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 2cjc_1_A DATA FIRST_RESID 2 DATA SEQUENCE VFKKVLLTGT SEESFTAAAD DAIDRAEDTL DNVVWAEVVD QGVEIGAVEE DATA SEQUENCE RTYQTEVQVA FELD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.802 176.094 -0.486 0.000 1.182 2 V CA 0.000 62.089 62.300 -0.352 0.000 1.235 2 V CB 0.000 31.715 31.823 -0.179 0.000 1.184 3 F N 2.683 122.581 119.950 -0.087 0.000 2.425 3 F HA 0.765 5.292 4.527 -0.000 0.000 0.331 3 F C 0.246 175.837 175.800 -0.349 0.000 1.085 3 F CA -0.496 57.373 58.000 -0.218 0.000 1.028 3 F CB 1.790 40.709 39.000 -0.134 0.000 1.177 3 F HN 0.409 nan 8.300 nan 0.000 0.487 4 K N 1.903 122.009 120.400 -0.489 0.000 2.328 4 K HA 0.550 4.869 4.320 -0.001 0.000 0.246 4 K C -1.466 174.737 176.600 -0.661 0.000 0.955 4 K CA -0.843 55.093 56.287 -0.585 0.000 0.817 4 K CB 1.715 33.759 32.500 -0.760 0.000 1.208 4 K HN 0.620 nan 8.250 nan 0.000 0.432 5 K N 1.872 122.093 120.400 -0.298 0.000 2.259 5 K HA 0.402 4.722 4.320 -0.001 0.000 0.252 5 K C -1.077 175.541 176.600 0.031 0.000 0.936 5 K CA -0.998 55.202 56.287 -0.145 0.000 0.810 5 K CB 2.063 34.493 32.500 -0.117 0.000 1.143 5 K HN 0.444 nan 8.250 nan 0.000 0.427 6 V N 0.283 120.273 119.914 0.126 0.000 2.715 6 V HA 0.555 4.674 4.120 -0.001 0.000 0.310 6 V C -0.998 175.124 176.094 0.047 0.000 1.054 6 V CA -1.166 61.200 62.300 0.110 0.000 0.928 6 V CB 1.566 33.473 31.823 0.140 0.000 1.007 6 V HN 0.567 nan 8.190 nan 0.000 0.437 7 L N 5.166 126.409 121.223 0.034 0.000 2.264 7 L HA 0.672 5.012 4.340 -0.001 0.000 0.287 7 L C -0.748 176.134 176.870 0.020 0.000 1.039 7 L CA -0.058 54.795 54.840 0.022 0.000 0.829 7 L CB 0.247 42.318 42.059 0.020 0.000 1.211 7 L HN 0.732 nan 8.230 nan 0.000 0.427 8 L N 3.927 125.161 121.223 0.019 0.000 2.362 8 L HA 0.609 4.949 4.340 -0.001 0.000 0.271 8 L C -0.168 176.716 176.870 0.023 0.000 1.002 8 L CA -0.606 54.244 54.840 0.017 0.000 0.818 8 L CB 2.243 44.309 42.059 0.011 0.000 1.298 8 L HN 0.403 nan 8.230 nan 0.000 0.420 9 T N 1.399 115.968 114.554 0.025 0.000 2.788 9 T HA 0.466 4.816 4.350 -0.001 0.000 0.296 9 T C 0.302 175.025 174.700 0.039 0.000 1.009 9 T CA -0.515 61.606 62.100 0.036 0.000 0.949 9 T CB 1.407 70.297 68.868 0.036 0.000 0.946 9 T HN 0.737 nan 8.240 nan 0.000 0.453 10 G N 1.968 110.798 108.800 0.051 0.000 2.477 10 G HA2 0.639 4.599 3.960 -0.001 0.000 0.304 10 G HA3 0.639 4.599 3.960 -0.001 0.000 0.304 10 G C -0.155 174.787 174.900 0.070 0.000 1.175 10 G CA -0.565 44.566 45.100 0.052 0.000 0.907 10 G HN 0.748 nan 8.290 nan 0.000 0.509 11 T N -2.659 111.931 114.554 0.059 0.000 2.903 11 T HA 0.726 5.075 4.350 -0.001 0.000 0.299 11 T C -0.611 174.127 174.700 0.063 0.000 1.093 11 T CA -0.689 61.449 62.100 0.063 0.000 1.002 11 T CB 2.007 70.894 68.868 0.032 0.000 1.127 11 T HN 1.206 nan 8.240 nan 0.000 0.488 12 S N 0.193 115.940 115.700 0.080 0.000 2.542 12 S HA 0.344 4.813 4.470 -0.001 0.000 0.276 12 S C -0.203 174.470 174.600 0.121 0.000 1.148 12 S CA -0.649 57.603 58.200 0.088 0.000 0.886 12 S CB 1.789 65.048 63.200 0.098 0.000 1.109 12 S HN 0.820 nan 8.310 nan 0.000 0.458 13 E N 1.473 121.725 120.200 0.086 0.000 2.489 13 E HA 0.063 4.412 4.350 -0.001 0.000 0.193 13 E C 0.714 177.443 176.600 0.215 0.000 1.057 13 E CA 0.190 56.646 56.400 0.093 0.000 0.866 13 E CB 0.306 30.020 29.700 0.024 0.000 0.916 13 E HN 0.501 nan 8.360 nan 0.000 0.500 14 E N 0.126 120.429 120.200 0.171 0.000 2.134 14 E HA 0.064 4.414 4.350 -0.001 0.000 0.194 14 E C 0.918 177.390 176.600 -0.213 0.000 0.937 14 E CA 0.656 57.079 56.400 0.038 0.000 0.874 14 E CB 0.418 30.113 29.700 -0.008 0.000 0.853 14 E HN 0.122 nan 8.360 nan 0.000 0.471 15 S N -1.393 114.156 115.700 -0.251 0.000 2.588 15 S HA 0.371 4.841 4.470 -0.001 0.000 0.269 15 S C 0.324 174.730 174.600 -0.323 0.000 1.157 15 S CA -0.736 57.145 58.200 -0.531 0.000 0.824 15 S CB -0.032 63.009 63.200 -0.266 0.000 1.126 15 S HN 0.009 nan 8.310 nan 0.000 0.464 16 F N 1.048 120.886 119.950 -0.186 0.000 2.161 16 F HA -0.101 4.431 4.527 0.007 0.000 0.300 16 F C 2.897 178.689 175.800 -0.012 0.000 1.089 16 F CA 1.644 59.626 58.000 -0.030 0.000 1.282 16 F CB -0.547 38.435 39.000 -0.030 0.000 1.010 16 F HN 0.648 nan 8.300 nan 0.000 0.485 17 T N -0.167 114.469 114.554 0.136 0.000 2.746 17 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 17 T C 2.220 176.958 174.700 0.063 0.000 1.039 17 T CA 1.240 63.390 62.100 0.083 0.000 1.142 17 T CB -0.532 68.361 68.868 0.043 0.000 0.866 17 T HN 0.332 nan 8.240 nan 0.000 0.444 18 A N 1.269 124.111 122.820 0.036 0.000 1.969 18 A HA 0.241 4.560 4.320 -0.001 0.000 0.218 18 A C 2.606 180.225 177.584 0.059 0.000 1.169 18 A CA 1.639 53.697 52.037 0.034 0.000 0.635 18 A CB -0.940 18.068 19.000 0.015 0.000 0.810 18 A HN 0.497 nan 8.150 nan 0.000 0.445 19 A N 0.004 122.879 122.820 0.093 0.000 1.898 19 A HA 0.184 4.504 4.320 -0.001 0.000 0.216 19 A C 2.500 180.142 177.584 0.098 0.000 1.181 19 A CA 1.935 54.041 52.037 0.114 0.000 0.620 19 A CB -1.005 18.106 19.000 0.186 0.000 0.819 19 A HN 1.015 nan 8.150 nan 0.000 0.442 20 A N 0.132 123.014 122.820 0.104 0.000 1.883 20 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 20 A C 1.802 179.419 177.584 0.054 0.000 1.186 20 A CA 1.993 54.076 52.037 0.077 0.000 0.624 20 A CB -0.672 18.373 19.000 0.076 0.000 0.822 20 A HN 0.457 nan 8.150 nan 0.000 0.444 21 D N -0.428 120.002 120.400 0.050 0.000 2.149 21 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 21 D C 1.597 177.914 176.300 0.029 0.000 0.990 21 D CA 1.633 55.655 54.000 0.035 0.000 0.839 21 D CB -0.447 40.372 40.800 0.031 0.000 0.948 21 D HN 0.566 nan 8.370 nan 0.000 0.460 22 D N 0.199 120.620 120.400 0.034 0.000 2.123 22 D HA -0.126 4.513 4.640 -0.001 0.000 0.196 22 D C 1.915 178.227 176.300 0.021 0.000 0.992 22 D CA 1.707 55.723 54.000 0.027 0.000 0.833 22 D CB -0.027 40.795 40.800 0.035 0.000 0.954 22 D HN 0.110 nan 8.370 nan 0.000 0.455 23 A N -0.071 122.765 122.820 0.027 0.000 1.898 23 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 23 A C 2.430 180.017 177.584 0.006 0.000 1.181 23 A CA 1.067 53.114 52.037 0.018 0.000 0.620 23 A CB -0.694 18.322 19.000 0.027 0.000 0.819 23 A HN 0.367 nan 8.150 nan 0.000 0.442 24 I N -0.112 120.465 120.570 0.012 0.000 2.252 24 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 24 I C 1.804 177.918 176.117 -0.005 0.000 1.102 24 I CA 1.307 62.610 61.300 0.005 0.000 1.385 24 I CB -0.487 37.524 38.000 0.018 0.000 1.064 24 I HN 0.219 nan 8.210 nan 0.000 0.414 25 D N 0.682 121.082 120.400 0.000 0.000 2.104 25 D HA -0.216 4.423 4.640 -0.001 0.000 0.194 25 D C 2.199 178.489 176.300 -0.018 0.000 0.994 25 D CA 1.168 55.165 54.000 -0.005 0.000 0.830 25 D CB -0.260 40.540 40.800 0.001 0.000 0.959 25 D HN 0.078 nan 8.370 nan 0.000 0.452 26 R N 1.087 121.576 120.500 -0.017 0.000 2.083 26 R HA -0.048 4.291 4.340 -0.001 0.000 0.237 26 R C 1.988 178.257 176.300 -0.052 0.000 1.137 26 R CA 1.780 57.863 56.100 -0.029 0.000 0.951 26 R CB -0.882 29.406 30.300 -0.020 0.000 0.851 26 R HN 0.109 nan 8.270 nan 0.000 0.434 27 A N 0.604 123.390 122.820 -0.058 0.000 1.883 27 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 27 A C 1.991 179.506 177.584 -0.116 0.000 1.186 27 A CA 1.816 53.792 52.037 -0.102 0.000 0.624 27 A CB -0.571 18.379 19.000 -0.083 0.000 0.822 27 A HN 0.546 nan 8.150 nan 0.000 0.444 28 E N -0.366 119.792 120.200 -0.070 0.000 2.268 28 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 28 E C 1.109 177.673 176.600 -0.059 0.000 0.995 28 E CA 0.838 57.203 56.400 -0.058 0.000 0.836 28 E CB -0.153 29.530 29.700 -0.027 0.000 0.763 28 E HN 0.525 nan 8.360 nan 0.000 0.491 29 D N -0.171 120.195 120.400 -0.057 0.000 2.178 29 D HA -0.076 4.563 4.640 -0.001 0.000 0.202 29 D C 1.360 177.621 176.300 -0.065 0.000 0.974 29 D CA 1.264 55.235 54.000 -0.050 0.000 0.841 29 D CB 0.105 40.880 40.800 -0.041 0.000 0.953 29 D HN 0.156 nan 8.370 nan 0.000 0.478 30 T N -1.279 113.217 114.554 -0.096 0.000 3.043 30 T HA 0.309 4.659 4.350 -0.001 0.000 0.272 30 T C 0.689 175.290 174.700 -0.166 0.000 0.990 30 T CA -0.239 61.794 62.100 -0.111 0.000 0.897 30 T CB 1.127 69.931 68.868 -0.106 0.000 1.111 30 T HN -0.084 nan 8.240 nan 0.000 0.529 31 L N 1.300 122.399 121.223 -0.208 0.000 2.370 31 L HA 0.633 4.973 4.340 -0.001 0.000 0.266 31 L C -1.171 175.596 176.870 -0.173 0.000 1.002 31 L CA -1.122 53.532 54.840 -0.309 0.000 0.818 31 L CB 2.176 43.852 42.059 -0.637 0.000 1.325 31 L HN -0.085 nan 8.230 nan 0.000 0.418 32 D N 1.445 121.778 120.400 -0.112 0.000 2.253 32 D HA 0.307 4.947 4.640 -0.001 0.000 0.249 32 D C -0.191 176.138 176.300 0.050 0.000 1.049 32 D CA 0.133 54.122 54.000 -0.019 0.000 0.929 32 D CB 0.637 41.443 40.800 0.010 0.000 1.176 32 D HN 0.446 nan 8.370 nan 0.000 0.437 33 N N 0.133 118.876 118.700 0.072 0.000 2.783 33 N HA -0.147 4.593 4.740 -0.001 0.000 0.247 33 N C -0.939 174.676 175.510 0.176 0.000 1.089 33 N CA 0.151 53.278 53.050 0.128 0.000 0.690 33 N CB -1.478 37.100 38.487 0.151 0.000 0.991 33 N HN 0.120 nan 8.380 nan 0.000 0.552 34 V N 1.090 121.072 119.914 0.114 0.000 2.529 34 V HA 0.063 4.183 4.120 -0.001 0.000 0.292 34 V C 1.811 177.966 176.094 0.100 0.000 1.028 34 V CA 0.453 62.814 62.300 0.103 0.000 1.074 34 V CB 1.394 33.235 31.823 0.030 0.000 0.958 34 V HN 0.305 nan 8.190 nan 0.000 0.481 35 V N 1.798 121.758 119.914 0.077 0.000 3.359 35 V HA 0.475 4.594 4.120 -0.001 0.000 0.245 35 V C 0.102 176.355 176.094 0.264 0.000 1.247 35 V CA 0.207 62.608 62.300 0.169 0.000 1.145 35 V CB 0.038 32.020 31.823 0.266 0.000 0.906 35 V HN 0.887 nan 8.190 nan 0.000 0.464 36 W N -0.883 120.402 121.300 -0.025 0.000 2.989 36 W HA 0.862 5.517 4.660 -0.007 0.000 0.344 36 W C -1.276 175.233 176.519 -0.017 0.000 1.233 36 W CA -0.897 56.423 57.345 -0.041 0.000 1.187 36 W CB 0.760 30.163 29.460 -0.094 0.000 1.443 36 W HN 0.154 nan 8.180 nan 0.000 0.573 37 A N 1.269 124.222 122.820 0.222 0.000 2.449 37 A HA 0.761 5.080 4.320 -0.001 0.000 0.302 37 A C -1.441 176.281 177.584 0.230 0.000 1.048 37 A CA -0.917 51.177 52.037 0.095 0.000 0.708 37 A CB 1.808 20.840 19.000 0.053 0.000 1.274 37 A HN 0.628 nan 8.150 nan 0.000 0.410 38 E N 1.109 121.409 120.200 0.167 0.000 2.176 38 E HA 0.453 4.803 4.350 -0.001 0.000 0.267 38 E C -1.013 175.632 176.600 0.076 0.000 0.893 38 E CA -0.862 55.628 56.400 0.150 0.000 0.761 38 E CB 2.310 32.117 29.700 0.178 0.000 1.133 38 E HN 0.387 nan 8.360 nan 0.000 0.409 39 V N 3.489 123.434 119.914 0.052 0.000 2.521 39 V HA -0.019 4.100 4.120 -0.001 0.000 0.286 39 V C 1.121 177.223 176.094 0.012 0.000 1.034 39 V CA 0.180 62.494 62.300 0.023 0.000 1.045 39 V CB 0.905 32.728 31.823 0.001 0.000 0.974 39 V HN 0.698 nan 8.190 nan 0.000 0.480 40 V N -0.176 119.743 119.914 0.008 0.000 3.604 40 V HA 0.533 4.653 4.120 -0.001 0.000 0.277 40 V C 0.173 176.260 176.094 -0.012 0.000 1.399 40 V CA 0.316 62.618 62.300 0.003 0.000 1.034 40 V CB 0.630 32.461 31.823 0.013 0.000 0.824 40 V HN 0.758 nan 8.190 nan 0.000 0.439 41 D N -0.807 119.581 120.400 -0.021 0.000 2.683 41 D HA 0.537 5.177 4.640 -0.001 0.000 0.246 41 D C -1.439 174.828 176.300 -0.055 0.000 1.238 41 D CA -0.216 53.763 54.000 -0.035 0.000 0.759 41 D CB 2.227 43.022 40.800 -0.009 0.000 1.349 41 D HN 0.370 nan 8.370 nan 0.000 0.426 42 Q N -0.007 119.733 119.800 -0.100 0.000 2.345 42 Q HA 0.780 5.119 4.340 -0.001 0.000 0.275 42 Q C -0.690 175.295 176.000 -0.027 0.000 1.063 42 Q CA -1.108 54.608 55.803 -0.145 0.000 0.819 42 Q CB 2.947 31.319 28.738 -0.610 0.000 1.356 42 Q HN 0.496 nan 8.270 nan 0.000 0.418 43 G N -0.085 108.830 108.800 0.192 0.000 2.645 43 G HA2 0.667 4.626 3.960 -0.001 0.000 0.292 43 G HA3 0.667 4.626 3.960 -0.001 0.000 0.292 43 G C -1.713 173.386 174.900 0.331 0.000 1.415 43 G CA -0.503 44.728 45.100 0.218 0.000 0.785 43 G HN 0.336 nan 8.290 nan 0.000 0.483 44 V N 0.306 120.325 119.914 0.176 0.000 2.569 44 V HA 0.514 4.634 4.120 -0.001 0.000 0.301 44 V C -0.708 175.369 176.094 -0.028 0.000 1.044 44 V CA -0.759 61.562 62.300 0.035 0.000 0.874 44 V CB 1.539 33.370 31.823 0.013 0.000 1.002 44 V HN 0.878 nan 8.190 nan 0.000 0.424 45 E N 3.338 123.489 120.200 -0.082 0.000 2.259 45 E HA 0.582 4.932 4.350 -0.001 0.000 0.281 45 E C -0.160 176.379 176.600 -0.102 0.000 1.027 45 E CA 0.077 56.437 56.400 -0.068 0.000 0.838 45 E CB 1.377 31.044 29.700 -0.056 0.000 1.066 45 E HN 0.579 nan 8.360 nan 0.000 0.401 46 I N 2.672 123.201 120.570 -0.067 0.000 3.873 46 I HA 0.257 4.426 4.170 -0.001 0.000 0.284 46 I C 1.792 177.881 176.117 -0.047 0.000 1.186 46 I CA 0.322 61.582 61.300 -0.067 0.000 1.362 46 I CB -0.018 37.953 38.000 -0.048 0.000 1.432 46 I HN 0.672 nan 8.210 nan 0.000 0.454 47 G N 0.815 109.595 108.800 -0.032 0.000 2.394 47 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.214 47 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.214 47 G C 1.646 176.532 174.900 -0.024 0.000 1.176 47 G CA 0.838 45.924 45.100 -0.024 0.000 0.786 47 G HN 0.405 nan 8.290 nan 0.000 0.533 48 A N -0.334 122.471 122.820 -0.025 0.000 2.206 48 A HA 0.498 4.818 4.320 -0.001 0.000 0.211 48 A C 1.008 178.576 177.584 -0.027 0.000 1.158 48 A CA 1.015 53.038 52.037 -0.022 0.000 0.761 48 A CB -0.404 18.585 19.000 -0.018 0.000 0.801 48 A HN 0.821 nan 8.150 nan 0.000 0.473 49 V N -4.870 115.022 119.914 -0.037 0.000 3.046 49 V HA 0.478 4.597 4.120 -0.001 0.000 0.316 49 V C 0.689 176.759 176.094 -0.040 0.000 1.104 49 V CA -0.685 61.590 62.300 -0.041 0.000 1.006 49 V CB 1.425 33.213 31.823 -0.058 0.000 1.058 49 V HN 0.297 nan 8.190 nan 0.000 0.440 50 E N 0.247 120.425 120.200 -0.037 0.000 2.008 50 E HA -0.006 4.343 4.350 -0.001 0.000 0.191 50 E C 0.710 177.285 176.600 -0.042 0.000 0.986 50 E CA 1.127 57.507 56.400 -0.033 0.000 0.807 50 E CB 0.225 29.910 29.700 -0.025 0.000 0.766 50 E HN 0.816 nan 8.360 nan 0.000 0.450 51 E N 0.848 121.017 120.200 -0.051 0.000 2.248 51 E HA 0.166 4.515 4.350 -0.001 0.000 0.272 51 E C -0.644 175.886 176.600 -0.117 0.000 1.008 51 E CA -0.490 55.870 56.400 -0.065 0.000 0.856 51 E CB 0.963 30.635 29.700 -0.048 0.000 1.120 51 E HN -0.001 nan 8.360 nan 0.000 0.397 52 R N 0.872 121.274 120.500 -0.163 0.000 2.566 52 R HA 0.029 4.368 4.340 -0.001 0.000 0.273 52 R C -0.446 175.588 176.300 -0.443 0.000 0.981 52 R CA 0.835 56.751 56.100 -0.308 0.000 1.091 52 R CB 0.287 30.345 30.300 -0.403 0.000 0.924 52 R HN 0.327 nan 8.270 nan 0.000 0.411 53 T N 4.013 118.304 114.554 -0.440 0.000 2.815 53 T HA 0.256 4.606 4.350 -0.001 0.000 0.289 53 T C -0.825 173.609 174.700 -0.442 0.000 1.000 53 T CA -0.615 61.259 62.100 -0.377 0.000 0.958 53 T CB 0.400 69.171 68.868 -0.160 0.000 0.944 53 T HN 0.280 nan 8.240 nan 0.000 0.442 54 Y N 2.289 122.534 120.300 -0.093 0.000 2.359 54 Y HA 0.361 4.909 4.550 -0.003 0.000 0.330 54 Y C 1.160 177.092 175.900 0.054 0.000 1.143 54 Y CA -0.467 57.564 58.100 -0.115 0.000 1.318 54 Y CB 0.632 38.829 38.460 -0.438 0.000 1.234 54 Y HN 0.429 nan 8.280 nan 0.000 0.522 55 Q N 1.691 121.680 119.800 0.314 0.000 2.356 55 Q HA 0.524 4.863 4.340 -0.001 0.000 0.270 55 Q C -1.184 174.989 176.000 0.288 0.000 1.058 55 Q CA -0.869 55.071 55.803 0.229 0.000 0.802 55 Q CB 2.520 31.339 28.738 0.135 0.000 1.303 55 Q HN 0.595 nan 8.270 nan 0.000 0.444 56 T N 1.628 116.303 114.554 0.201 0.000 2.890 56 T HA 0.217 4.566 4.350 -0.001 0.000 0.295 56 T C -1.070 173.680 174.700 0.084 0.000 0.993 56 T CA -0.582 61.606 62.100 0.147 0.000 0.979 56 T CB 1.280 70.247 68.868 0.165 0.000 0.967 56 T HN 0.509 nan 8.240 nan 0.000 0.441 57 E N 3.015 123.246 120.200 0.051 0.000 2.227 57 E HA 0.548 4.897 4.350 -0.001 0.000 0.282 57 E C -0.590 176.028 176.600 0.030 0.000 1.015 57 E CA -0.749 55.673 56.400 0.037 0.000 0.823 57 E CB 0.724 30.441 29.700 0.027 0.000 1.081 57 E HN 0.493 nan 8.360 nan 0.000 0.396 58 V N 1.484 121.416 119.914 0.030 0.000 2.789 58 V HA 0.408 4.527 4.120 -0.001 0.000 0.311 58 V C -0.674 175.431 176.094 0.018 0.000 1.073 58 V CA -1.197 61.120 62.300 0.028 0.000 0.921 58 V CB 1.825 33.667 31.823 0.032 0.000 1.009 58 V HN 0.604 nan 8.190 nan 0.000 0.426 59 Q N 2.260 122.070 119.800 0.017 0.000 2.314 59 Q HA 0.463 4.802 4.340 -0.001 0.000 0.257 59 Q C -0.682 175.282 176.000 -0.059 0.000 0.975 59 Q CA -0.172 55.626 55.803 -0.008 0.000 0.933 59 Q CB 1.817 30.558 28.738 0.005 0.000 1.195 59 Q HN 0.746 nan 8.270 nan 0.000 0.426 60 V N 2.245 122.123 119.914 -0.060 0.000 2.350 60 V HA 0.467 4.587 4.120 -0.001 0.000 0.276 60 V C 0.145 176.145 176.094 -0.155 0.000 1.028 60 V CA -0.760 61.478 62.300 -0.102 0.000 0.860 60 V CB 1.193 33.003 31.823 -0.021 0.000 0.990 60 V HN 0.765 nan 8.190 nan 0.000 0.453 61 A N 6.283 128.795 122.820 -0.513 0.000 2.309 61 A HA 0.920 5.239 4.320 -0.001 0.000 0.298 61 A C -0.659 176.728 177.584 -0.328 0.000 1.165 61 A CA -0.348 51.224 52.037 -0.775 0.000 0.821 61 A CB 0.374 18.072 19.000 -2.170 0.000 1.102 61 A HN 0.955 nan 8.150 nan 0.000 0.500 62 F N -0.149 119.658 119.950 -0.238 0.000 2.588 62 F HA 0.684 5.211 4.527 -0.001 0.000 0.310 62 F C -0.425 175.452 175.800 0.130 0.000 1.082 62 F CA -1.000 56.975 58.000 -0.042 0.000 0.929 62 F CB 1.436 40.408 39.000 -0.045 0.000 1.254 62 F HN 0.590 nan 8.300 nan 0.000 0.455 63 E N 3.390 123.773 120.200 0.304 0.000 2.259 63 E HA 0.367 4.717 4.350 -0.001 0.000 0.281 63 E C -0.965 175.671 176.600 0.060 0.000 1.037 63 E CA -0.527 55.956 56.400 0.137 0.000 0.854 63 E CB 0.880 30.665 29.700 0.142 0.000 1.051 63 E HN 0.742 nan 8.360 nan 0.000 0.409 64 L N 4.585 125.757 121.223 -0.085 0.000 2.417 64 L HA 0.224 4.564 4.340 -0.001 0.000 0.268 64 L C 0.047 176.901 176.870 -0.026 0.000 1.158 64 L CA -0.115 54.709 54.840 -0.026 0.000 0.819 64 L CB 0.457 42.463 42.059 -0.088 0.000 1.112 64 L HN 0.843 nan 8.230 nan 0.000 0.458 65 D N 0.000 120.408 120.400 0.014 0.000 6.856 65 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 65 D CA 0.000 54.001 54.000 0.002 0.000 0.868 65 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 65 D HN 0.000 nan 8.370 nan 0.000 0.683