023 12 I CA -0.416 60.895 61.300 0.019 0.000 1.083 12 I CB 1.797 39.792 38.000 -0.008 0.000 1.245 12 I HN 0.503 nan 8.210 nan 0.000 0.434 13 K N 5.771 126.235 120.400 0.106 0.000 2.307 13 K HA 0.751 5.071 4.320 0.000 0.000 0.263 13 K C -0.456 176.195 176.600 0.085 0.000 0.973 13 K CA -0.531 55.821 56.287 0.108 0.000 0.846 13 K CB 1.447 34.042 32.500 0.158 0.000 1.100 13 K HN 0.719 nan 8.250 nan 0.000 0.438 14 A N 5.014 127.861 122.820 0.046 0.000 2.450 14 A HA 0.209 4.529 4.320 0.000 0.000 0.255 14 A C 0.513 178.116 177.584 0.031 0.000 1.096 14 A CA -0.229 51.827 52.037 0.032 0.000 0.778 14 A CB 0.027 19.035 19.000 0.014 0.000 1.031 14 A HN 0.941 nan 8.150 nan 0.000 0.494 15 L N 1.339 122.581 121.223 0.032 0.000 2.640 15 L HA 0.237 4.577 4.340 0.000 0.000 0.230 15 L C 0.763 177.640 176.870 0.012 0.000 1.123 15 L CA 0.270 55.124 54.840 0.023 0.000 0.900 15 L CB -0.351 41.728 42.059 0.033 0.000 1.146 15 L HN 0.975 nan 8.230 nan 0.000 0.484 16 E N -2.221 117.985 120.200 0.010 0.000 2.437 16 E HA 0.257 4.607 4.350 0.000 0.000 0.280 16 E C -1.539 175.063 176.600 0.002 0.000 1.044 16 E CA -0.965 55.438 56.400 0.005 0.000 0.826 16 E CB 1.075 30.778 29.700 0.005 0.000 1.358 16 E HN -0.234 nan 8.360 nan 0.000 0.459 17 D N -0.230 120.170 120.400 0.000 0.000 2.372 17 D HA 0.357 4.997 4.640 0.000 0.000 0.243 17 D C 0.913 177.211 176.300 -0.005 0.000 1.121 17 D CA 1.672 55.671 54.000 -0.002 0.000 0.898 17 D CB 1.173 41.972 40.800 -0.002 0.000 1.202 17 D HN 0.855 nan 8.370 nan 0.000 0.428 18 G N 0.487 109.283 108.800 -0.008 0.000 2.136 18 G HA2 -0.245 3.716 3.960 0.000 0.000 0.242 18 G HA3 -0.245 3.716 3.960 0.000 0.000 0.242 18 G C 0.325 175.215 174.900 -0.018 0.000 0.989 18 G CA 0.024 45.116 45.100 -0.013 0.000 0.682 18 G HN 0.484 nan 8.290 nan 0.000 0.522 19 V N 1.168 121.072 119.914 -0.017 0.000 2.673 19 V HA 0.157 4.277 4.120 0.000 0.000 0.303 19 V C 0.780 176.848 176.094 -0.043 0.000 1.046 19 V CA 0.217 62.504 62.300 -0.023 0.000 1.126 19 V CB 0.963 32.778 31.823 -0.014 0.000 0.934 19 V HN 0.441 nan 8.190 nan 0.000 0.487 20 N N 3.372 122.036 118.700 -0.060 0.000 2.392 20 N HA 0.438 5.178 4.740 0.000 0.000 0.283 20 N C -1.163 174.275 175.510 -0.120 0.000 1.003 20 N CA -0.497 52.492 53.050 -0.101 0.000 0.892 20 N CB 2.233 40.649 38.487 -0.118 0.000 1.193 20 N HN 0.380 nan 8.380 nan 0.000 0.487 21 V N 4.678 124.513 119.914 -0.132 0.000 2.313 21 V HA 0.416 4.536 4.120 0.000 0.000 0.278 21 V C 0.110 176.082 176.094 -0.203 0.000 1.017 21 V CA -0.506 61.714 62.300 -0.133 0.000 0.823 21 V CB 0.733 32.507 31.823 -0.082 0.000 1.010 21 V HN 0.529 nan 8.190 nan 0.000 0.443 22 I N 3.995 124.397 120.570 -0.280 0.000 2.354 22 I HA 0.564 4.734 4.170 0.000 0.000 0.292 22 I C 0.896 176.803 176.117 -0.351 0.000 0.989 22 I CA -0.348 60.678 61.300 -0.456 0.000 1.188 22 I CB 1.761 39.278 38.000 -0.805 0.000 1.342 22 I HN 0.652 nan 8.210 nan 0.000 0.457 23 G N 6.874 115.450 108.800 -0.372 0.000 2.320 23 G HA2 0.573 4.533 3.960 0.000 0.000 0.300 23 G HA3 0.573 4.533 3.960 0.000 0.000 0.300 23 G C -0.748 174.002 174.900 -0.250 0.000 1.126 23 G CA -0.355 44.575 45.100 -0.283 0.000 0.896 23 G HN 0.269 nan 8.290 nan 0.000 0.436 24 L N 2.055 123.320 121.223 0.070 0.000 2.325 24 L HA 0.393 4.733 4.340 0.000 0.000 0.279 24 L C 1.286 178.372 176.870 0.360 0.000 1.054 24 L CA -0.488 54.496 54.840 0.240 0.000 0.804 24 L CB 1.538 43.735 42.059 0.230 0.000 1.200 24 L HN 0.641 nan 8.230 nan 0.000 0.436 25 T N 0.200 114.980 114.554 0.377 0.000 2.916 25 T HA 0.226 4.576 4.350 0.000 0.000 0.303 25 T C 0.348 175.159 174.700 0.185 0.000 1.025 25 T CA -0.671 61.618 62.100 0.314 0.000 1.142 25 T CB 0.374 69.381 68.868 0.232 0.000 0.947 25 T HN 0.558 nan 8.240 nan 0.000 0.544 26 R N 1.632 122.210 120.500 0.130 0.000 2.543 26 R HA 0.498 4.838 4.340 0.000 0.000 0.277 26 R C 0.830 177.153 176.300 0.039 0.000 1.074 26 R CA 1.014 57.152 56.100 0.064 0.000 1.076 26 R CB -0.367 29.943 30.300 0.017 0.000 0.993 26 R HN 1.177 nan 8.270 nan 0.000 0.459 27 G N 1.343 110.159 108.800 0.027 0.000 2.318 27 G HA2 -0.060 3.900 3.960 0.000 0.000 0.367 27 G HA3 -0.060 3.900 3.960 0.000 0.000 0.367 27 G C 0.060 174.973 174.900 0.021 0.000 1.260 27 G CA -0.146 44.963 45.100 0.015 0.000 1.055 27 G HN 0.698 nan 8.290 nan 0.000 0.484 28 A N -0.754 122.076 122.820 0.017 0.000 2.014 28 A HA 0.340 4.660 4.320 0.000 0.000 0.218 28 A C 1.027 178.624 177.584 0.023 0.000 1.163 28 A CA 2.406 54.453 52.037 0.016 0.000 0.652 28 A CB -0.337 18.669 19.000 0.011 0.000 0.808 28 A HN 0.767 nan 8.150 nan 0.000 0.449 29 D N -0.801 119.618 120.400 0.032 0.000 2.225 29 D HA 0.478 5.118 4.640 0.000 0.000 0.249 29 D C -0.851 175.485 176.300 0.059 0.000 1.052 29 D CA 0.320 54.343 54.000 0.039 0.000 0.909 29 D CB 1.078 41.903 40.800 0.043 0.000 1.186 29 D HN -0.047 nan 8.370 nan 0.000 0.431 30 T N 3.703 118.291 114.554 0.057 0.000 3.150 30 T HA 0.375 4.725 4.350 0.000 0.000 0.383 30 T C -0.109 174.639 174.700 0.080 0.000 1.313 30 T CA -0.769 61.383 62.100 0.087 0.000 1.235 30 T CB 0.257 69.171 68.868 0.077 0.000 1.088 30 T HN 0.376 nan 8.240 nan 0.000 0.556 31 R N 0.628 121.199 120.500 0.120 0.000 2.960 31 R HA 0.775 5.115 4.340 0.000 0.000 0.249 31 R C -1.160 175.320 176.300 0.299 0.000 1.192 31 R CA -0.980 55.168 56.100 0.079 0.000 1.035 31 R CB 0.860 31.187 30.300 0.045 0.000 1.234 31 R HN 0.064 nan 8.270 nan 0.000 0.493 32 F N 1.644 121.620 119.950 0.043 0.000 2.396 32 F HA 0.231 4.758 4.527 0.000 0.000 0.343 32 F C 1.206 177.037 175.800 0.051 0.000 1.104 32 F CA -0.985 57.014 58.000 -0.001 0.000 1.161 32 F CB 0.964 39.941 39.000 -0.038 0.000 1.146 32 F HN 0.821 nan 8.300 nan 0.000 0.522 33 H N -0.791 118.425 119.070 0.244 0.000 2.855 33 H HA 0.252 4.808 4.556 0.000 0.000 0.259 33 H C -0.395 175.053 175.328 0.201 0.000 0.972 33 H CA 0.242 56.400 56.048 0.184 0.000 1.213 33 H CB 0.288 30.143 29.762 0.156 0.000 1.451 33 H HN 0.544 nan 8.280 nan 0.000 0.484 34 H N -0.190 118.629 119.070 -0.419 0.000 3.038 34 H HA 0.536 5.092 4.556 0.000 0.000 0.362 34 H C -1.596 173.577 175.328 -0.258 0.000 1.167 34 H CA -0.729 55.197 56.048 -0.203 0.000 1.197 34 H CB 2.195 31.896 29.762 -0.103 0.000 1.840 34 H HN 0.184 nan 8.280 nan 0.000 0.540 35 S N 3.242 118.442 115.700 -0.834 0.000 2.596 35 S HA 0.344 4.814 4.470 0.000 0.000 0.318 35 S C -1.038 173.122 174.600 -0.734 0.000 1.097 35 S CA -0.707 57.112 58.200 -0.635 0.000 1.080 35 S CB 0.850 63.824 63.200 -0.376 0.000 0.991 35 S HN 0.639 nan 8.310 nan 0.000 0.471 36 E N 3.409 123.378 120.200 -0.384 0.000 2.146 36 E HA 0.419 4.769 4.350 0.000 0.000 0.282 36 E C -1.130 175.408 176.600 -0.104 0.000 0.989 36 E CA -0.413 55.907 56.400 -0.134 0.000 0.799 36 E CB 0.696 30.435 29.700 0.064 0.000 1.088 36 E HN 0.420 nan 8.360 nan 0.000 0.397 37 K N 3.695 124.051 120.400 -0.074 0.000 2.248 37 K HA 0.412 4.732 4.320 0.000 0.000 0.281 37 K C -0.720 175.865 176.600 -0.025 0.000 1.054 37 K CA -0.166 56.090 56.287 -0.052 0.000 0.903 37 K CB 0.779 33.252 32.500 -0.045 0.000 1.077 37 K HN 0.477 nan 8.250 nan 0.000 0.474 38 L N 2.728 123.938 121.223 -0.023 0.000 2.334 38 L HA 0.416 4.757 4.340 0.000 0.000 0.276 38 L C -0.198 176.667 176.870 -0.007 0.000 1.014 38 L CA -1.028 53.806 54.840 -0.011 0.000 0.815 38 L CB 1.599 43.653 42.059 -0.009 0.000 1.268 38 L HN 0.554 nan 8.230 nan 0.000 0.428 39 D N 1.543 121.941 120.400 -0.003 0.000 2.340 39 D HA 0.134 4.774 4.640 0.000 0.000 0.251 39 D C -0.083 176.217 176.300 0.000 0.000 1.080 39 D CA -0.507 53.492 54.000 -0.002 0.000 0.971 39 D CB 1.310 42.108 40.800 -0.002 0.000 1.137 39 D HN 0.285 nan 8.370 nan 0.000 0.475 40 K N 0.047 120.447 120.400 0.000 0.000 2.491 40 K HA 0.142 4.462 4.320 0.000 0.000 0.279 40 K C 0.920 177.521 176.600 0.002 0.000 1.026 40 K CA 0.910 57.198 56.287 0.002 0.000 1.070 40 K CB -0.101 32.399 32.500 -0.000 0.000 0.887 40 K HN 0.623 nan 8.250 nan 0.000 0.481 41 G N 2.925 111.728 108.800 0.005 0.000 2.241 41 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 41 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 41 G C -0.225 174.679 174.900 0.007 0.000 0.998 41 G CA 0.163 45.265 45.100 0.003 0.000 0.621 41 G HN 0.693 nan 8.290 nan 0.000 0.519 42 E N 0.040 120.244 120.200 0.007 0.000 2.398 42 E HA 0.439 4.789 4.350 0.000 0.000 0.263 42 E C -0.109 176.500 176.600 0.015 0.000 1.046 42 E CA 0.033 56.438 56.400 0.007 0.000 0.908 42 E CB 1.689 31.391 29.700 0.004 0.000 0.963 42 E HN 0.157 nan 8.360 nan 0.000 0.431 43 V N 3.610 123.532 119.914 0.013 0.000 2.540 43 V HA 0.335 4.455 4.120 0.000 0.000 0.302 43 V C -0.763 175.335 176.094 0.008 0.000 1.035 43 V CA -0.805 61.508 62.300 0.021 0.000 0.873 43 V CB 1.580 33.420 31.823 0.028 0.000 0.992 43 V HN 0.414 nan 8.190 nan 0.000 0.428 44 L N 6.360 127.589 121.223 0.009 0.000 2.356 44 L HA 0.704 5.044 4.340 0.000 0.000 0.277 44 L C -0.897 175.971 176.870 -0.003 0.000 0.996 44 L CA 0.062 54.899 54.840 -0.005 0.000 0.822 44 L CB 1.552 43.607 42.059 -0.006 0.000 1.256 44 L HN 0.576 nan 8.230 nan 0.000 0.413 45 I N 5.340 125.894 120.570 -0.027 0.000 2.382 45 I HA 0.740 4.910 4.170 0.000 0.000 0.286 45 I C -0.303 175.780 176.117 -0.056 0.000 1.002 45 I CA -0.350 60.930 61.300 -0.033 0.000 1.135 45 I CB 1.654 39.575 38.000 -0.131 0.000 1.288 45 I HN 0.747 nan 8.210 nan 0.000 0.448 46 A N 6.064 128.879 122.820 -0.009 0.000 2.393 46 A HA 0.670 4.990 4.320 0.000 0.000 0.306 46 A C -0.805 176.749 177.584 -0.051 0.000 1.050 46 A CA -0.611 51.398 52.037 -0.047 0.000 0.724 46 A CB 1.375 20.331 19.000 -0.074 0.000 1.248 46 A HN 0.670 nan 8.150 nan 0.000 0.424 47 Q N 0.623 120.398 119.800 -0.041 0.000 2.227 47 Q HA 0.489 4.829 4.340 0.000 0.000 0.245 47 Q C -1.159 174.768 176.000 -0.121 0.000 0.926 47 Q CA -0.380 55.416 55.803 -0.012 0.000 0.895 47 Q CB 1.191 29.968 28.738 0.065 0.000 1.230 47 Q HN 0.649 nan 8.270 nan 0.000 0.450 48 F N 0.992 120.997 119.950 0.092 0.000 2.459 48 F HA 0.189 4.717 4.527 0.000 0.000 0.346 48 F C 1.059 176.898 175.800 0.066 0.000 1.128 48 F CA 0.212 58.256 58.000 0.073 0.000 1.268 48 F CB 0.824 39.854 39.000 0.051 0.000 1.161 48 F HN 0.504 nan 8.300 nan 0.000 0.583 49 T N -1.992 112.717 114.554 0.259 0.000 2.681 49 T HA 0.246 4.596 4.350 0.000 0.000 0.296 49 T C 0.699 175.448 174.700 0.082 0.000 1.157 49 T CA -0.711 61.477 62.100 0.146 0.000 1.025 49 T CB 1.302 70.251 68.868 0.135 0.000 1.441 49 T HN 0.628 nan 8.240 nan 0.000 0.504 50 E N -0.259 119.945 120.200 0.006 0.000 2.160 50 E HA -0.248 4.103 4.350 0.000 0.000 0.195 50 E C 1.305 177.738 176.600 -0.278 0.000 0.991 50 E CA 1.715 58.023 56.400 -0.154 0.000 0.810 50 E CB -0.197 29.350 29.700 -0.255 0.000 0.742 50 E HN 0.753 nan 8.360 nan 0.000 0.466 51 H N -1.457 117.586 119.070 -0.046 0.000 2.582 51 H HA 0.198 4.754 4.556 0.000 0.000 0.269 51 H C -0.234 175.026 175.328 -0.113 0.000 0.962 51 H CA 0.904 56.855 56.048 -0.161 0.000 1.230 51 H CB 0.953 30.508 29.762 -0.346 0.000 1.445 51 H HN -0.099 nan 8.280 nan 0.000 0.528 52 T N -0.123 114.534 114.554 0.172 0.000 2.815 52 T HA 0.218 4.568 4.350 0.000 0.000 0.289 52 T C 0.428 175.338 174.700 0.350 0.000 1.000 52 T CA -0.451 61.862 62.100 0.355 0.000 0.958 52 T CB 1.333 70.455 68.868 0.424 0.000 0.944 52 T HN 0.279 nan 8.240 nan 0.000 0.442 53 S N 0.987 116.863 115.700 0.292 0.000 2.603 53 S HA 0.668 5.138 4.470 0.000 0.000 0.232 53 S C 0.399 175.105 174.600 0.177 0.000 1.016 53 S CA -0.332 57.982 58.200 0.190 0.000 0.976 53 S CB 0.490 63.719 63.200 0.049 0.000 0.921 53 S HN 0.870 nan 8.310 nan 0.000 0.516 54 A N 0.895 123.921 122.820 0.343 0.000 2.574 54 A HA 0.781 5.101 4.320 0.000 0.000 0.297 54 A C -1.473 176.285 177.584 0.292 0.000 1.062 54 A CA -0.733 51.508 52.037 0.340 0.000 0.686 54 A CB 1.036 20.142 19.000 0.175 0.000 1.285 54 A HN 0.389 nan 8.150 nan 0.000 0.403 55 I N 1.367 122.077 120.570 0.234 0.000 2.466 55 I HA 0.400 4.570 4.170 0.000 0.000 0.289 55 I C -0.232 175.896 176.117 0.019 0.000 1.026 55 I CA -0.472 60.863 61.300 0.059 0.000 1.078 55 I CB 2.162 40.145 38.000 -0.028 0.000 1.249 55 I HN 0.688 nan 8.210 nan 0.000 0.429 56 K N 5.780 126.144 120.400 -0.060 0.000 2.206 56 K HA 0.684 5.004 4.320 0.000 0.000 0.264 56 K C -1.397 175.145 176.600 -0.098 0.000 0.967 56 K CA -0.529 55.721 56.287 -0.062 0.000 0.844 56 K CB 1.856 34.310 32.500 -0.076 0.000 1.099 56 K HN 0.387 nan 8.250 nan 0.000 0.441 57 V N 5.088 124.968 119.914 -0.057 0.000 2.384 57 V HA 0.449 4.569 4.120 0.000 0.000 0.287 57 V C -0.376 175.694 176.094 -0.040 0.000 1.020 57 V CA -0.821 61.446 62.300 -0.056 0.000 0.850 57 V CB 1.284 33.083 31.823 -0.039 0.000 0.987 57 V HN 0.763 nan 8.190 nan 0.000 0.436 58 R N 3.004 123.475 120.500 -0.048 0.000 2.494 58 R HA 0.775 5.115 4.340 0.000 0.000 0.305 58 R C 0.292 176.580 176.300 -0.020 0.000 0.959 58 R CA -0.046 56.039 56.100 -0.026 0.000 0.864 58 R CB 2.026 32.310 30.300 -0.027 0.000 1.159 58 R HN 1.125 nan 8.270 nan 0.000 0.446 59 G N 1.874 110.670 108.800 -0.007 0.000 2.541 59 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 59 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 59 G C -1.275 173.628 174.900 0.005 0.000 1.286 59 G CA -0.965 44.134 45.100 -0.002 0.000 0.894 59 G HN 0.500 nan 8.290 nan 0.000 0.575 60 K N 0.263 120.670 120.400 0.011 0.000 2.312 60 K HA 0.645 4.965 4.320 0.000 0.000 0.287 60 K C 0.234 176.852 176.600 0.031 0.000 1.062 60 K CA 0.334 56.634 56.287 0.021 0.000 0.934 60 K CB 0.420 32.933 32.500 0.021 0.000 1.027 60 K HN 1.574 nan 8.250 nan 0.000 0.478 61 A N 4.072 126.919 122.820 0.045 0.000 2.594 61 A HA 0.316 4.636 4.320 0.000 0.000 0.295 61 A C -2.184 175.469 177.584 0.115 0.000 1.071 61 A CA -0.744 51.333 52.037 0.066 0.000 0.685 61 A CB 0.831 19.851 19.000 0.032 0.000 1.285 61 A HN 0.733 nan 8.150 nan 0.000 0.405 62 Y N 1.727 122.027 120.300 -0.001 0.000 2.328 62 Y HA 0.745 5.296 4.550 0.000 0.000 0.337 62 Y C -0.821 175.081 175.900 0.004 0.000 1.008 62 Y CA -0.711 57.391 58.100 0.003 0.000 1.129 62 Y CB 0.883 39.345 38.460 0.004 0.000 1.185 62 Y HN 0.536 nan 8.280 nan 0.000 0.476 63 I N 6.671 126.950 120.570 -0.485 0.000 2.436 63 I HA 0.323 4.493 4.170 0.000 0.000 0.289 63 I C -0.997 174.829 176.117 -0.485 0.000 1.010 63 I CA -0.757 60.334 61.300 -0.349 0.000 1.098 63 I CB 1.911 39.804 38.000 -0.178 0.000 1.266 63 I HN 0.562 nan 8.210 nan 0.000 0.434 64 Q N 4.682 124.288 119.800 -0.324 0.000 2.312 64 Q HA 0.621 4.961 4.340 0.000 0.000 0.263 64 Q C -0.398 175.502 176.000 -0.167 0.000 0.995 64 Q CA -0.723 54.939 55.803 -0.236 0.000 0.853 64 Q CB 2.720 31.383 28.738 -0.126 0.000 1.300 64 Q HN 0.767 nan 8.270 nan 0.000 0.448 65 T N -2.540 111.911 114.554 -0.171 0.000 2.804 65 T HA 0.339 4.689 4.350 0.000 0.000 0.290 65 T C 0.629 175.177 174.700 -0.254 0.000 1.099 65 T CA -0.926 61.039 62.100 -0.226 0.000 1.011 65 T CB 1.456 70.217 68.868 -0.178 0.000 1.291 65 T HN 0.679 nan 8.240 nan 0.000 0.523 66 R N -0.398 119.873 120.500 -0.382 0.000 2.170 66 R HA -0.149 4.191 4.340 0.000 0.000 0.242 66 R C 1.085 177.238 176.300 -0.245 0.000 1.145 66 R CA 1.607 57.483 56.100 -0.372 0.000 0.984 66 R CB -0.422 29.577 30.300 -0.503 0.000 0.869 66 R HN 0.686 nan 8.270 nan 0.000 0.455 67 H N -1.145 117.888 119.070 -0.063 0.000 2.526 67 H HA 0.323 4.879 4.556 0.000 0.000 0.274 67 H C 0.928 176.231 175.328 -0.043 0.000 0.999 67 H CA 0.774 56.796 56.048 -0.043 0.000 1.157 67 H CB 0.680 30.422 29.762 -0.032 0.000 1.407 67 H HN 0.493 nan 8.280 nan 0.000 0.568 68 G N 0.006 108.818 108.800 0.020 0.000 2.298 68 G HA2 0.014 3.974 3.960 0.000 0.000 0.309 68 G HA3 0.014 3.974 3.960 0.000 0.000 0.309 68 G C -0.945 173.923 174.900 -0.054 0.000 1.279 68 G CA -0.415 44.684 45.100 -0.002 0.000 1.042 68 G HN 0.392 nan 8.290 nan 0.000 0.480 69 V N -1.675 118.204 119.914 -0.059 0.000 2.919 69 V HA 0.968 5.088 4.120 0.000 0.000 0.316 69 V C 0.096 176.124 176.094 -0.111 0.000 1.077 69 V CA -0.686 61.524 62.300 -0.150 0.000 0.977 69 V CB 1.763 33.511 31.823 -0.124 0.000 1.039 69 V HN 1.849 nan 8.190 nan 0.000 0.441 70 I N 0.334 120.795 120.570 -0.182 0.000 2.882 70 I HA 0.511 4.682 4.170 0.000 0.000 0.298 70 I C -1.311 174.756 176.117 -0.084 0.000 1.462 70 I CA -0.291 60.959 61.300 -0.083 0.000 1.000 70 I CB 2.496 40.464 38.000 -0.053 0.000 1.340 70 I HN 0.906 nan 8.210 nan 0.000 0.462 71 E N 3.762 123.963 120.200 0.002 0.000 2.187 71 E HA 0.417 4.767 4.350 0.000 0.000 0.268 71 E C -0.853 175.760 176.600 0.021 0.000 0.896 71 E CA -0.685 55.738 56.400 0.038 0.000 0.766 71 E CB 1.968 31.726 29.700 0.095 0.000 1.142 71 E HN 0.591 nan 8.360 nan 0.000 0.408 72 S N 2.587 118.297 115.700 0.016 0.000 2.617 72 S HA 0.344 4.814 4.470 0.000 0.000 0.269 72 S C -0.032 174.581 174.600 0.020 0.000 1.292 72 S CA -0.778 57.429 58.200 0.013 0.000 1.010 72 S CB 1.343 64.545 63.200 0.004 0.000 0.944 72 S HN 0.434 nan 8.310 nan 0.000 0.536 73 E N 0.027 120.237 120.200 0.016 0.000 2.288 73 E HA 0.539 4.889 4.350 0.000 0.000 0.268 73 E C 0.703 177.310 176.600 0.013 0.000 0.885 73 E CA -1.065 55.346 56.400 0.017 0.000 0.767 73 E CB 1.556 31.266 29.700 0.017 0.000 1.220 73 E HN 0.884 nan 8.360 nan 0.000 0.427 74 G N 0.000 108.807 108.800 0.012 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 74 G CA 0.000 45.106 45.100 0.010 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925