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 3mxg_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADcAKGKIEF SKYNEDDTFT VKVDGKEYWT SRWNLQPLLL SAQLTGMTVT DATA SEQUENCE IKSSTcESGS GFAEVQFNND 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 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.512 177.584 -0.120 0.000 0.000 1 A CA 0.000 51.988 52.037 -0.081 0.000 0.000 1 A CB 0.000 18.960 19.000 -0.066 0.000 0.000 2 D N 1.826 122.159 120.400 -0.112 0.000 2.435 2 D HA 0.295 4.934 4.640 -0.002 0.000 0.230 2 D C 1.086 177.291 176.300 -0.157 0.000 1.215 2 D CA -0.131 53.782 54.000 -0.145 0.000 0.947 2 D CB 0.383 41.114 40.800 -0.114 0.000 1.048 2 D HN 0.489 nan 8.370 nan 0.000 0.512 3 c N 1.866 120.321 118.600 -0.242 0.000 2.419 3 c HA 0.235 4.805 4.570 -0.002 0.000 0.281 3 c C 1.224 175.229 174.090 -0.141 0.000 1.336 3 c CA 0.312 56.501 56.329 -0.233 0.000 1.770 3 c CB -0.848 41.347 42.510 -0.526 0.000 1.929 3 c HN 0.723 nan 8.230 nan 0.000 0.509 4 A N -0.377 122.333 122.820 -0.184 0.000 2.547 4 A HA 0.596 4.915 4.320 -0.002 0.000 0.300 4 A C -0.943 176.558 177.584 -0.138 0.000 1.061 4 A CA -0.509 51.466 52.037 -0.102 0.000 0.808 4 A CB 0.743 19.744 19.000 0.002 0.000 1.304 4 A HN 0.288 nan 8.150 nan 0.000 0.393 5 K N 1.672 122.015 120.400 -0.094 0.000 2.371 5 K HA 0.792 5.111 4.320 -0.002 0.000 0.251 5 K C 0.161 176.721 176.600 -0.067 0.000 0.934 5 K CA 0.249 56.480 56.287 -0.092 0.000 0.798 5 K CB 2.085 34.539 32.500 -0.077 0.000 1.204 5 K HN 2.179 nan 8.250 nan 0.000 0.427 6 G N 2.308 111.069 108.800 -0.064 0.000 2.339 6 G HA2 0.038 3.997 3.960 -0.002 0.000 0.275 6 G HA3 0.038 3.997 3.960 -0.002 0.000 0.275 6 G C -1.664 173.213 174.900 -0.037 0.000 1.323 6 G CA -0.917 44.157 45.100 -0.044 0.000 0.927 6 G HN 0.498 nan 8.290 nan 0.000 0.486 7 K N -0.618 119.768 120.400 -0.024 0.000 2.106 7 K HA 0.679 4.998 4.320 -0.002 0.000 0.246 7 K C -0.320 176.270 176.600 -0.017 0.000 0.987 7 K CA -0.717 55.566 56.287 -0.006 0.000 0.904 7 K CB 1.907 34.413 32.500 0.009 0.000 1.071 7 K HN 0.346 nan 8.250 nan 0.000 0.453 8 I N 1.865 122.440 120.570 0.009 0.000 2.352 8 I HA -0.025 4.145 4.170 -0.002 0.000 0.290 8 I C 1.545 177.663 176.117 0.002 0.000 1.036 8 I CA 0.296 61.596 61.300 0.001 0.000 1.336 8 I CB 0.962 39.000 38.000 0.063 0.000 1.407 8 I HN 0.788 nan 8.210 nan 0.000 0.497 9 E N 7.115 127.274 120.200 -0.068 0.000 2.086 9 E HA -0.047 4.303 4.350 -0.002 0.000 0.190 9 E C -0.228 176.418 176.600 0.076 0.000 0.975 9 E CA 0.793 57.168 56.400 -0.042 0.000 0.813 9 E CB 0.450 30.066 29.700 -0.141 0.000 0.768 9 E HN 0.519 nan 8.360 nan 0.000 0.457 10 F N -0.828 119.133 119.950 0.018 0.000 2.713 10 F HA 0.565 5.092 4.527 -0.001 0.000 0.311 10 F C -1.214 174.586 175.800 -0.000 0.000 1.141 10 F CA -1.084 56.923 58.000 0.011 0.000 0.939 10 F CB 0.937 39.934 39.000 -0.006 0.000 1.325 10 F HN -0.129 nan 8.300 nan 0.000 0.453 11 S N 0.911 116.848 115.700 0.395 0.000 2.599 11 S HA 0.799 5.268 4.470 -0.002 0.000 0.287 11 S C -1.568 173.026 174.600 -0.010 0.000 1.105 11 S CA -0.888 57.388 58.200 0.128 0.000 0.899 11 S CB 2.315 65.565 63.200 0.084 0.000 1.100 11 S HN 1.027 nan 8.310 nan 0.000 0.482 12 K N 1.198 121.382 120.400 -0.361 0.000 2.601 12 K HA 0.324 4.643 4.320 -0.002 0.000 0.249 12 K C -2.041 174.295 176.600 -0.441 0.000 0.966 12 K CA -0.594 55.538 56.287 -0.258 0.000 0.827 12 K CB 1.286 33.742 32.500 -0.073 0.000 1.178 12 K HN 0.724 nan 8.250 nan 0.000 0.437 13 Y N 4.348 124.481 120.300 -0.279 0.000 2.496 13 Y HA 0.172 4.722 4.550 -0.001 0.000 0.334 13 Y C -0.293 175.585 175.900 -0.036 0.000 1.080 13 Y CA 0.301 58.384 58.100 -0.028 0.000 1.355 13 Y CB 0.470 38.998 38.460 0.113 0.000 1.193 13 Y HN 0.564 nan 8.280 nan 0.000 0.523 14 N N 4.607 123.135 118.700 -0.286 0.000 2.489 14 N HA 0.066 4.805 4.740 -0.002 0.000 0.284 14 N C 0.811 176.272 175.510 -0.082 0.000 1.158 14 N CA -0.414 52.552 53.050 -0.140 0.000 0.965 14 N CB 1.231 39.620 38.487 -0.163 0.000 1.195 14 N HN 0.782 nan 8.380 nan 0.000 0.506 15 E N 0.140 120.332 120.200 -0.014 0.000 2.147 15 E HA -0.237 4.113 4.350 -0.002 0.000 0.199 15 E C 0.184 176.786 176.600 0.003 0.000 1.005 15 E CA 1.569 57.981 56.400 0.020 0.000 0.810 15 E CB 0.125 29.821 29.700 -0.007 0.000 0.736 15 E HN 0.582 nan 8.360 nan 0.000 0.460 16 D N -0.940 119.426 120.400 -0.057 0.000 2.328 16 D HA -0.071 4.568 4.640 -0.002 0.000 0.221 16 D C -0.175 176.107 176.300 -0.030 0.000 1.072 16 D CA 0.382 54.355 54.000 -0.044 0.000 0.850 16 D CB 0.067 40.806 40.800 -0.101 0.000 0.922 16 D HN 0.055 nan 8.370 nan 0.000 0.516 17 D N -0.410 119.911 120.400 -0.132 0.000 3.077 17 D HA -0.165 4.474 4.640 -0.002 0.000 0.212 17 D C 0.270 176.395 176.300 -0.291 0.000 1.125 17 D CA 1.437 55.255 54.000 -0.303 0.000 0.970 17 D CB -2.073 38.709 40.800 -0.031 0.000 1.110 17 D HN 0.577 nan 8.370 nan 0.000 0.419 18 T N -2.262 112.188 114.554 -0.173 0.000 2.810 18 T HA 0.603 4.952 4.350 -0.002 0.000 0.277 18 T C -0.163 174.529 174.700 -0.014 0.000 0.973 18 T CA -0.700 61.409 62.100 0.014 0.000 0.949 18 T CB 1.906 70.804 68.868 0.049 0.000 1.075 18 T HN 0.073 nan 8.240 nan 0.000 0.537 19 F N 0.138 120.102 119.950 0.023 0.000 2.617 19 F HA 0.462 4.987 4.527 -0.002 0.000 0.325 19 F C -0.511 175.430 175.800 0.234 0.000 1.179 19 F CA -0.434 57.602 58.000 0.059 0.000 0.965 19 F CB 1.979 41.022 39.000 0.072 0.000 1.232 19 F HN 0.727 nan 8.300 nan 0.000 0.461 20 T N 5.799 120.313 114.554 -0.066 0.000 2.829 20 T HA 0.619 4.968 4.350 -0.002 0.000 0.282 20 T C -0.732 173.995 174.700 0.044 0.000 0.990 20 T CA -0.469 61.713 62.100 0.137 0.000 1.028 20 T CB 1.224 70.170 68.868 0.129 0.000 0.951 20 T HN 0.491 nan 8.240 nan 0.000 0.460 21 V N 1.347 121.371 119.914 0.183 0.000 2.715 21 V HA 0.711 4.830 4.120 -0.002 0.000 0.310 21 V C -0.401 175.622 176.094 -0.117 0.000 1.054 21 V CA -1.127 61.207 62.300 0.057 0.000 0.928 21 V CB 1.806 33.709 31.823 0.135 0.000 1.007 21 V HN 0.743 nan 8.190 nan 0.000 0.437 22 K N 2.362 122.541 120.400 -0.369 0.000 2.235 22 K HA 0.778 5.097 4.320 -0.002 0.000 0.266 22 K C -1.803 174.624 176.600 -0.289 0.000 0.980 22 K CA -0.531 55.454 56.287 -0.502 0.000 0.849 22 K CB 1.857 33.675 32.500 -1.136 0.000 1.098 22 K HN 0.743 nan 8.250 nan 0.000 0.445 23 V N 3.527 123.337 119.914 -0.173 0.000 2.668 23 V HA 0.079 4.198 4.120 -0.002 0.000 0.304 23 V C -0.502 175.551 176.094 -0.069 0.000 1.071 23 V CA -0.755 61.486 62.300 -0.098 0.000 0.894 23 V CB 1.496 33.277 31.823 -0.070 0.000 1.008 23 V HN 1.031 nan 8.190 nan 0.000 0.425 24 D N 3.939 124.299 120.400 -0.066 0.000 2.686 24 D HA -0.156 4.483 4.640 -0.002 0.000 0.235 24 D C 1.280 177.550 176.300 -0.050 0.000 1.160 24 D CA 2.256 56.228 54.000 -0.046 0.000 0.645 24 D CB -0.941 39.841 40.800 -0.031 0.000 1.039 24 D HN 1.714 nan 8.370 nan 0.000 0.423 25 G N -0.353 108.399 108.800 -0.080 0.000 2.162 25 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.260 25 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.260 25 G C 0.294 175.128 174.900 -0.110 0.000 0.976 25 G CA 0.704 45.755 45.100 -0.082 0.000 0.655 25 G HN 0.595 nan 8.290 nan 0.000 0.533 26 K N 0.349 120.664 120.400 -0.141 0.000 2.378 26 K HA 0.468 4.787 4.320 -0.002 0.000 0.252 26 K C -0.409 175.934 176.600 -0.429 0.000 0.931 26 K CA -0.679 55.456 56.287 -0.252 0.000 0.794 26 K CB 1.947 34.344 32.500 -0.172 0.000 1.181 26 K HN 0.308 nan 8.250 nan 0.000 0.425 27 E N 1.893 121.777 120.200 -0.526 0.000 2.231 27 E HA 0.329 4.678 4.350 -0.002 0.000 0.277 27 E C -1.179 174.962 176.600 -0.766 0.000 0.999 27 E CA -0.548 55.586 56.400 -0.443 0.000 0.827 27 E CB 0.996 30.590 29.700 -0.177 0.000 1.101 27 E HN 0.322 nan 8.360 nan 0.000 0.393 28 Y N 1.247 121.580 120.300 0.055 0.000 2.534 28 Y HA 0.390 4.939 4.550 -0.002 0.000 0.345 28 Y C -0.637 175.472 175.900 0.349 0.000 1.031 28 Y CA -1.158 57.009 58.100 0.112 0.000 1.022 28 Y CB 1.238 39.664 38.460 -0.056 0.000 1.292 28 Y HN 0.520 nan 8.280 nan 0.000 0.459 29 W N 0.298 121.883 121.300 0.475 0.000 2.882 29 W HA 0.830 5.490 4.660 -0.001 0.000 0.345 29 W C -1.544 175.050 176.519 0.125 0.000 1.125 29 W CA -1.098 56.433 57.345 0.310 0.000 1.167 29 W CB 1.672 31.218 29.460 0.144 0.000 1.431 29 W HN 0.585 nan 8.180 nan 0.000 0.543 30 T N -0.005 114.727 114.554 0.297 0.000 2.903 30 T HA 0.344 4.693 4.350 -0.002 0.000 0.299 30 T C 0.337 175.210 174.700 0.288 0.000 1.093 30 T CA -0.045 61.980 62.100 -0.124 0.000 1.002 30 T CB 1.640 70.156 68.868 -0.586 0.000 1.127 30 T HN 0.525 nan 8.240 nan 0.000 0.488 31 S N 2.047 117.877 115.700 0.216 0.000 2.603 31 S HA 0.278 4.747 4.470 -0.002 0.000 0.232 31 S C 0.336 175.066 174.600 0.217 0.000 1.016 31 S CA -0.628 57.747 58.200 0.292 0.000 0.976 31 S CB 0.163 63.542 63.200 0.297 0.000 0.921 31 S HN 0.577 nan 8.310 nan 0.000 0.516 32 R N 1.765 122.327 120.500 0.103 0.000 2.309 32 R HA 0.139 4.478 4.340 -0.002 0.000 0.331 32 R C -0.003 176.430 176.300 0.222 0.000 1.116 32 R CA -0.491 55.654 56.100 0.074 0.000 0.970 32 R CB -0.694 29.604 30.300 -0.003 0.000 1.024 32 R HN 0.431 nan 8.270 nan 0.000 0.472 33 W N 2.330 123.627 121.300 -0.004 0.000 2.331 33 W HA -0.206 4.453 4.660 -0.001 0.000 0.291 33 W C 1.619 178.119 176.519 -0.031 0.000 1.214 33 W CA 1.250 58.593 57.345 -0.002 0.000 1.228 33 W CB -0.670 28.807 29.460 0.028 0.000 1.135 33 W HN 0.585 nan 8.180 nan 0.000 0.537 34 N N 0.357 119.179 118.700 0.203 0.000 2.494 34 N HA -0.084 4.655 4.740 -0.002 0.000 0.182 34 N C 1.584 177.126 175.510 0.053 0.000 1.076 34 N CA 0.772 53.886 53.050 0.106 0.000 0.908 34 N CB -1.055 37.478 38.487 0.076 0.000 0.967 34 N HN 0.244 nan 8.380 nan 0.000 0.449 35 L N 0.429 121.686 121.223 0.056 0.000 2.217 35 L HA -0.082 4.257 4.340 -0.002 0.000 0.211 35 L C 2.486 179.321 176.870 -0.058 0.000 1.107 35 L CA 0.799 55.674 54.840 0.059 0.000 0.783 35 L CB -0.195 41.919 42.059 0.091 0.000 0.919 35 L HN 0.173 nan 8.230 nan 0.000 0.442 36 Q N 0.347 120.004 119.800 -0.238 0.000 1.985 36 Q HA -0.214 4.125 4.340 -0.002 0.000 0.207 36 Q C -0.637 175.149 176.000 -0.357 0.000 0.996 36 Q CA 1.998 57.415 55.803 -0.644 0.000 0.851 36 Q CB -1.212 27.169 28.738 -0.595 0.000 0.921 36 Q HN 0.434 nan 8.270 nan 0.000 0.418 37 P HA -0.114 nan 4.420 nan 0.000 0.226 37 P C 1.076 178.353 177.300 -0.038 0.000 1.153 37 P CA 1.098 64.156 63.100 -0.071 0.000 0.777 37 P CB -0.006 31.668 31.700 -0.044 0.000 0.794 38 L N -1.189 120.012 121.223 -0.037 0.000 2.072 38 L HA -0.065 4.274 4.340 -0.002 0.000 0.205 38 L C 2.707 179.653 176.870 0.126 0.000 1.079 38 L CA 1.043 55.852 54.840 -0.051 0.000 0.752 38 L CB -0.848 41.156 42.059 -0.093 0.000 0.906 38 L HN -0.088 nan 8.230 nan 0.000 0.436 39 L N -0.663 120.697 121.223 0.227 0.000 2.109 39 L HA -0.190 4.149 4.340 -0.002 0.000 0.207 39 L C 2.488 179.538 176.870 0.299 0.000 1.086 39 L CA 0.639 55.700 54.840 0.369 0.000 0.760 39 L CB -0.293 42.007 42.059 0.401 0.000 0.910 39 L HN 0.208 nan 8.230 nan 0.000 0.437 40 L N -0.922 120.436 121.223 0.225 0.000 2.083 40 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 40 L C 2.563 179.524 176.870 0.151 0.000 1.083 40 L CA 1.645 56.620 54.840 0.226 0.000 0.752 40 L CB -0.338 41.837 42.059 0.194 0.000 0.899 40 L HN 0.089 nan 8.230 nan 0.000 0.433 41 S N -0.146 115.615 115.700 0.101 0.000 2.356 41 S HA -0.172 4.297 4.470 -0.002 0.000 0.223 41 S C 2.128 176.783 174.600 0.093 0.000 1.032 41 S CA 1.152 59.392 58.200 0.066 0.000 1.005 41 S CB -0.700 62.505 63.200 0.008 0.000 0.867 41 S HN 0.669 nan 8.310 nan 0.000 0.449 42 A N 1.184 124.090 122.820 0.144 0.000 1.948 42 A HA -0.262 4.057 4.320 -0.002 0.000 0.220 42 A C 2.106 179.783 177.584 0.154 0.000 1.177 42 A CA 1.977 54.132 52.037 0.197 0.000 0.636 42 A CB -0.728 18.499 19.000 0.378 0.000 0.815 42 A HN 0.589 nan 8.150 nan 0.000 0.449 43 Q N -0.608 119.287 119.800 0.160 0.000 2.046 43 Q HA -0.079 4.260 4.340 -0.002 0.000 0.200 43 Q C 2.040 178.102 176.000 0.104 0.000 0.975 43 Q CA 1.300 57.183 55.803 0.134 0.000 0.836 43 Q CB -0.190 28.646 28.738 0.163 0.000 0.896 43 Q HN 0.692 nan 8.270 nan 0.000 0.428 44 L N 0.240 121.523 121.223 0.099 0.000 2.131 44 L HA -0.138 4.201 4.340 -0.002 0.000 0.210 44 L C 2.393 179.299 176.870 0.061 0.000 1.092 44 L CA 1.682 56.567 54.840 0.076 0.000 0.759 44 L CB -0.361 41.739 42.059 0.068 0.000 0.903 44 L HN 0.435 nan 8.230 nan 0.000 0.435 45 T N -4.363 110.228 114.554 0.063 0.000 3.086 45 T HA 0.228 4.577 4.350 -0.002 0.000 0.250 45 T C 1.325 176.056 174.700 0.053 0.000 1.074 45 T CA 0.366 62.496 62.100 0.051 0.000 0.988 45 T CB 0.556 69.452 68.868 0.046 0.000 0.988 45 T HN 0.417 nan 8.240 nan 0.000 0.530 46 G N 2.075 110.912 108.800 0.061 0.000 2.176 46 G HA2 -0.263 3.697 3.960 -0.002 0.000 0.252 46 G HA3 -0.263 3.697 3.960 -0.002 0.000 0.252 46 G C 0.075 175.009 174.900 0.056 0.000 1.024 46 G CA 0.239 45.371 45.100 0.054 0.000 0.755 46 G HN 0.594 nan 8.290 nan 0.000 0.507 47 M N 0.338 119.985 119.600 0.078 0.000 2.245 47 M HA 0.168 4.647 4.480 -0.002 0.000 0.312 47 M C 0.819 177.158 176.300 0.064 0.000 1.070 47 M CA 0.931 56.284 55.300 0.088 0.000 1.162 47 M CB 0.229 32.921 32.600 0.153 0.000 1.448 47 M HN 0.120 nan 8.290 nan 0.000 0.446 48 T N 2.902 117.483 114.554 0.046 0.000 2.747 48 T HA 0.408 4.757 4.350 -0.002 0.000 0.301 48 T C -0.159 174.530 174.700 -0.018 0.000 0.952 48 T CA -0.720 61.385 62.100 0.008 0.000 0.983 48 T CB -0.097 68.770 68.868 -0.001 0.000 0.930 48 T HN 0.511 nan 8.240 nan 0.000 0.494 49 V N 2.165 122.039 119.914 -0.067 0.000 2.716 49 V HA 0.796 4.915 4.120 -0.002 0.000 0.304 49 V C 0.007 175.986 176.094 -0.191 0.000 1.053 49 V CA -0.610 61.580 62.300 -0.183 0.000 0.984 49 V CB 1.662 33.318 31.823 -0.278 0.000 1.021 49 V HN 0.696 nan 8.190 nan 0.000 0.467 50 T N 5.854 120.261 114.554 -0.245 0.000 2.786 50 T HA 0.597 4.946 4.350 -0.002 0.000 0.283 50 T C -0.368 174.133 174.700 -0.332 0.000 0.992 50 T CA -0.244 61.717 62.100 -0.233 0.000 0.954 50 T CB 0.907 69.674 68.868 -0.167 0.000 0.934 50 T HN 0.586 nan 8.240 nan 0.000 0.440 51 I N 3.338 123.664 120.570 -0.407 0.000 2.396 51 I HA 0.416 4.585 4.170 -0.002 0.000 0.292 51 I C 0.394 176.224 176.117 -0.478 0.000 0.999 51 I CA -0.634 60.301 61.300 -0.608 0.000 1.310 51 I CB 0.946 38.413 38.000 -0.888 0.000 1.404 51 I HN 0.491 nan 8.210 nan 0.000 0.496 52 K N 3.537 123.713 120.400 -0.373 0.000 2.376 52 K HA 0.616 4.935 4.320 -0.002 0.000 0.257 52 K C -0.767 175.724 176.600 -0.182 0.000 0.939 52 K CA -0.344 55.804 56.287 -0.232 0.000 0.809 52 K CB 2.108 34.527 32.500 -0.135 0.000 1.121 52 K HN 0.636 nan 8.250 nan 0.000 0.425 53 S N 0.256 115.843 115.700 -0.188 0.000 2.552 53 S HA 0.146 4.615 4.470 -0.002 0.000 0.272 53 S C 0.314 174.856 174.600 -0.098 0.000 1.150 53 S CA -0.585 57.537 58.200 -0.129 0.000 0.849 53 S CB 1.211 64.317 63.200 -0.156 0.000 1.113 53 S HN 0.596 nan 8.310 nan 0.000 0.458 54 S N 1.096 116.759 115.700 -0.062 0.000 2.561 54 S HA 0.143 4.612 4.470 -0.002 0.000 0.225 54 S C 0.673 175.257 174.600 -0.027 0.000 0.977 54 S CA 0.757 58.932 58.200 -0.041 0.000 0.926 54 S CB -0.700 62.483 63.200 -0.029 0.000 0.769 54 S HN 1.103 nan 8.310 nan 0.000 0.533 55 T N -2.321 112.219 114.554 -0.024 0.000 2.881 55 T HA 0.561 4.910 4.350 -0.002 0.000 0.290 55 T C -0.032 174.686 174.700 0.031 0.000 1.000 55 T CA -0.772 61.333 62.100 0.009 0.000 0.978 55 T CB 1.337 70.224 68.868 0.031 0.000 0.997 55 T HN 0.134 nan 8.240 nan 0.000 0.443 56 c N 1.704 120.339 118.600 0.058 0.000 3.183 56 c HA 0.248 4.817 4.570 -0.002 0.000 0.285 56 c C 0.729 174.952 174.090 0.222 0.000 1.313 56 c CA -0.509 55.893 56.329 0.122 0.000 1.711 56 c CB -0.983 41.547 42.510 0.034 0.000 2.135 56 c HN 0.817 nan 8.230 nan 0.000 0.651 57 E N 1.846 122.131 120.200 0.143 0.000 2.465 57 E HA 0.019 4.368 4.350 -0.002 0.000 0.260 57 E C 0.249 176.885 176.600 0.060 0.000 0.980 57 E CA 0.353 56.806 56.400 0.088 0.000 0.927 57 E CB 0.394 30.135 29.700 0.069 0.000 0.934 57 E HN 0.232 nan 8.360 nan 0.000 0.459 58 S N 1.362 117.030 115.700 -0.052 0.000 2.546 58 S HA 0.279 4.748 4.470 -0.002 0.000 0.290 58 S C 1.150 175.685 174.600 -0.109 0.000 1.290 58 S CA 0.928 58.997 58.200 -0.218 0.000 1.069 58 S CB -0.157 62.939 63.200 -0.173 0.000 0.846 58 S HN 0.749 nan 8.310 nan 0.000 0.495 59 G N 3.189 111.902 108.800 -0.145 0.000 2.132 59 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.234 59 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.234 59 G C 0.102 175.190 174.900 0.314 0.000 0.989 59 G CA 0.195 45.365 45.100 0.118 0.000 0.676 59 G HN 1.216 nan 8.290 nan 0.000 0.522 60 S N -0.745 115.077 115.700 0.203 0.000 2.713 60 S HA 0.836 5.305 4.470 -0.002 0.000 0.277 60 S C 0.792 175.178 174.600 -0.357 0.000 1.168 60 S CA -0.093 58.201 58.200 0.158 0.000 0.994 60 S CB 1.904 65.182 63.200 0.130 0.000 1.054 60 S HN 1.552 nan 8.310 nan 0.000 0.555 61 G N -0.407 107.951 108.800 -0.736 0.000 2.477 61 G HA2 0.644 4.603 3.960 -0.002 0.000 0.304 61 G HA3 0.644 4.603 3.960 -0.002 0.000 0.304 61 G C -0.943 173.663 174.900 -0.488 0.000 1.175 61 G CA -0.937 43.287 45.100 -1.459 0.000 0.907 61 G HN 0.846 nan 8.290 nan 0.000 0.509 62 F N -2.008 117.606 119.950 -0.561 0.000 2.643 62 F HA 0.774 5.300 4.527 -0.002 0.000 0.314 62 F C 0.094 175.768 175.800 -0.210 0.000 1.096 62 F CA -1.173 56.638 58.000 -0.316 0.000 0.953 62 F CB 1.980 40.808 39.000 -0.287 0.000 1.345 62 F HN 0.668 nan 8.300 nan 0.000 0.468 63 A N 0.655 123.383 122.820 -0.153 0.000 2.674 63 A HA 0.364 4.683 4.320 -0.002 0.000 0.274 63 A C -0.478 177.121 177.584 0.024 0.000 1.065 63 A CA -0.104 51.820 52.037 -0.188 0.000 0.978 63 A CB -0.342 18.567 19.000 -0.151 0.000 1.242 63 A HN 0.774 nan 8.150 nan 0.000 0.583 64 E N -0.146 120.148 120.200 0.156 0.000 2.183 64 E HA 0.589 4.939 4.350 -0.002 0.000 0.271 64 E C -1.643 175.037 176.600 0.133 0.000 0.919 64 E CA -0.493 55.976 56.400 0.114 0.000 0.781 64 E CB 2.260 31.975 29.700 0.025 0.000 1.140 64 E HN 0.213 nan 8.360 nan 0.000 0.402 65 V N 4.374 124.303 119.914 0.026 0.000 2.737 65 V HA 0.209 4.328 4.120 -0.002 0.000 0.298 65 V C -1.544 174.371 176.094 -0.299 0.000 1.163 65 V CA -0.488 61.694 62.300 -0.196 0.000 0.925 65 V CB 1.849 33.526 31.823 -0.242 0.000 1.037 65 V HN 0.773 nan 8.190 nan 0.000 0.433 66 Q N 4.675 124.299 119.800 -0.294 0.000 2.241 66 Q HA 0.589 4.928 4.340 -0.002 0.000 0.254 66 Q C -1.732 174.104 176.000 -0.273 0.000 0.917 66 Q CA -0.522 55.178 55.803 -0.172 0.000 0.919 66 Q CB 1.437 30.127 28.738 -0.080 0.000 1.237 66 Q HN 0.711 nan 8.270 nan 0.000 0.434 67 F N 2.792 122.744 119.950 0.002 0.000 2.426 67 F HA 0.407 4.933 4.527 -0.002 0.000 0.348 67 F C -0.077 175.725 175.800 0.003 0.000 1.124 67 F CA -0.669 57.335 58.000 0.006 0.000 1.008 67 F CB 1.493 40.503 39.000 0.017 0.000 1.139 67 F HN 0.503 nan 8.300 nan 0.000 0.452 68 N N 2.007 120.799 118.700 0.153 0.000 2.269 68 N HA 0.314 5.053 4.740 -0.002 0.000 0.304 68 N C -1.168 174.392 175.510 0.083 0.000 1.072 68 N CA -0.967 52.138 53.050 0.091 0.000 0.802 68 N CB 1.251 39.763 38.487 0.042 0.000 1.348 68 N HN 0.508 nan 8.380 nan 0.000 0.484 69 N N 1.815 120.552 118.700 0.062 0.000 2.497 69 N HA 0.178 4.917 4.740 -0.002 0.000 0.271 69 N C -1.103 174.428 175.510 0.034 0.000 1.142 69 N CA 0.317 53.395 53.050 0.047 0.000 0.965 69 N CB 0.996 39.504 38.487 0.035 0.000 1.077 69 N HN 0.549 nan 8.380 nan 0.000 0.462 70 D N 0.000 120.419 120.400 0.032 0.000 6.856 70 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 70 D CA 0.000 54.013 54.000 0.022 0.000 0.868 70 D CB 0.000 40.810 40.800 0.017 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683