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 2ga4_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADcAKGKIEF SKYNEDDTFT VKVDGKEYWT SRWNLQPLLQ 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 0.000 177.524 177.584 -0.100 0.000 0.000 1 A CA 0.000 51.997 52.037 -0.066 0.000 0.000 1 A CB 0.000 18.967 19.000 -0.055 0.000 0.000 2 D N 1.810 122.149 120.400 -0.102 0.000 2.393 2 D HA 0.330 4.968 4.640 -0.002 0.000 0.232 2 D C 1.138 177.343 176.300 -0.159 0.000 1.192 2 D CA -0.173 53.742 54.000 -0.141 0.000 0.882 2 D CB 0.646 41.376 40.800 -0.117 0.000 1.038 2 D HN 0.496 nan 8.370 nan 0.000 0.499 3 c N 2.178 120.634 118.600 -0.241 0.000 2.425 3 c HA 0.235 4.804 4.570 -0.002 0.000 0.277 3 c C 1.225 175.178 174.090 -0.228 0.000 1.280 3 c CA 0.375 56.545 56.329 -0.266 0.000 1.744 3 c CB -0.665 41.510 42.510 -0.559 0.000 1.989 3 c HN 0.726 nan 8.230 nan 0.000 0.491 4 A N -0.633 122.001 122.820 -0.311 0.000 2.594 4 A HA 0.661 4.980 4.320 -0.002 0.000 0.296 4 A C -1.044 176.412 177.584 -0.213 0.000 1.056 4 A CA -0.496 51.422 52.037 -0.197 0.000 0.693 4 A CB 0.953 19.873 19.000 -0.133 0.000 1.278 4 A HN 0.296 nan 8.150 nan 0.000 0.408 5 K N 1.293 121.614 120.400 -0.132 0.000 2.535 5 K HA 0.687 5.005 4.320 -0.002 0.000 0.250 5 K C -0.154 176.397 176.600 -0.082 0.000 0.948 5 K CA 0.273 56.485 56.287 -0.124 0.000 0.796 5 K CB 1.923 34.361 32.500 -0.104 0.000 1.216 5 K HN 2.178 nan 8.250 nan 0.000 0.432 6 G N 2.261 111.014 108.800 -0.079 0.000 2.333 6 G HA2 0.111 4.069 3.960 -0.002 0.000 0.288 6 G HA3 0.111 4.069 3.960 -0.002 0.000 0.288 6 G C -1.733 173.146 174.900 -0.036 0.000 1.286 6 G CA -0.902 44.170 45.100 -0.046 0.000 0.865 6 G HN 0.349 nan 8.290 nan 0.000 0.506 7 K N -0.081 120.310 120.400 -0.014 0.000 2.126 7 K HA 0.512 4.831 4.320 -0.002 0.000 0.257 7 K C 0.242 176.840 176.600 -0.003 0.000 1.007 7 K CA -0.587 55.703 56.287 0.005 0.000 0.928 7 K CB 1.319 33.830 32.500 0.018 0.000 1.013 7 K HN 0.437 nan 8.250 nan 0.000 0.473 8 I N 2.763 123.345 120.570 0.020 0.000 2.379 8 I HA -0.037 4.132 4.170 -0.002 0.000 0.290 8 I C 1.487 177.609 176.117 0.009 0.000 1.063 8 I CA 0.246 61.549 61.300 0.006 0.000 1.351 8 I CB 0.471 38.510 38.000 0.065 0.000 1.410 8 I HN 0.539 nan 8.210 nan 0.000 0.505 9 E N 5.945 126.119 120.200 -0.043 0.000 2.112 9 E HA -0.047 4.301 4.350 -0.002 0.000 0.190 9 E C -0.430 176.242 176.600 0.121 0.000 0.979 9 E CA 0.990 57.400 56.400 0.015 0.000 0.814 9 E CB 0.260 29.952 29.700 -0.014 0.000 0.762 9 E HN 0.573 nan 8.360 nan 0.000 0.460 10 F N -1.080 118.889 119.950 0.032 0.000 2.719 10 F HA 0.503 5.029 4.527 -0.001 0.000 0.309 10 F C -1.057 174.747 175.800 0.007 0.000 1.138 10 F CA -1.515 56.497 58.000 0.021 0.000 0.943 10 F CB 0.958 39.959 39.000 0.002 0.000 1.304 10 F HN -0.202 nan 8.300 nan 0.000 0.445 11 S N 1.383 117.282 115.700 0.333 0.000 2.634 11 S HA 0.859 5.327 4.470 -0.002 0.000 0.296 11 S C -1.414 173.209 174.600 0.037 0.000 1.104 11 S CA -0.854 57.381 58.200 0.059 0.000 0.920 11 S CB 2.376 65.627 63.200 0.086 0.000 1.111 11 S HN 1.102 nan 8.310 nan 0.000 0.493 12 K N 0.584 120.731 120.400 -0.420 0.000 2.561 12 K HA 0.330 4.649 4.320 -0.002 0.000 0.254 12 K C -2.281 174.092 176.600 -0.378 0.000 0.942 12 K CA -0.626 55.532 56.287 -0.214 0.000 0.818 12 K CB 1.606 34.123 32.500 0.029 0.000 1.306 12 K HN 0.754 nan 8.250 nan 0.000 0.435 13 Y N 3.812 124.037 120.300 -0.125 0.000 2.316 13 Y HA 0.353 4.901 4.550 -0.002 0.000 0.331 13 Y C -0.481 175.446 175.900 0.046 0.000 1.083 13 Y CA 0.071 58.242 58.100 0.117 0.000 1.206 13 Y CB 0.805 39.389 38.460 0.206 0.000 1.195 13 Y HN 0.583 nan 8.280 nan 0.000 0.497 14 N N 4.180 122.747 118.700 -0.221 0.000 2.443 14 N HA 0.135 4.874 4.740 -0.002 0.000 0.293 14 N C 0.443 175.926 175.510 -0.046 0.000 1.159 14 N CA -0.527 52.469 53.050 -0.090 0.000 0.904 14 N CB 1.243 39.654 38.487 -0.126 0.000 1.214 14 N HN 0.760 nan 8.380 nan 0.000 0.513 15 E N -0.105 120.105 120.200 0.017 0.000 2.265 15 E HA -0.174 4.175 4.350 -0.002 0.000 0.196 15 E C -0.024 176.594 176.600 0.029 0.000 0.996 15 E CA 0.965 57.397 56.400 0.053 0.000 0.832 15 E CB 0.070 29.786 29.700 0.027 0.000 0.756 15 E HN 0.532 nan 8.360 nan 0.000 0.491 16 D N -0.382 119.997 120.400 -0.035 0.000 2.336 16 D HA -0.058 4.581 4.640 -0.002 0.000 0.228 16 D C -0.202 176.105 176.300 0.011 0.000 1.120 16 D CA 0.089 54.076 54.000 -0.021 0.000 0.839 16 D CB -0.012 40.738 40.800 -0.084 0.000 0.932 16 D HN -0.079 nan 8.370 nan 0.000 0.509 17 D N -0.165 120.195 120.400 -0.066 0.000 3.079 17 D HA -0.167 4.472 4.640 -0.002 0.000 0.214 17 D C 0.234 176.457 176.300 -0.128 0.000 1.145 17 D CA 1.468 55.372 54.000 -0.160 0.000 0.958 17 D CB -2.000 38.937 40.800 0.228 0.000 1.117 17 D HN 0.582 nan 8.370 nan 0.000 0.416 18 T N -2.341 112.146 114.554 -0.113 0.000 2.849 18 T HA 0.612 4.961 4.350 -0.002 0.000 0.276 18 T C -0.156 174.560 174.700 0.027 0.000 0.971 18 T CA -0.758 61.383 62.100 0.067 0.000 0.949 18 T CB 1.972 70.901 68.868 0.102 0.000 1.093 18 T HN 0.060 nan 8.240 nan 0.000 0.545 19 F N 0.038 120.009 119.950 0.034 0.000 2.561 19 F HA 0.529 5.055 4.527 -0.002 0.000 0.313 19 F C -0.525 175.415 175.800 0.232 0.000 1.126 19 F CA -0.437 57.602 58.000 0.065 0.000 0.918 19 F CB 2.187 41.238 39.000 0.085 0.000 1.199 19 F HN 0.742 nan 8.300 nan 0.000 0.444 20 T N 5.419 119.911 114.554 -0.102 0.000 2.859 20 T HA 0.694 5.043 4.350 -0.002 0.000 0.281 20 T C -0.956 173.714 174.700 -0.051 0.000 1.005 20 T CA -0.547 61.610 62.100 0.094 0.000 1.025 20 T CB 1.502 70.451 68.868 0.136 0.000 0.977 20 T HN 0.535 nan 8.240 nan 0.000 0.458 21 V N 0.527 120.488 119.914 0.078 0.000 2.876 21 V HA 0.738 4.857 4.120 -0.002 0.000 0.312 21 V C -0.737 175.193 176.094 -0.274 0.000 1.085 21 V CA -1.259 60.985 62.300 -0.092 0.000 0.945 21 V CB 1.942 33.823 31.823 0.096 0.000 1.017 21 V HN 0.798 nan 8.190 nan 0.000 0.428 22 K N 2.483 122.513 120.400 -0.616 0.000 2.265 22 K HA 0.795 5.114 4.320 -0.002 0.000 0.267 22 K C -1.640 174.807 176.600 -0.255 0.000 0.994 22 K CA -0.528 55.426 56.287 -0.555 0.000 0.860 22 K CB 1.837 33.744 32.500 -0.988 0.000 1.099 22 K HN 0.736 nan 8.250 nan 0.000 0.448 23 V N 3.982 123.841 119.914 -0.092 0.000 2.638 23 V HA 0.143 4.262 4.120 -0.002 0.000 0.306 23 V C -0.413 175.679 176.094 -0.003 0.000 1.052 23 V CA -0.581 61.693 62.300 -0.044 0.000 0.885 23 V CB 1.435 33.225 31.823 -0.056 0.000 0.999 23 V HN 1.071 nan 8.190 nan 0.000 0.424 24 D N 3.878 124.266 120.400 -0.021 0.000 2.708 24 D HA -0.163 4.476 4.640 -0.002 0.000 0.236 24 D C 1.243 177.540 176.300 -0.005 0.000 1.146 24 D CA 2.119 56.113 54.000 -0.009 0.000 0.662 24 D CB -1.015 39.781 40.800 -0.007 0.000 1.059 24 D HN 1.626 nan 8.370 nan 0.000 0.428 25 G N -0.715 108.073 108.800 -0.021 0.000 2.179 25 G HA2 -0.361 3.597 3.960 -0.002 0.000 0.260 25 G HA3 -0.361 3.597 3.960 -0.002 0.000 0.260 25 G C 0.345 175.210 174.900 -0.058 0.000 0.977 25 G CA 0.780 45.865 45.100 -0.025 0.000 0.641 25 G HN 0.655 nan 8.290 nan 0.000 0.533 26 K N 0.381 120.728 120.400 -0.088 0.000 2.328 26 K HA 0.647 4.966 4.320 -0.002 0.000 0.246 26 K C -0.365 175.992 176.600 -0.406 0.000 0.955 26 K CA -0.729 55.413 56.287 -0.243 0.000 0.817 26 K CB 1.947 34.272 32.500 -0.293 0.000 1.208 26 K HN 0.272 nan 8.250 nan 0.000 0.432 27 E N 1.351 121.247 120.200 -0.507 0.000 2.204 27 E HA 0.352 4.700 4.350 -0.002 0.000 0.276 27 E C -1.181 175.046 176.600 -0.622 0.000 0.974 27 E CA -0.664 55.496 56.400 -0.401 0.000 0.815 27 E CB 1.081 30.702 29.700 -0.132 0.000 1.119 27 E HN 0.336 nan 8.360 nan 0.000 0.393 28 Y N 1.282 121.614 120.300 0.054 0.000 2.553 28 Y HA 0.438 4.987 4.550 -0.002 0.000 0.347 28 Y C -0.618 175.538 175.900 0.427 0.000 1.019 28 Y CA -1.083 57.106 58.100 0.148 0.000 1.032 28 Y CB 1.386 39.787 38.460 -0.097 0.000 1.284 28 Y HN 0.514 nan 8.280 nan 0.000 0.466 29 W N 0.245 121.859 121.300 0.522 0.000 2.882 29 W HA 0.789 5.448 4.660 -0.002 0.000 0.345 29 W C -1.624 174.903 176.519 0.014 0.000 1.125 29 W CA -1.131 56.397 57.345 0.304 0.000 1.167 29 W CB 1.591 31.131 29.460 0.133 0.000 1.431 29 W HN 0.567 nan 8.180 nan 0.000 0.543 30 T N 0.126 114.709 114.554 0.048 0.000 2.900 30 T HA 0.307 4.656 4.350 -0.002 0.000 0.295 30 T C 0.599 175.404 174.700 0.175 0.000 1.044 30 T CA -0.124 61.743 62.100 -0.387 0.000 0.995 30 T CB 1.515 69.756 68.868 -1.043 0.000 1.072 30 T HN 0.478 nan 8.240 nan 0.000 0.473 31 S N 2.925 118.731 115.700 0.177 0.000 2.556 31 S HA 0.247 4.716 4.470 -0.002 0.000 0.216 31 S C 0.584 175.268 174.600 0.140 0.000 0.970 31 S CA -0.542 57.810 58.200 0.254 0.000 0.912 31 S CB 0.011 63.365 63.200 0.258 0.000 0.790 31 S HN 0.557 nan 8.310 nan 0.000 0.504 32 R N 1.607 122.135 120.500 0.047 0.000 2.288 32 R HA 0.135 4.474 4.340 -0.002 0.000 0.330 32 R C 0.118 176.539 176.300 0.201 0.000 1.069 32 R CA -0.489 55.630 56.100 0.031 0.000 0.941 32 R CB -0.292 29.991 30.300 -0.028 0.000 0.998 32 R HN 0.414 nan 8.270 nan 0.000 0.452 33 W N 1.609 122.899 121.300 -0.017 0.000 2.363 33 W HA -0.105 4.554 4.660 -0.002 0.000 0.296 33 W C 1.418 177.907 176.519 -0.051 0.000 1.212 33 W CA 0.502 57.836 57.345 -0.020 0.000 1.260 33 W CB -0.626 28.841 29.460 0.012 0.000 1.131 33 W HN 0.492 nan 8.180 nan 0.000 0.530 34 N N -0.007 118.810 118.700 0.195 0.000 2.520 34 N HA -0.052 4.687 4.740 -0.002 0.000 0.185 34 N C 1.700 177.232 175.510 0.036 0.000 1.068 34 N CA 0.610 53.712 53.050 0.088 0.000 0.911 34 N CB -0.515 38.012 38.487 0.066 0.000 0.961 34 N HN 0.129 nan 8.380 nan 0.000 0.446 35 L N 0.150 121.404 121.223 0.052 0.000 2.478 35 L HA -0.067 4.272 4.340 -0.002 0.000 0.223 35 L C 1.948 178.770 176.870 -0.080 0.000 1.140 35 L CA 0.489 55.371 54.840 0.071 0.000 0.842 35 L CB -0.070 42.058 42.059 0.115 0.000 0.953 35 L HN 0.236 nan 8.230 nan 0.000 0.452 36 Q N 0.336 119.976 119.800 -0.267 0.000 1.993 36 Q HA -0.161 4.177 4.340 -0.002 0.000 0.202 36 Q C -0.541 175.170 176.000 -0.481 0.000 0.984 36 Q CA 1.614 56.936 55.803 -0.803 0.000 0.837 36 Q CB -1.010 27.302 28.738 -0.709 0.000 0.902 36 Q HN 0.409 nan 8.270 nan 0.000 0.423 37 P HA -0.135 nan 4.420 nan 0.000 0.219 37 P C 1.253 178.491 177.300 -0.103 0.000 1.150 37 P CA 1.153 64.175 63.100 -0.130 0.000 0.814 37 P CB -0.023 31.623 31.700 -0.089 0.000 0.787 38 L N -1.082 120.074 121.223 -0.112 0.000 2.046 38 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 38 L C 2.788 179.628 176.870 -0.050 0.000 1.077 38 L CA 1.310 56.032 54.840 -0.196 0.000 0.747 38 L CB -0.971 40.955 42.059 -0.222 0.000 0.896 38 L HN -0.097 nan 8.230 nan 0.000 0.432 39 L N -0.966 120.349 121.223 0.154 0.000 2.109 39 L HA -0.172 4.166 4.340 -0.002 0.000 0.207 39 L C 2.694 179.739 176.870 0.292 0.000 1.086 39 L CA 0.961 56.020 54.840 0.366 0.000 0.760 39 L CB -0.430 41.938 42.059 0.514 0.000 0.910 39 L HN 0.318 nan 8.230 nan 0.000 0.437 40 Q N -0.501 119.425 119.800 0.211 0.000 2.084 40 Q HA -0.237 4.101 4.340 -0.002 0.000 0.202 40 Q C 2.413 178.490 176.000 0.127 0.000 0.978 40 Q CA 1.917 57.851 55.803 0.219 0.000 0.844 40 Q CB -0.007 28.844 28.738 0.188 0.000 0.898 40 Q HN 0.395 nan 8.270 nan 0.000 0.426 41 S N -0.333 115.399 115.700 0.054 0.000 2.359 41 S HA -0.185 4.284 4.470 -0.002 0.000 0.224 41 S C 1.951 176.579 174.600 0.047 0.000 1.035 41 S CA 1.299 59.509 58.200 0.016 0.000 1.018 41 S CB -0.352 62.811 63.200 -0.060 0.000 0.876 41 S HN 0.533 nan 8.310 nan 0.000 0.448 42 A N 0.946 123.816 122.820 0.084 0.000 1.908 42 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 42 A C 2.203 179.875 177.584 0.147 0.000 1.181 42 A CA 1.922 54.058 52.037 0.165 0.000 0.627 42 A CB -0.992 18.237 19.000 0.382 0.000 0.818 42 A HN 0.774 nan 8.150 nan 0.000 0.445 43 Q N -0.472 119.423 119.800 0.159 0.000 2.079 43 Q HA -0.106 4.233 4.340 -0.002 0.000 0.200 43 Q C 1.963 178.024 176.000 0.102 0.000 0.974 43 Q CA 1.470 57.353 55.803 0.134 0.000 0.840 43 Q CB -0.205 28.632 28.738 0.165 0.000 0.898 43 Q HN 0.671 nan 8.270 nan 0.000 0.430 44 L N 0.280 121.559 121.223 0.094 0.000 2.156 44 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 44 L C 2.440 179.343 176.870 0.055 0.000 1.095 44 L CA 1.571 56.452 54.840 0.070 0.000 0.770 44 L CB -0.273 41.821 42.059 0.060 0.000 0.914 44 L HN 0.406 nan 8.230 nan 0.000 0.439 45 T N -3.941 110.645 114.554 0.054 0.000 3.107 45 T HA 0.240 4.589 4.350 -0.002 0.000 0.249 45 T C 1.311 176.040 174.700 0.048 0.000 1.096 45 T CA 0.373 62.499 62.100 0.042 0.000 1.012 45 T CB 0.491 69.378 68.868 0.032 0.000 0.977 45 T HN 0.428 nan 8.240 nan 0.000 0.527 46 G N 1.684 110.519 108.800 0.059 0.000 2.137 46 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.237 46 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.237 46 G C -0.009 174.927 174.900 0.060 0.000 1.002 46 G CA 0.084 45.217 45.100 0.054 0.000 0.702 46 G HN 0.582 nan 8.290 nan 0.000 0.515 47 M N 0.853 120.504 119.600 0.084 0.000 2.248 47 M HA 0.260 4.739 4.480 -0.002 0.000 0.337 47 M C 0.835 177.183 176.300 0.080 0.000 1.121 47 M CA 0.642 56.002 55.300 0.101 0.000 1.155 47 M CB 0.476 33.184 32.600 0.180 0.000 1.514 47 M HN 0.125 nan 8.290 nan 0.000 0.452 48 T N 2.917 117.502 114.554 0.053 0.000 2.817 48 T HA 0.442 4.791 4.350 -0.002 0.000 0.293 48 T C -0.385 174.304 174.700 -0.019 0.000 0.964 48 T CA -0.727 61.378 62.100 0.009 0.000 1.085 48 T CB 0.429 69.293 68.868 -0.007 0.000 0.921 48 T HN 0.529 nan 8.240 nan 0.000 0.502 49 V N 1.604 121.471 119.914 -0.078 0.000 2.581 49 V HA 0.805 4.924 4.120 -0.002 0.000 0.303 49 V C -0.166 175.779 176.094 -0.248 0.000 1.041 49 V CA -0.731 61.439 62.300 -0.217 0.000 0.907 49 V CB 1.923 33.594 31.823 -0.253 0.000 0.994 49 V HN 0.777 nan 8.190 nan 0.000 0.442 50 T N 6.422 120.787 114.554 -0.314 0.000 2.842 50 T HA 0.546 4.895 4.350 -0.002 0.000 0.308 50 T C -0.212 174.263 174.700 -0.376 0.000 1.041 50 T CA -0.223 61.707 62.100 -0.284 0.000 0.964 50 T CB 0.590 69.332 68.868 -0.209 0.000 0.972 50 T HN 0.574 nan 8.240 nan 0.000 0.460 51 I N 3.968 124.251 120.570 -0.478 0.000 2.471 51 I HA 0.318 4.486 4.170 -0.002 0.000 0.286 51 I C 0.552 176.383 176.117 -0.477 0.000 1.079 51 I CA -0.261 60.641 61.300 -0.663 0.000 1.398 51 I CB 0.195 37.527 38.000 -1.114 0.000 1.403 51 I HN 0.501 nan 8.210 nan 0.000 0.530 52 K N 3.963 124.166 120.400 -0.328 0.000 2.375 52 K HA 0.722 5.041 4.320 -0.002 0.000 0.249 52 K C -0.712 175.805 176.600 -0.139 0.000 0.942 52 K CA -0.687 55.475 56.287 -0.208 0.000 0.806 52 K CB 2.603 35.017 32.500 -0.142 0.000 1.227 52 K HN 0.571 nan 8.250 nan 0.000 0.430 53 S N 0.017 115.647 115.700 -0.116 0.000 2.565 53 S HA 0.153 4.622 4.470 -0.002 0.000 0.274 53 S C 0.169 174.735 174.600 -0.056 0.000 1.144 53 S CA -0.640 57.518 58.200 -0.070 0.000 0.849 53 S CB 1.500 64.659 63.200 -0.068 0.000 1.103 53 S HN 0.531 nan 8.310 nan 0.000 0.455 54 S N 1.265 116.942 115.700 -0.038 0.000 2.383 54 S HA 0.019 4.488 4.470 -0.002 0.000 0.229 54 S C 1.042 175.629 174.600 -0.021 0.000 1.030 54 S CA 1.730 59.914 58.200 -0.028 0.000 1.002 54 S CB -0.258 62.930 63.200 -0.020 0.000 0.829 54 S HN 1.000 nan 8.310 nan 0.000 0.467 55 T N -2.284 112.261 114.554 -0.016 0.000 2.887 55 T HA 0.441 4.790 4.350 -0.002 0.000 0.288 55 T C -0.275 174.430 174.700 0.008 0.000 1.021 55 T CA -0.839 61.261 62.100 0.001 0.000 1.000 55 T CB 1.689 70.566 68.868 0.014 0.000 1.034 55 T HN 0.056 nan 8.240 nan 0.000 0.467 56 c N 2.674 121.293 118.600 0.031 0.000 2.976 56 c HA 0.419 4.988 4.570 -0.002 0.000 0.274 56 c C 0.583 174.773 174.090 0.167 0.000 1.487 56 c CA -0.497 55.879 56.329 0.079 0.000 1.789 56 c CB -1.801 40.725 42.510 0.027 0.000 2.771 56 c HN 1.044 nan 8.230 nan 0.000 0.551 57 E N 1.855 122.121 120.200 0.111 0.000 2.534 57 E HA -0.000 4.348 4.350 -0.002 0.000 0.264 57 E C 0.389 177.032 176.600 0.071 0.000 0.981 57 E CA 0.610 57.061 56.400 0.085 0.000 0.948 57 E CB 0.600 30.343 29.700 0.073 0.000 0.934 57 E HN 0.398 nan 8.360 nan 0.000 0.459 58 S N 3.384 119.079 115.700 -0.009 0.000 2.525 58 S HA 0.386 4.854 4.470 -0.002 0.000 0.285 58 S C 0.932 175.480 174.600 -0.086 0.000 1.283 58 S CA 0.582 58.694 58.200 -0.147 0.000 1.072 58 S CB -0.493 62.640 63.200 -0.111 0.000 0.867 58 S HN 1.316 nan 8.310 nan 0.000 0.492 59 G N 3.106 111.816 108.800 -0.151 0.000 2.132 59 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.234 59 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.234 59 G C 0.158 175.239 174.900 0.301 0.000 0.989 59 G CA 0.295 45.444 45.100 0.082 0.000 0.676 59 G HN 1.032 nan 8.290 nan 0.000 0.522 60 S N -0.599 115.208 115.700 0.179 0.000 2.672 60 S HA 0.736 5.205 4.470 -0.002 0.000 0.276 60 S C 1.056 175.486 174.600 -0.283 0.000 1.207 60 S CA 0.581 58.866 58.200 0.141 0.000 1.002 60 S CB 0.966 64.245 63.200 0.131 0.000 0.998 60 S HN 1.456 nan 8.310 nan 0.000 0.542 61 G N 1.021 109.373 108.800 -0.745 0.000 2.504 61 G HA2 0.626 4.585 3.960 -0.002 0.000 0.288 61 G HA3 0.626 4.585 3.960 -0.002 0.000 0.288 61 G C -0.990 173.624 174.900 -0.477 0.000 1.182 61 G CA -0.600 43.589 45.100 -1.518 0.000 0.894 61 G HN 0.719 nan 8.290 nan 0.000 0.521 62 F N -2.350 117.271 119.950 -0.549 0.000 2.662 62 F HA 0.754 5.280 4.527 -0.002 0.000 0.312 62 F C 0.007 175.685 175.800 -0.204 0.000 1.113 62 F CA -1.196 56.623 58.000 -0.301 0.000 0.951 62 F CB 1.889 40.730 39.000 -0.264 0.000 1.344 62 F HN 0.704 nan 8.300 nan 0.000 0.462 63 A N 0.601 123.375 122.820 -0.077 0.000 2.596 63 A HA 0.395 4.713 4.320 -0.002 0.000 0.276 63 A C -0.591 177.012 177.584 0.032 0.000 0.962 63 A CA -0.002 51.963 52.037 -0.120 0.000 1.010 63 A CB -0.242 18.685 19.000 -0.122 0.000 1.220 63 A HN 0.808 nan 8.150 nan 0.000 0.549 64 E N 0.177 120.457 120.200 0.135 0.000 2.263 64 E HA 0.570 4.919 4.350 -0.002 0.000 0.268 64 E C -1.954 174.672 176.600 0.044 0.000 0.884 64 E CA -0.514 55.925 56.400 0.065 0.000 0.766 64 E CB 2.335 32.036 29.700 0.001 0.000 1.196 64 E HN 0.410 nan 8.360 nan 0.000 0.416 65 V N 4.055 123.947 119.914 -0.037 0.000 2.817 65 V HA 0.341 4.460 4.120 -0.002 0.000 0.303 65 V C -1.596 174.239 176.094 -0.432 0.000 1.151 65 V CA -0.476 61.664 62.300 -0.267 0.000 0.929 65 V CB 1.919 33.562 31.823 -0.302 0.000 1.030 65 V HN 0.853 nan 8.190 nan 0.000 0.427 66 Q N 4.345 123.883 119.800 -0.438 0.000 2.230 66 Q HA 0.644 4.982 4.340 -0.002 0.000 0.253 66 Q C -1.882 173.807 176.000 -0.518 0.000 0.919 66 Q CA -0.536 55.073 55.803 -0.323 0.000 0.908 66 Q CB 1.625 30.268 28.738 -0.157 0.000 1.245 66 Q HN 0.714 nan 8.270 nan 0.000 0.437 67 F N 2.454 122.402 119.950 -0.004 0.000 2.493 67 F HA 0.446 4.971 4.527 -0.002 0.000 0.329 67 F C -0.538 175.261 175.800 -0.003 0.000 1.126 67 F CA -0.740 57.260 58.000 0.000 0.000 0.937 67 F CB 1.825 40.833 39.000 0.012 0.000 1.146 67 F HN 0.529 nan 8.300 nan 0.000 0.442 68 N N 1.586 120.373 118.700 0.145 0.000 2.258 68 N HA 0.310 5.049 4.740 -0.002 0.000 0.299 68 N C 0.371 175.932 175.510 0.084 0.000 1.047 68 N CA -0.674 52.429 53.050 0.089 0.000 0.814 68 N CB 1.222 39.730 38.487 0.036 0.000 1.413 68 N HN 0.353 nan 8.380 nan 0.000 0.478 69 N N 0.438 119.177 118.700 0.066 0.000 2.223 69 N HA -0.064 4.675 4.740 -0.002 0.000 0.185 69 N C -0.553 174.980 175.510 0.039 0.000 1.016 69 N CA 1.326 54.406 53.050 0.051 0.000 0.863 69 N CB 0.083 38.592 38.487 0.036 0.000 0.983 69 N HN 0.628 nan 8.380 nan 0.000 0.429 70 D N 0.000 120.418 120.400 0.031 0.000 6.856 70 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 70 D CA 0.000 54.012 54.000 0.020 0.000 0.868 70 D CB 0.000 40.809 40.800 0.015 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683