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 1r4p_1_D 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 0.000 177.519 177.584 -0.109 0.000 0.000 1 A CA 0.000 51.994 52.037 -0.071 0.000 0.000 1 A CB 0.000 18.967 19.000 -0.055 0.000 0.000 2 D N 1.271 121.606 120.400 -0.109 0.000 2.365 2 D HA 0.397 5.037 4.640 -0.000 0.000 0.237 2 D C 0.886 177.091 176.300 -0.157 0.000 1.190 2 D CA -0.161 53.749 54.000 -0.149 0.000 0.867 2 D CB 0.946 41.671 40.800 -0.125 0.000 1.050 2 D HN 0.484 nan 8.370 nan 0.000 0.491 3 c N 2.129 120.587 118.600 -0.237 0.000 2.492 3 c HA 0.431 5.001 4.570 -0.000 0.000 0.279 3 c C 1.102 175.080 174.090 -0.186 0.000 1.335 3 c CA 0.149 56.349 56.329 -0.216 0.000 1.734 3 c CB -0.433 41.840 42.510 -0.395 0.000 2.027 3 c HN 0.708 nan 8.230 nan 0.000 0.496 4 A N -0.123 122.524 122.820 -0.288 0.000 2.589 4 A HA 0.689 5.008 4.320 -0.000 0.000 0.296 4 A C -1.063 176.392 177.584 -0.216 0.000 1.062 4 A CA -0.439 51.482 52.037 -0.192 0.000 0.686 4 A CB 1.033 19.944 19.000 -0.149 0.000 1.282 4 A HN 0.282 nan 8.150 nan 0.000 0.404 5 K N 1.363 121.678 120.400 -0.142 0.000 2.565 5 K HA 0.653 4.973 4.320 -0.000 0.000 0.249 5 K C -0.283 176.259 176.600 -0.097 0.000 0.958 5 K CA 0.239 56.443 56.287 -0.139 0.000 0.806 5 K CB 1.845 34.276 32.500 -0.115 0.000 1.194 5 K HN 2.017 nan 8.250 nan 0.000 0.434 6 G N 2.559 111.302 108.800 -0.095 0.000 2.317 6 G HA2 0.132 4.092 3.960 -0.000 0.000 0.293 6 G HA3 0.132 4.092 3.960 -0.000 0.000 0.293 6 G C -1.702 173.167 174.900 -0.052 0.000 1.287 6 G CA -0.975 44.088 45.100 -0.061 0.000 0.850 6 G HN 0.435 nan 8.290 nan 0.000 0.515 7 K N -0.317 120.067 120.400 -0.028 0.000 2.118 7 K HA 0.512 4.832 4.320 -0.000 0.000 0.264 7 K C -0.028 176.563 176.600 -0.016 0.000 1.000 7 K CA -0.499 55.784 56.287 -0.007 0.000 0.929 7 K CB 1.783 34.290 32.500 0.011 0.000 1.021 7 K HN 0.330 nan 8.250 nan 0.000 0.463 8 I N 2.977 123.551 120.570 0.008 0.000 2.505 8 I HA -0.075 4.095 4.170 -0.000 0.000 0.287 8 I C 1.241 177.359 176.117 0.003 0.000 1.104 8 I CA 0.403 61.700 61.300 -0.004 0.000 1.387 8 I CB 0.482 38.518 38.000 0.061 0.000 1.404 8 I HN 0.669 nan 8.210 nan 0.000 0.528 9 E N 6.041 126.207 120.200 -0.058 0.000 2.170 9 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 9 E C -0.445 176.224 176.600 0.115 0.000 0.981 9 E CA 0.849 57.248 56.400 -0.001 0.000 0.830 9 E CB 0.279 29.952 29.700 -0.044 0.000 0.775 9 E HN 0.586 nan 8.360 nan 0.000 0.470 10 F N -1.052 118.917 119.950 0.030 0.000 2.741 10 F HA 0.516 5.043 4.527 -0.000 0.000 0.311 10 F C -1.078 174.728 175.800 0.010 0.000 1.149 10 F CA -1.544 56.468 58.000 0.021 0.000 0.930 10 F CB 0.943 39.944 39.000 0.002 0.000 1.312 10 F HN -0.214 nan 8.300 nan 0.000 0.450 11 S N 0.979 116.899 115.700 0.368 0.000 2.634 11 S HA 0.844 5.314 4.470 -0.000 0.000 0.296 11 S C -1.409 173.224 174.600 0.056 0.000 1.104 11 S CA -0.892 57.371 58.200 0.106 0.000 0.920 11 S CB 2.376 65.623 63.200 0.079 0.000 1.111 11 S HN 1.068 nan 8.310 nan 0.000 0.493 12 K N 0.560 120.755 120.400 -0.341 0.000 2.550 12 K HA 0.356 4.675 4.320 -0.000 0.000 0.252 12 K C -2.289 174.053 176.600 -0.430 0.000 0.943 12 K CA -0.648 55.513 56.287 -0.210 0.000 0.806 12 K CB 1.682 34.187 32.500 0.009 0.000 1.289 12 K HN 0.752 nan 8.250 nan 0.000 0.435 13 Y N 4.059 124.236 120.300 -0.205 0.000 2.327 13 Y HA 0.343 4.892 4.550 -0.000 0.000 0.336 13 Y C -0.459 175.453 175.900 0.019 0.000 1.035 13 Y CA -0.149 57.971 58.100 0.034 0.000 1.165 13 Y CB 0.743 39.331 38.460 0.214 0.000 1.181 13 Y HN 0.579 nan 8.280 nan 0.000 0.494 14 N N 4.295 122.877 118.700 -0.196 0.000 2.482 14 N HA 0.059 4.798 4.740 -0.000 0.000 0.279 14 N C 0.784 176.293 175.510 -0.001 0.000 1.182 14 N CA -0.385 52.618 53.050 -0.078 0.000 0.969 14 N CB 1.109 39.508 38.487 -0.147 0.000 1.201 14 N HN 0.842 nan 8.380 nan 0.000 0.523 15 E N 0.159 120.377 120.200 0.030 0.000 2.204 15 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 15 E C 0.021 176.644 176.600 0.039 0.000 0.990 15 E CA 1.056 57.499 56.400 0.071 0.000 0.821 15 E CB 0.132 29.850 29.700 0.031 0.000 0.750 15 E HN 0.552 nan 8.360 nan 0.000 0.477 16 D N -0.405 119.960 120.400 -0.058 0.000 2.319 16 D HA -0.082 4.557 4.640 -0.000 0.000 0.230 16 D C -0.096 176.134 176.300 -0.117 0.000 1.094 16 D CA 0.319 54.270 54.000 -0.082 0.000 0.856 16 D CB 0.001 40.706 40.800 -0.159 0.000 0.915 16 D HN 0.069 nan 8.370 nan 0.000 0.517 17 D N -0.445 119.866 120.400 -0.147 0.000 2.946 17 D HA -0.165 4.475 4.640 -0.000 0.000 0.202 17 D C 0.311 176.211 176.300 -0.666 0.000 1.068 17 D CA 1.467 55.270 54.000 -0.328 0.000 1.011 17 D CB -1.946 38.887 40.800 0.055 0.000 1.105 17 D HN 0.581 nan 8.370 nan 0.000 0.425 18 T N -2.108 112.168 114.554 -0.463 0.000 2.770 18 T HA 0.551 4.901 4.350 -0.000 0.000 0.281 18 T C -0.043 174.525 174.700 -0.220 0.000 0.981 18 T CA -0.660 61.244 62.100 -0.327 0.000 0.955 18 T CB 1.713 70.515 68.868 -0.111 0.000 1.060 18 T HN 0.083 nan 8.240 nan 0.000 0.531 19 F N -0.175 119.659 119.950 -0.192 0.000 2.561 19 F HA 0.542 5.069 4.527 -0.000 0.000 0.313 19 F C -0.542 175.328 175.800 0.117 0.000 1.126 19 F CA -0.440 57.511 58.000 -0.080 0.000 0.918 19 F CB 2.278 41.236 39.000 -0.069 0.000 1.199 19 F HN 0.735 nan 8.300 nan 0.000 0.444 20 T N 5.350 119.818 114.554 -0.143 0.000 2.856 20 T HA 0.669 5.019 4.350 -0.000 0.000 0.283 20 T C -1.001 173.695 174.700 -0.007 0.000 1.008 20 T CA -0.570 61.585 62.100 0.092 0.000 0.997 20 T CB 1.554 70.496 68.868 0.124 0.000 0.992 20 T HN 0.532 nan 8.240 nan 0.000 0.454 21 V N 0.650 120.631 119.914 0.112 0.000 2.823 21 V HA 0.740 4.860 4.120 -0.000 0.000 0.312 21 V C -0.581 175.371 176.094 -0.237 0.000 1.072 21 V CA -1.242 61.030 62.300 -0.047 0.000 0.937 21 V CB 1.882 33.758 31.823 0.089 0.000 1.013 21 V HN 0.798 nan 8.190 nan 0.000 0.430 22 K N 2.350 122.410 120.400 -0.566 0.000 2.265 22 K HA 0.778 5.098 4.320 -0.000 0.000 0.267 22 K C -1.654 174.779 176.600 -0.279 0.000 0.994 22 K CA -0.505 55.431 56.287 -0.585 0.000 0.860 22 K CB 1.742 33.554 32.500 -1.147 0.000 1.099 22 K HN 0.733 nan 8.250 nan 0.000 0.448 23 V N 3.888 123.732 119.914 -0.116 0.000 2.686 23 V HA 0.142 4.261 4.120 -0.000 0.000 0.306 23 V C -0.476 175.607 176.094 -0.019 0.000 1.065 23 V CA -0.651 61.607 62.300 -0.069 0.000 0.894 23 V CB 1.510 33.280 31.823 -0.089 0.000 1.004 23 V HN 1.051 nan 8.190 nan 0.000 0.424 24 D N 3.782 124.160 120.400 -0.038 0.000 2.708 24 D HA -0.163 4.477 4.640 -0.000 0.000 0.236 24 D C 1.271 177.561 176.300 -0.018 0.000 1.146 24 D CA 2.157 56.144 54.000 -0.022 0.000 0.662 24 D CB -1.014 39.777 40.800 -0.015 0.000 1.059 24 D HN 1.663 nan 8.370 nan 0.000 0.428 25 G N -0.528 108.248 108.800 -0.040 0.000 2.168 25 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.263 25 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.263 25 G C 0.348 175.204 174.900 -0.073 0.000 0.977 25 G CA 0.849 45.923 45.100 -0.043 0.000 0.659 25 G HN 0.613 nan 8.290 nan 0.000 0.533 26 K N 0.189 120.526 120.400 -0.105 0.000 2.318 26 K HA 0.527 4.847 4.320 -0.000 0.000 0.249 26 K C -0.406 175.950 176.600 -0.406 0.000 0.942 26 K CA -0.723 55.417 56.287 -0.245 0.000 0.808 26 K CB 1.911 34.272 32.500 -0.233 0.000 1.189 26 K HN 0.276 nan 8.250 nan 0.000 0.428 27 E N 1.629 121.533 120.200 -0.493 0.000 2.216 27 E HA 0.296 4.646 4.350 -0.000 0.000 0.279 27 E C -1.264 174.973 176.600 -0.605 0.000 0.997 27 E CA -0.568 55.599 56.400 -0.390 0.000 0.817 27 E CB 1.028 30.646 29.700 -0.135 0.000 1.096 27 E HN 0.321 nan 8.360 nan 0.000 0.393 28 Y N 1.884 122.191 120.300 0.013 0.000 2.477 28 Y HA 0.359 4.909 4.550 -0.000 0.000 0.347 28 Y C -0.539 175.548 175.900 0.313 0.000 0.981 28 Y CA -1.075 57.073 58.100 0.081 0.000 1.033 28 Y CB 1.229 39.613 38.460 -0.127 0.000 1.245 28 Y HN 0.505 nan 8.280 nan 0.000 0.455 29 W N 0.962 122.515 121.300 0.422 0.000 2.719 29 W HA 0.808 5.468 4.660 -0.000 0.000 0.352 29 W C -1.491 174.970 176.519 -0.098 0.000 1.085 29 W CA -1.139 56.320 57.345 0.191 0.000 1.187 29 W CB 1.617 31.096 29.460 0.031 0.000 1.417 29 W HN 0.542 nan 8.180 nan 0.000 0.557 30 T N 0.373 114.836 114.554 -0.151 0.000 2.912 30 T HA 0.266 4.616 4.350 -0.000 0.000 0.299 30 T C 0.531 175.152 174.700 -0.131 0.000 1.052 30 T CA -0.150 61.593 62.100 -0.594 0.000 0.996 30 T CB 1.393 69.534 68.868 -1.211 0.000 1.070 30 T HN 0.496 nan 8.240 nan 0.000 0.465 31 S N 3.451 119.087 115.700 -0.106 0.000 2.556 31 S HA 0.252 4.722 4.470 -0.000 0.000 0.216 31 S C 0.642 175.011 174.600 -0.385 0.000 0.970 31 S CA -0.537 57.534 58.200 -0.214 0.000 0.912 31 S CB 0.017 63.186 63.200 -0.053 0.000 0.790 31 S HN 0.560 nan 8.310 nan 0.000 0.504 32 R N 1.300 121.629 120.500 -0.285 0.000 2.343 32 R HA 0.105 4.444 4.340 -0.000 0.000 0.326 32 R C -0.040 176.196 176.300 -0.107 0.000 1.055 32 R CA -0.134 55.868 56.100 -0.163 0.000 0.961 32 R CB -0.234 29.989 30.300 -0.129 0.000 0.978 32 R HN 0.575 nan 8.270 nan 0.000 0.443 33 W N 2.292 123.578 121.300 -0.023 0.000 2.350 33 W HA -0.221 4.439 4.660 -0.000 0.000 0.289 33 W C 2.029 178.523 176.519 -0.041 0.000 1.215 33 W CA 0.980 58.313 57.345 -0.021 0.000 1.236 33 W CB -0.129 29.333 29.460 0.003 0.000 1.130 33 W HN 0.610 nan 8.180 nan 0.000 0.541 34 N N 1.045 119.871 118.700 0.209 0.000 2.289 34 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 34 N C 1.379 176.923 175.510 0.055 0.000 1.016 34 N CA 1.386 54.501 53.050 0.109 0.000 0.872 34 N CB -1.102 37.435 38.487 0.084 0.000 0.973 34 N HN 0.279 nan 8.380 nan 0.000 0.433 35 L N 0.246 121.491 121.223 0.036 0.000 2.395 35 L HA 0.002 4.342 4.340 -0.000 0.000 0.218 35 L C 2.516 179.330 176.870 -0.093 0.000 1.130 35 L CA 0.415 55.279 54.840 0.039 0.000 0.826 35 L CB -0.313 41.786 42.059 0.067 0.000 0.941 35 L HN 0.144 nan 8.230 nan 0.000 0.451 36 Q N 0.647 120.302 119.800 -0.242 0.000 2.002 36 Q HA -0.173 4.166 4.340 -0.000 0.000 0.204 36 Q C -0.442 175.305 176.000 -0.422 0.000 0.988 36 Q CA 1.623 57.025 55.803 -0.669 0.000 0.843 36 Q CB -1.147 27.274 28.738 -0.527 0.000 0.908 36 Q HN 0.435 nan 8.270 nan 0.000 0.420 37 P HA -0.139 nan 4.420 nan 0.000 0.218 37 P C 1.362 178.615 177.300 -0.078 0.000 1.149 37 P CA 1.208 64.257 63.100 -0.085 0.000 0.817 37 P CB -0.105 31.567 31.700 -0.047 0.000 0.785 38 L N -1.174 119.988 121.223 -0.100 0.000 2.056 38 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 38 L C 2.808 179.658 176.870 -0.034 0.000 1.078 38 L CA 1.236 55.960 54.840 -0.194 0.000 0.749 38 L CB -1.138 40.748 42.059 -0.289 0.000 0.901 38 L HN -0.097 nan 8.230 nan 0.000 0.433 39 L N -0.562 120.757 121.223 0.159 0.000 2.109 39 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 39 L C 2.771 179.817 176.870 0.294 0.000 1.086 39 L CA 1.088 56.146 54.840 0.364 0.000 0.760 39 L CB -0.464 41.859 42.059 0.439 0.000 0.910 39 L HN 0.359 nan 8.230 nan 0.000 0.437 40 Q N -0.312 119.613 119.800 0.208 0.000 2.119 40 Q HA -0.180 4.160 4.340 -0.000 0.000 0.201 40 Q C 2.270 178.356 176.000 0.143 0.000 0.972 40 Q CA 1.722 57.668 55.803 0.237 0.000 0.847 40 Q CB 0.134 29.008 28.738 0.227 0.000 0.903 40 Q HN 0.424 nan 8.270 nan 0.000 0.433 41 S N 0.381 116.123 115.700 0.070 0.000 2.368 41 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 41 S C 1.940 176.573 174.600 0.056 0.000 1.030 41 S CA 0.968 59.184 58.200 0.028 0.000 0.999 41 S CB -0.263 62.907 63.200 -0.050 0.000 0.844 41 S HN 0.562 nan 8.310 nan 0.000 0.459 42 A N 1.272 124.152 122.820 0.101 0.000 1.902 42 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 42 A C 2.100 179.772 177.584 0.147 0.000 1.181 42 A CA 1.790 53.931 52.037 0.173 0.000 0.623 42 A CB -0.766 18.464 19.000 0.382 0.000 0.818 42 A HN 0.568 nan 8.150 nan 0.000 0.443 43 Q N -0.422 119.476 119.800 0.164 0.000 2.061 43 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 43 Q C 2.000 178.064 176.000 0.108 0.000 0.984 43 Q CA 1.652 57.539 55.803 0.139 0.000 0.846 43 Q CB -0.255 28.588 28.738 0.174 0.000 0.902 43 Q HN 0.673 nan 8.270 nan 0.000 0.421 44 L N 0.120 121.404 121.223 0.102 0.000 2.083 44 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 44 L C 2.322 179.228 176.870 0.061 0.000 1.083 44 L CA 1.709 56.595 54.840 0.077 0.000 0.752 44 L CB -0.317 41.782 42.059 0.067 0.000 0.899 44 L HN 0.442 nan 8.230 nan 0.000 0.433 45 T N -4.312 110.278 114.554 0.060 0.000 3.069 45 T HA 0.283 4.633 4.350 -0.000 0.000 0.252 45 T C 1.269 176.000 174.700 0.051 0.000 1.053 45 T CA 0.279 62.407 62.100 0.048 0.000 0.964 45 T CB 0.577 69.468 68.868 0.039 0.000 1.005 45 T HN 0.404 nan 8.240 nan 0.000 0.532 46 G N 2.094 110.930 108.800 0.061 0.000 2.221 46 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.265 46 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.265 46 G C -0.007 174.927 174.900 0.056 0.000 1.041 46 G CA 0.183 45.316 45.100 0.054 0.000 0.807 46 G HN 0.597 nan 8.290 nan 0.000 0.502 47 M N 0.747 120.394 119.600 0.079 0.000 2.238 47 M HA 0.235 4.714 4.480 -0.000 0.000 0.347 47 M C 0.899 177.239 176.300 0.067 0.000 1.173 47 M CA 0.450 55.803 55.300 0.089 0.000 1.147 47 M CB 0.522 33.218 32.600 0.159 0.000 1.547 47 M HN 0.109 nan 8.290 nan 0.000 0.455 48 T N 3.362 117.939 114.554 0.038 0.000 2.779 48 T HA 0.378 4.727 4.350 -0.000 0.000 0.296 48 T C -0.187 174.493 174.700 -0.033 0.000 0.938 48 T CA -0.656 61.441 62.100 -0.005 0.000 1.119 48 T CB 0.052 68.910 68.868 -0.016 0.000 0.891 48 T HN 0.529 nan 8.240 nan 0.000 0.526 49 V N 1.851 121.710 119.914 -0.091 0.000 2.769 49 V HA 0.812 4.932 4.120 -0.000 0.000 0.312 49 V C -0.063 175.876 176.094 -0.258 0.000 1.058 49 V CA -0.763 61.406 62.300 -0.220 0.000 0.952 49 V CB 2.002 33.652 31.823 -0.289 0.000 1.019 49 V HN 0.735 nan 8.190 nan 0.000 0.445 50 T N 5.832 120.192 114.554 -0.324 0.000 2.791 50 T HA 0.569 4.919 4.350 -0.000 0.000 0.288 50 T C -0.326 174.123 174.700 -0.419 0.000 0.999 50 T CA -0.197 61.719 62.100 -0.307 0.000 0.952 50 T CB 0.734 69.466 68.868 -0.227 0.000 0.938 50 T HN 0.569 nan 8.240 nan 0.000 0.444 51 I N 3.942 124.194 120.570 -0.530 0.000 2.352 51 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 51 I C 0.446 176.235 176.117 -0.548 0.000 1.036 51 I CA -0.499 60.347 61.300 -0.757 0.000 1.336 51 I CB 0.555 37.831 38.000 -1.208 0.000 1.407 51 I HN 0.478 nan 8.210 nan 0.000 0.497 52 K N 4.203 124.369 120.400 -0.390 0.000 2.292 52 K HA 0.660 4.980 4.320 -0.000 0.000 0.257 52 K C -0.494 175.998 176.600 -0.179 0.000 0.940 52 K CA -0.430 55.710 56.287 -0.245 0.000 0.811 52 K CB 2.312 34.716 32.500 -0.160 0.000 1.120 52 K HN 0.594 nan 8.250 nan 0.000 0.428 53 S N 0.007 115.613 115.700 -0.157 0.000 2.611 53 S HA 0.165 4.635 4.470 -0.000 0.000 0.268 53 S C 0.305 174.867 174.600 -0.063 0.000 1.156 53 S CA -0.521 57.622 58.200 -0.094 0.000 0.817 53 S CB 1.103 64.247 63.200 -0.092 0.000 1.122 53 S HN 0.613 nan 8.310 nan 0.000 0.466 54 S N 0.619 116.297 115.700 -0.037 0.000 2.489 54 S HA 0.170 4.640 4.470 -0.000 0.000 0.228 54 S C 0.704 175.302 174.600 -0.003 0.000 0.995 54 S CA 0.884 59.072 58.200 -0.020 0.000 0.934 54 S CB -0.630 62.563 63.200 -0.011 0.000 0.771 54 S HN 1.173 nan 8.310 nan 0.000 0.522 55 T N -2.546 112.015 114.554 0.011 0.000 2.893 55 T HA 0.566 4.916 4.350 -0.000 0.000 0.293 55 T C -0.012 174.734 174.700 0.077 0.000 1.027 55 T CA -0.743 61.380 62.100 0.039 0.000 0.988 55 T CB 1.397 70.297 68.868 0.054 0.000 1.043 55 T HN 0.125 nan 8.240 nan 0.000 0.461 56 c N 1.123 119.777 118.600 0.091 0.000 3.183 56 c HA 0.341 4.910 4.570 -0.000 0.000 0.285 56 c C 0.801 175.012 174.090 0.202 0.000 1.313 56 c CA -0.328 56.108 56.329 0.178 0.000 1.711 56 c CB -1.302 41.255 42.510 0.079 0.000 2.135 56 c HN 0.912 nan 8.230 nan 0.000 0.651 57 E N 1.748 122.004 120.200 0.094 0.000 2.415 57 E HA 0.124 4.474 4.350 -0.000 0.000 0.262 57 E C 0.482 177.030 176.600 -0.087 0.000 1.038 57 E CA 0.349 56.759 56.400 0.016 0.000 0.921 57 E CB 0.422 30.131 29.700 0.016 0.000 0.950 57 E HN 0.250 nan 8.360 nan 0.000 0.438 58 S N 1.457 117.049 115.700 -0.180 0.000 2.558 58 S HA 0.300 4.770 4.470 -0.000 0.000 0.288 58 S C 1.153 175.651 174.600 -0.171 0.000 1.318 58 S CA 0.883 58.882 58.200 -0.337 0.000 1.056 58 S CB -0.089 62.982 63.200 -0.215 0.000 0.853 58 S HN 0.805 nan 8.310 nan 0.000 0.505 59 G N 3.074 111.777 108.800 -0.161 0.000 2.176 59 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.232 59 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.232 59 G C 0.195 175.250 174.900 0.259 0.000 0.986 59 G CA 0.163 45.317 45.100 0.090 0.000 0.643 59 G HN 0.880 nan 8.290 nan 0.000 0.522 60 S N 0.341 116.107 115.700 0.109 0.000 2.592 60 S HA 0.607 5.076 4.470 -0.000 0.000 0.271 60 S C 0.929 175.434 174.600 -0.160 0.000 1.326 60 S CA 0.183 58.473 58.200 0.150 0.000 1.024 60 S CB 1.504 64.817 63.200 0.189 0.000 0.921 60 S HN 1.217 nan 8.310 nan 0.000 0.527 61 G N 0.387 108.857 108.800 -0.550 0.000 2.502 61 G HA2 0.694 4.654 3.960 -0.000 0.000 0.305 61 G HA3 0.694 4.654 3.960 -0.000 0.000 0.305 61 G C -0.909 173.656 174.900 -0.557 0.000 1.190 61 G CA -0.678 43.450 45.100 -1.620 0.000 0.933 61 G HN 0.584 nan 8.290 nan 0.000 0.503 62 F N -2.767 116.745 119.950 -0.731 0.000 2.662 62 F HA 0.760 5.286 4.527 -0.000 0.000 0.312 62 F C 0.111 175.722 175.800 -0.315 0.000 1.113 62 F CA -1.125 56.632 58.000 -0.406 0.000 0.951 62 F CB 1.813 40.607 39.000 -0.344 0.000 1.344 62 F HN 0.682 nan 8.300 nan 0.000 0.462 63 A N 0.227 122.964 122.820 -0.140 0.000 2.701 63 A HA 0.400 4.720 4.320 -0.000 0.000 0.241 63 A C -0.417 177.160 177.584 -0.011 0.000 1.231 63 A CA 0.073 51.995 52.037 -0.192 0.000 1.003 63 A CB -0.160 18.753 19.000 -0.144 0.000 1.281 63 A HN 0.795 nan 8.150 nan 0.000 0.600 64 E N -0.083 120.191 120.200 0.124 0.000 2.256 64 E HA 0.587 4.936 4.350 -0.000 0.000 0.268 64 E C -1.862 174.768 176.600 0.050 0.000 0.877 64 E CA -0.508 55.930 56.400 0.063 0.000 0.757 64 E CB 2.390 32.086 29.700 -0.007 0.000 1.183 64 E HN 0.288 nan 8.360 nan 0.000 0.418 65 V N 3.757 123.641 119.914 -0.051 0.000 2.969 65 V HA 0.372 4.492 4.120 -0.000 0.000 0.304 65 V C -1.751 174.103 176.094 -0.400 0.000 1.192 65 V CA -0.463 61.669 62.300 -0.280 0.000 0.962 65 V CB 2.022 33.663 31.823 -0.303 0.000 1.045 65 V HN 0.845 nan 8.190 nan 0.000 0.428 66 Q N 3.997 123.532 119.800 -0.442 0.000 2.274 66 Q HA 0.627 4.967 4.340 -0.000 0.000 0.260 66 Q C -1.942 173.764 176.000 -0.490 0.000 0.974 66 Q CA -0.604 55.003 55.803 -0.326 0.000 0.876 66 Q CB 1.776 30.413 28.738 -0.167 0.000 1.297 66 Q HN 0.702 nan 8.270 nan 0.000 0.446 67 F N 2.873 122.813 119.950 -0.016 0.000 2.347 67 F HA 0.412 4.939 4.527 -0.000 0.000 0.366 67 F C -0.126 175.667 175.800 -0.012 0.000 1.107 67 F CA -0.595 57.398 58.000 -0.010 0.000 1.058 67 F CB 1.233 40.235 39.000 0.003 0.000 1.236 67 F HN 0.541 nan 8.300 nan 0.000 0.456 68 N N 1.098 119.866 118.700 0.113 0.000 2.485 68 N HA 0.341 5.080 4.740 -0.000 0.000 0.280 68 N C 0.531 176.085 175.510 0.074 0.000 1.205 68 N CA -0.627 52.464 53.050 0.070 0.000 0.959 68 N CB 0.731 39.229 38.487 0.018 0.000 1.206 68 N HN 0.330 nan 8.380 nan 0.000 0.545 69 N N -0.008 118.721 118.700 0.048 0.000 2.353 69 N HA 0.027 4.767 4.740 -0.000 0.000 0.185 69 N C -0.880 174.647 175.510 0.028 0.000 1.098 69 N CA 0.299 53.373 53.050 0.040 0.000 0.872 69 N CB -0.096 38.409 38.487 0.030 0.000 0.970 69 N HN 0.614 nan 8.380 nan 0.000 0.467 70 D N 0.000 120.413 120.400 0.021 0.000 6.856 70 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 70 D CA 0.000 54.008 54.000 0.013 0.000 0.868 70 D CB 0.000 40.803 40.800 0.004 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683