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 1r4q_1_J DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.690 174.700 -0.017 0.000 0.000 1 T CA 0.000 62.093 62.100 -0.011 0.000 0.000 1 T CB 0.000 68.862 68.868 -0.009 0.000 0.000 2 P HA 0.378 nan 4.420 nan 0.000 0.272 2 P C -0.678 176.598 177.300 -0.040 0.000 1.223 2 P CA -0.394 62.690 63.100 -0.027 0.000 0.784 2 P CB 0.314 32.000 31.700 -0.024 0.000 0.923 3 D N 0.910 121.284 120.400 -0.043 0.000 2.541 3 D HA -0.018 4.620 4.640 -0.002 0.000 0.231 3 D C 1.096 177.353 176.300 -0.073 0.000 1.163 3 D CA 0.159 54.124 54.000 -0.060 0.000 1.077 3 D CB -0.875 39.893 40.800 -0.052 0.000 1.110 3 D HN 0.294 nan 8.370 nan 0.000 0.499 4 c N 2.493 121.040 118.600 -0.088 0.000 2.401 4 c HA 0.038 4.606 4.570 -0.002 0.000 0.286 4 c C 0.841 174.863 174.090 -0.114 0.000 1.332 4 c CA 0.468 56.736 56.329 -0.101 0.000 1.795 4 c CB -0.616 41.818 42.510 -0.126 0.000 1.922 4 c HN 0.418 nan 8.230 nan 0.000 0.520 5 V N -1.175 118.661 119.914 -0.130 0.000 2.989 5 V HA 0.388 4.506 4.120 -0.002 0.000 0.259 5 V C -1.210 174.800 176.094 -0.140 0.000 1.813 5 V CA -0.200 62.023 62.300 -0.127 0.000 0.939 5 V CB 1.782 33.518 31.823 -0.144 0.000 1.361 5 V HN 0.274 nan 8.190 nan 0.000 0.454 6 T N 3.621 118.107 114.554 -0.114 0.000 2.971 6 T HA 0.933 5.282 4.350 -0.002 0.000 0.304 6 T C -0.150 174.494 174.700 -0.093 0.000 1.038 6 T CA 0.222 62.256 62.100 -0.110 0.000 1.007 6 T CB 1.384 70.202 68.868 -0.084 0.000 1.055 6 T HN 1.809 nan 8.240 nan 0.000 0.451 7 G N 2.111 110.852 108.800 -0.097 0.000 2.336 7 G HA2 0.360 4.319 3.960 -0.002 0.000 0.286 7 G HA3 0.360 4.319 3.960 -0.002 0.000 0.286 7 G C -1.647 173.210 174.900 -0.072 0.000 1.269 7 G CA -0.873 44.182 45.100 -0.074 0.000 0.873 7 G HN 0.639 nan 8.290 nan 0.000 0.494 8 K N -0.950 119.418 120.400 -0.054 0.000 2.117 8 K HA 0.593 4.911 4.320 -0.002 0.000 0.240 8 K C -0.486 176.079 176.600 -0.058 0.000 1.031 8 K CA -0.504 55.761 56.287 -0.038 0.000 0.909 8 K CB 1.613 34.102 32.500 -0.018 0.000 1.097 8 K HN 0.182 nan 8.250 nan 0.000 0.492 9 V N 2.501 122.394 119.914 -0.036 0.000 2.318 9 V HA 0.021 4.140 4.120 -0.002 0.000 0.271 9 V C 1.079 177.145 176.094 -0.047 0.000 1.030 9 V CA -0.015 62.251 62.300 -0.056 0.000 0.844 9 V CB 0.915 32.736 31.823 -0.004 0.000 1.015 9 V HN 0.789 nan 8.190 nan 0.000 0.460 10 E N 4.436 124.569 120.200 -0.111 0.000 2.023 10 E HA -0.100 4.248 4.350 -0.002 0.000 0.196 10 E C -0.021 176.608 176.600 0.048 0.000 1.003 10 E CA 2.008 58.368 56.400 -0.065 0.000 0.809 10 E CB 0.176 29.765 29.700 -0.183 0.000 0.755 10 E HN 0.808 nan 8.360 nan 0.000 0.449 11 Y N -3.621 116.677 120.300 -0.003 0.000 2.702 11 Y HA 0.515 5.063 4.550 -0.003 0.000 0.336 11 Y C -0.972 174.908 175.900 -0.034 0.000 1.203 11 Y CA -0.904 57.192 58.100 -0.006 0.000 1.072 11 Y CB 0.697 39.149 38.460 -0.013 0.000 1.327 11 Y HN -0.097 nan 8.280 nan 0.000 0.456 12 T N -0.531 114.123 114.554 0.167 0.000 2.907 12 T HA 0.748 5.097 4.350 -0.002 0.000 0.290 12 T C -1.414 173.242 174.700 -0.073 0.000 1.066 12 T CA -1.039 61.017 62.100 -0.073 0.000 1.012 12 T CB 2.568 71.358 68.868 -0.131 0.000 1.184 12 T HN 0.933 nan 8.240 nan 0.000 0.522 13 K N 0.557 120.723 120.400 -0.389 0.000 2.550 13 K HA 0.346 4.665 4.320 -0.002 0.000 0.252 13 K C -2.186 174.239 176.600 -0.291 0.000 0.943 13 K CA -0.794 55.376 56.287 -0.195 0.000 0.806 13 K CB 2.302 34.781 32.500 -0.035 0.000 1.289 13 K HN 0.769 nan 8.250 nan 0.000 0.435 14 Y N 4.424 124.673 120.300 -0.084 0.000 2.350 14 Y HA 0.315 4.863 4.550 -0.003 0.000 0.340 14 Y C -0.270 175.656 175.900 0.043 0.000 1.006 14 Y CA -0.258 57.898 58.100 0.094 0.000 1.166 14 Y CB 0.693 39.255 38.460 0.170 0.000 1.168 14 Y HN 0.555 nan 8.280 nan 0.000 0.502 15 N N 3.771 122.408 118.700 -0.105 0.000 2.434 15 N HA 0.002 4.741 4.740 -0.002 0.000 0.266 15 N C 0.370 175.919 175.510 0.065 0.000 1.223 15 N CA -0.198 52.838 53.050 -0.023 0.000 0.972 15 N CB 0.848 39.273 38.487 -0.104 0.000 1.207 15 N HN 0.783 nan 8.380 nan 0.000 0.525 16 D N -0.334 120.102 120.400 0.060 0.000 2.265 16 D HA -0.155 4.484 4.640 -0.002 0.000 0.208 16 D C 0.084 176.436 176.300 0.086 0.000 0.977 16 D CA 1.129 55.180 54.000 0.085 0.000 0.871 16 D CB 0.069 40.893 40.800 0.040 0.000 0.925 16 D HN 0.544 nan 8.370 nan 0.000 0.485 17 D N -1.560 118.862 120.400 0.037 0.000 2.501 17 D HA 0.051 4.690 4.640 -0.002 0.000 0.226 17 D C -0.305 176.052 176.300 0.094 0.000 1.198 17 D CA -0.144 53.891 54.000 0.060 0.000 0.830 17 D CB -0.072 40.736 40.800 0.013 0.000 1.014 17 D HN -0.008 nan 8.370 nan 0.000 0.496 18 D N -0.302 120.118 120.400 0.033 0.000 3.068 18 D HA -0.152 4.487 4.640 -0.002 0.000 0.218 18 D C -0.107 176.092 176.300 -0.169 0.000 1.145 18 D CA 1.372 55.311 54.000 -0.103 0.000 0.896 18 D CB -2.371 38.623 40.800 0.322 0.000 1.105 18 D HN 0.564 nan 8.370 nan 0.000 0.423 19 T N -2.478 111.979 114.554 -0.162 0.000 2.934 19 T HA 0.628 4.977 4.350 -0.002 0.000 0.283 19 T C -0.181 174.502 174.700 -0.028 0.000 1.005 19 T CA -0.841 61.270 62.100 0.018 0.000 1.041 19 T CB 2.048 70.934 68.868 0.029 0.000 1.042 19 T HN 0.021 nan 8.240 nan 0.000 0.505 20 F N 0.673 120.599 119.950 -0.039 0.000 2.480 20 F HA 0.603 5.129 4.527 -0.002 0.000 0.329 20 F C 0.094 175.982 175.800 0.147 0.000 1.091 20 F CA -0.576 57.413 58.000 -0.018 0.000 0.972 20 F CB 2.190 41.203 39.000 0.022 0.000 1.150 20 F HN 0.706 nan 8.300 nan 0.000 0.467 21 T N 4.798 119.234 114.554 -0.196 0.000 2.856 21 T HA 0.605 4.954 4.350 -0.002 0.000 0.283 21 T C -1.409 173.192 174.700 -0.164 0.000 1.008 21 T CA -0.510 61.580 62.100 -0.017 0.000 0.997 21 T CB 1.591 70.468 68.868 0.015 0.000 0.992 21 T HN 0.504 nan 8.240 nan 0.000 0.454 22 V N 3.145 123.055 119.914 -0.008 0.000 2.876 22 V HA 0.857 4.976 4.120 -0.002 0.000 0.312 22 V C -1.483 174.476 176.094 -0.224 0.000 1.085 22 V CA -0.938 61.298 62.300 -0.107 0.000 0.945 22 V CB 2.154 33.990 31.823 0.022 0.000 1.017 22 V HN 0.707 nan 8.190 nan 0.000 0.428 23 K N 4.496 124.649 120.400 -0.411 0.000 2.449 23 K HA 0.687 5.006 4.320 -0.002 0.000 0.257 23 K C -1.716 174.681 176.600 -0.338 0.000 0.989 23 K CA -0.323 55.674 56.287 -0.484 0.000 0.916 23 K CB 1.392 33.265 32.500 -1.045 0.000 1.136 23 K HN 0.540 nan 8.250 nan 0.000 0.439 24 V N 4.665 124.431 119.914 -0.246 0.000 2.407 24 V HA 0.677 4.796 4.120 -0.002 0.000 0.291 24 V C 0.935 176.938 176.094 -0.150 0.000 1.018 24 V CA 0.177 62.361 62.300 -0.192 0.000 0.842 24 V CB 0.564 32.257 31.823 -0.217 0.000 0.996 24 V HN 1.014 nan 8.190 nan 0.000 0.426 25 G N 5.060 113.792 108.800 -0.113 0.000 2.557 25 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.292 25 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.292 25 G C 0.605 175.464 174.900 -0.067 0.000 1.162 25 G CA 0.707 45.759 45.100 -0.081 0.000 0.964 25 G HN 0.802 nan 8.290 nan 0.000 0.541 26 D N 0.574 120.939 120.400 -0.059 0.000 2.463 26 D HA 0.088 4.727 4.640 -0.002 0.000 0.237 26 D C 0.665 176.944 176.300 -0.037 0.000 1.013 26 D CA 0.564 54.543 54.000 -0.035 0.000 0.910 26 D CB 0.004 40.792 40.800 -0.020 0.000 1.080 26 D HN 0.527 nan 8.370 nan 0.000 0.498 27 K N 1.226 121.592 120.400 -0.057 0.000 2.237 27 K HA 0.287 4.606 4.320 -0.002 0.000 0.270 27 K C -0.105 176.449 176.600 -0.077 0.000 1.015 27 K CA -0.196 56.060 56.287 -0.052 0.000 0.949 27 K CB 1.636 34.095 32.500 -0.068 0.000 0.976 27 K HN 0.165 nan 8.250 nan 0.000 0.472 28 E N 2.861 123.044 120.200 -0.029 0.000 2.129 28 E HA 0.333 4.682 4.350 -0.002 0.000 0.268 28 E C -1.121 175.497 176.600 0.031 0.000 0.900 28 E CA -0.434 55.955 56.400 -0.019 0.000 0.755 28 E CB 0.709 30.436 29.700 0.046 0.000 1.117 28 E HN 0.373 nan 8.360 nan 0.000 0.410 29 L N 4.215 125.454 121.223 0.027 0.000 2.333 29 L HA 0.651 4.990 4.340 -0.002 0.000 0.263 29 L C -0.485 176.579 176.870 0.322 0.000 1.014 29 L CA -1.118 53.794 54.840 0.120 0.000 0.820 29 L CB 1.170 43.213 42.059 -0.026 0.000 1.352 29 L HN 0.529 nan 8.230 nan 0.000 0.421 30 F N -1.353 118.760 119.950 0.272 0.000 2.679 30 F HA 0.928 5.454 4.527 -0.003 0.000 0.341 30 F C -0.504 175.293 175.800 -0.005 0.000 1.095 30 F CA -0.801 57.311 58.000 0.188 0.000 1.004 30 F CB 2.033 41.076 39.000 0.071 0.000 1.388 30 F HN 0.396 nan 8.300 nan 0.000 0.505 31 T N -0.028 114.539 114.554 0.021 0.000 3.047 31 T HA 0.269 4.618 4.350 -0.002 0.000 0.340 31 T C -0.875 173.884 174.700 0.099 0.000 1.421 31 T CA -0.370 61.527 62.100 -0.339 0.000 1.090 31 T CB 0.959 69.300 68.868 -0.879 0.000 1.292 31 T HN 0.956 nan 8.240 nan 0.000 0.480 32 N N 1.993 120.729 118.700 0.061 0.000 2.280 32 N HA 0.125 4.864 4.740 -0.002 0.000 0.192 32 N C 0.221 175.790 175.510 0.098 0.000 1.109 32 N CA -0.333 52.804 53.050 0.146 0.000 0.855 32 N CB 0.201 38.754 38.487 0.111 0.000 0.974 32 N HN 0.194 nan 8.380 nan 0.000 0.482 33 R N 0.916 121.428 120.500 0.020 0.000 2.351 33 R HA 0.040 4.379 4.340 -0.002 0.000 0.321 33 R C 0.019 176.430 176.300 0.184 0.000 1.182 33 R CA -0.490 55.633 56.100 0.038 0.000 1.011 33 R CB -0.826 29.456 30.300 -0.032 0.000 1.048 33 R HN 0.326 nan 8.270 nan 0.000 0.490 34 W N 1.778 123.050 121.300 -0.046 0.000 2.292 34 W HA -0.235 4.424 4.660 -0.002 0.000 0.304 34 W C 1.113 177.594 176.519 -0.065 0.000 1.228 34 W CA 1.467 58.785 57.345 -0.046 0.000 1.241 34 W CB -0.726 28.725 29.460 -0.015 0.000 1.142 34 W HN 0.581 nan 8.180 nan 0.000 0.520 35 N N -0.234 118.572 118.700 0.177 0.000 2.609 35 N HA -0.064 4.674 4.740 -0.002 0.000 0.190 35 N C 1.372 176.903 175.510 0.036 0.000 1.157 35 N CA 0.881 53.978 53.050 0.079 0.000 0.918 35 N CB -0.658 37.867 38.487 0.064 0.000 0.978 35 N HN 0.146 nan 8.380 nan 0.000 0.448 36 L N -0.149 121.097 121.223 0.038 0.000 2.590 36 L HA 0.124 4.462 4.340 -0.002 0.000 0.227 36 L C 1.751 178.603 176.870 -0.030 0.000 1.099 36 L CA 0.130 55.015 54.840 0.076 0.000 0.872 36 L CB -0.102 42.054 42.059 0.162 0.000 1.088 36 L HN 0.176 nan 8.230 nan 0.000 0.479 37 Q N -0.162 119.477 119.800 -0.269 0.000 2.084 37 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 37 Q C 2.368 178.099 176.000 -0.449 0.000 0.978 37 Q CA 1.853 57.165 55.803 -0.818 0.000 0.844 37 Q CB -0.261 27.873 28.738 -1.006 0.000 0.898 37 Q HN 0.346 nan 8.270 nan 0.000 0.426 38 S N 0.735 116.300 115.700 -0.224 0.000 2.368 38 S HA -0.068 4.400 4.470 -0.002 0.000 0.224 38 S C 1.956 176.527 174.600 -0.049 0.000 1.029 38 S CA 0.715 58.848 58.200 -0.112 0.000 0.988 38 S CB -0.143 63.005 63.200 -0.087 0.000 0.838 38 S HN 0.297 nan 8.310 nan 0.000 0.462 39 L N 0.890 122.089 121.223 -0.040 0.000 2.093 39 L HA -0.020 4.318 4.340 -0.002 0.000 0.208 39 L C 2.452 179.411 176.870 0.149 0.000 1.085 39 L CA 0.888 55.697 54.840 -0.051 0.000 0.755 39 L CB -0.535 41.398 42.059 -0.211 0.000 0.904 39 L HN 0.318 nan 8.230 nan 0.000 0.435 40 L N -0.556 120.817 121.223 0.250 0.000 2.044 40 L HA -0.200 4.139 4.340 -0.002 0.000 0.205 40 L C 2.542 179.579 176.870 0.279 0.000 1.075 40 L CA 0.967 56.016 54.840 0.348 0.000 0.747 40 L CB -0.380 41.933 42.059 0.424 0.000 0.903 40 L HN 0.289 nan 8.230 nan 0.000 0.435 41 L N -0.743 120.624 121.223 0.240 0.000 2.131 41 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 41 L C 2.562 179.515 176.870 0.140 0.000 1.092 41 L CA 1.296 56.268 54.840 0.219 0.000 0.759 41 L CB -0.083 42.087 42.059 0.185 0.000 0.903 41 L HN 0.277 nan 8.230 nan 0.000 0.435 42 S N -0.181 115.582 115.700 0.105 0.000 2.383 42 S HA -0.096 4.373 4.470 -0.002 0.000 0.227 42 S C 2.026 176.683 174.600 0.096 0.000 1.026 42 S CA 1.098 59.340 58.200 0.070 0.000 0.981 42 S CB -0.104 63.108 63.200 0.021 0.000 0.818 42 S HN 0.622 nan 8.310 nan 0.000 0.472 43 A N 0.853 123.766 122.820 0.153 0.000 2.015 43 A HA -0.119 4.200 4.320 -0.002 0.000 0.219 43 A C 2.035 179.689 177.584 0.117 0.000 1.163 43 A CA 1.323 53.461 52.037 0.168 0.000 0.646 43 A CB -0.494 18.661 19.000 0.259 0.000 0.806 43 A HN 0.537 nan 8.150 nan 0.000 0.448 44 Q N -0.463 119.410 119.800 0.121 0.000 2.046 44 Q HA -0.079 4.260 4.340 -0.002 0.000 0.200 44 Q C 1.910 177.956 176.000 0.078 0.000 0.975 44 Q CA 1.450 57.310 55.803 0.096 0.000 0.836 44 Q CB -0.187 28.621 28.738 0.117 0.000 0.896 44 Q HN 0.706 nan 8.270 nan 0.000 0.428 45 I N 0.363 120.980 120.570 0.078 0.000 2.361 45 I HA -0.229 3.940 4.170 -0.002 0.000 0.251 45 I C 2.180 178.326 176.117 0.048 0.000 1.133 45 I CA 1.639 62.975 61.300 0.059 0.000 1.413 45 I CB -0.118 37.914 38.000 0.054 0.000 1.073 45 I HN 0.370 nan 8.210 nan 0.000 0.424 46 T N -2.985 111.600 114.554 0.051 0.000 3.022 46 T HA 0.298 4.647 4.350 -0.002 0.000 0.250 46 T C 1.444 176.169 174.700 0.042 0.000 1.060 46 T CA 0.365 62.490 62.100 0.042 0.000 1.013 46 T CB 0.620 69.512 68.868 0.040 0.000 0.982 46 T HN 0.449 nan 8.240 nan 0.000 0.508 47 G N 2.018 110.847 108.800 0.049 0.000 2.182 47 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.248 47 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.248 47 G C -0.005 174.921 174.900 0.042 0.000 1.042 47 G CA 0.183 45.307 45.100 0.041 0.000 0.775 47 G HN 0.577 nan 8.290 nan 0.000 0.501 48 M N 0.223 119.861 119.600 0.063 0.000 2.232 48 M HA 0.281 4.760 4.480 -0.002 0.000 0.321 48 M C 1.010 177.339 176.300 0.048 0.000 1.101 48 M CA 0.589 55.932 55.300 0.071 0.000 1.181 48 M CB 0.453 33.130 32.600 0.128 0.000 1.432 48 M HN 0.135 nan 8.290 nan 0.000 0.457 49 T N 2.057 116.630 114.554 0.031 0.000 2.845 49 T HA 0.510 4.859 4.350 -0.002 0.000 0.288 49 T C -0.667 174.010 174.700 -0.037 0.000 0.980 49 T CA -0.672 61.423 62.100 -0.009 0.000 1.071 49 T CB 0.693 69.552 68.868 -0.015 0.000 0.941 49 T HN 0.536 nan 8.240 nan 0.000 0.487 50 V N 1.374 121.225 119.914 -0.105 0.000 2.962 50 V HA 0.854 4.973 4.120 -0.002 0.000 0.313 50 V C -0.432 175.532 176.094 -0.217 0.000 1.099 50 V CA -0.664 61.504 62.300 -0.221 0.000 0.971 50 V CB 2.301 33.923 31.823 -0.335 0.000 1.028 50 V HN 0.742 nan 8.190 nan 0.000 0.430 51 T N 5.358 119.766 114.554 -0.244 0.000 2.809 51 T HA 0.660 5.009 4.350 -0.002 0.000 0.284 51 T C -0.327 174.226 174.700 -0.245 0.000 0.992 51 T CA -0.173 61.809 62.100 -0.198 0.000 0.957 51 T CB 0.792 69.581 68.868 -0.131 0.000 0.942 51 T HN 0.658 nan 8.240 nan 0.000 0.439 52 I N 3.323 123.731 120.570 -0.270 0.000 2.437 52 I HA 0.460 4.629 4.170 -0.002 0.000 0.298 52 I C 0.163 176.160 176.117 -0.200 0.000 0.984 52 I CA -0.911 60.196 61.300 -0.321 0.000 1.214 52 I CB 1.595 39.252 38.000 -0.573 0.000 1.365 52 I HN 0.318 nan 8.210 nan 0.000 0.469 53 K N 3.683 124.013 120.400 -0.117 0.000 2.323 53 K HA 0.664 4.982 4.320 -0.002 0.000 0.259 53 K C -0.653 175.937 176.600 -0.017 0.000 0.947 53 K CA -0.493 55.760 56.287 -0.058 0.000 0.819 53 K CB 2.293 34.776 32.500 -0.029 0.000 1.109 53 K HN 0.649 nan 8.250 nan 0.000 0.429 54 T N 0.636 115.167 114.554 -0.039 0.000 2.775 54 T HA 0.177 4.526 4.350 -0.002 0.000 0.320 54 T C -0.532 174.140 174.700 -0.047 0.000 1.597 54 T CA -0.630 61.451 62.100 -0.031 0.000 1.022 54 T CB 1.083 69.933 68.868 -0.031 0.000 1.485 54 T HN 0.666 nan 8.240 nan 0.000 0.494 55 N N 0.686 119.362 118.700 -0.040 0.000 2.405 55 N HA 0.241 4.980 4.740 -0.002 0.000 0.175 55 N C 1.224 176.711 175.510 -0.038 0.000 1.051 55 N CA 0.419 53.455 53.050 -0.024 0.000 0.899 55 N CB 0.232 38.717 38.487 -0.002 0.000 1.000 55 N HN 0.596 nan 8.380 nan 0.000 0.451 56 A N 0.505 123.257 122.820 -0.114 0.000 2.543 56 A HA 0.085 4.404 4.320 -0.002 0.000 0.258 56 A C 0.747 178.017 177.584 -0.523 0.000 1.391 56 A CA -0.236 51.599 52.037 -0.337 0.000 1.066 56 A CB -1.013 17.776 19.000 -0.352 0.000 0.972 56 A HN 0.449 nan 8.150 nan 0.000 0.560 57 c N 2.151 120.622 118.600 -0.215 0.000 3.191 57 c HA 0.169 4.738 4.570 -0.002 0.000 0.486 57 c C 0.625 174.664 174.090 -0.085 0.000 1.321 57 c CA 0.016 56.255 56.329 -0.150 0.000 1.305 57 c CB -2.906 39.563 42.510 -0.067 0.000 1.514 57 c HN 0.748 nan 8.230 nan 0.000 0.620 58 H N -1.432 117.639 119.070 0.003 0.000 2.821 58 H HA 0.417 4.972 4.556 -0.001 0.000 0.373 58 H C -0.286 175.060 175.328 0.029 0.000 1.165 58 H CA -1.152 54.904 56.048 0.013 0.000 1.154 58 H CB -0.046 29.728 29.762 0.020 0.000 1.765 58 H HN 0.054 nan 8.280 nan 0.000 0.549 59 N N 0.949 119.759 118.700 0.182 0.000 2.301 59 N HA 0.112 4.851 4.740 -0.002 0.000 0.267 59 N C 0.848 176.494 175.510 0.227 0.000 1.304 59 N CA 2.043 55.179 53.050 0.145 0.000 0.851 59 N CB 0.517 39.070 38.487 0.111 0.000 1.070 59 N HN 1.066 nan 8.380 nan 0.000 0.483 60 G N 1.417 110.339 108.800 0.202 0.000 2.194 60 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.236 60 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.236 60 G C 0.478 175.603 174.900 0.374 0.000 0.987 60 G CA -0.061 45.206 45.100 0.278 0.000 0.635 60 G HN 0.824 nan 8.290 nan 0.000 0.520 61 G N 0.057 108.950 108.800 0.155 0.000 2.539 61 G HA2 0.661 4.619 3.960 -0.002 0.000 0.258 61 G HA3 0.661 4.619 3.960 -0.002 0.000 0.258 61 G C 0.474 175.260 174.900 -0.190 0.000 1.202 61 G CA 0.383 45.453 45.100 -0.049 0.000 0.851 61 G HN 1.240 nan 8.290 nan 0.000 0.556 62 G N -0.470 108.072 108.800 -0.430 0.000 2.356 62 G HA2 0.613 4.572 3.960 -0.002 0.000 0.322 62 G HA3 0.613 4.572 3.960 -0.002 0.000 0.322 62 G C -0.560 174.106 174.900 -0.391 0.000 1.125 62 G CA -0.575 43.942 45.100 -0.972 0.000 0.885 62 G HN 0.697 nan 8.290 nan 0.000 0.467 63 F N 0.448 120.124 119.950 -0.456 0.000 2.572 63 F HA 0.856 5.381 4.527 -0.004 0.000 0.342 63 F C 0.708 176.397 175.800 -0.185 0.000 1.064 63 F CA -1.436 56.411 58.000 -0.256 0.000 1.008 63 F CB 2.009 40.889 39.000 -0.199 0.000 1.303 63 F HN 0.336 nan 8.300 nan 0.000 0.492 64 S N -1.657 114.020 115.700 -0.038 0.000 2.918 64 S HA 0.230 4.698 4.470 -0.002 0.000 0.264 64 S C -0.288 174.340 174.600 0.046 0.000 1.078 64 S CA -0.158 57.973 58.200 -0.115 0.000 0.918 64 S CB -0.168 62.979 63.200 -0.089 0.000 0.882 64 S HN 0.717 nan 8.310 nan 0.000 0.466 65 E N 1.227 121.499 120.200 0.119 0.000 2.266 65 E HA 0.560 4.909 4.350 -0.002 0.000 0.277 65 E C -1.313 175.361 176.600 0.124 0.000 1.018 65 E CA -0.433 56.025 56.400 0.096 0.000 0.840 65 E CB 1.934 31.661 29.700 0.044 0.000 1.082 65 E HN 0.111 nan 8.360 nan 0.000 0.395 66 V N 3.079 123.030 119.914 0.062 0.000 2.932 66 V HA 0.402 4.520 4.120 -0.002 0.000 0.307 66 V C -0.683 175.325 176.094 -0.144 0.000 1.147 66 V CA -0.770 61.474 62.300 -0.093 0.000 0.951 66 V CB 1.843 33.560 31.823 -0.177 0.000 1.031 66 V HN 0.565 nan 8.190 nan 0.000 0.426 67 I N 3.633 124.054 120.570 -0.249 0.000 2.382 67 I HA 0.466 4.635 4.170 -0.002 0.000 0.285 67 I C -1.131 174.853 176.117 -0.223 0.000 1.007 67 I CA -0.151 61.071 61.300 -0.129 0.000 1.142 67 I CB 1.307 39.264 38.000 -0.072 0.000 1.289 67 I HN 0.444 nan 8.210 nan 0.000 0.453 68 F N 6.584 126.540 119.950 0.010 0.000 2.411 68 F HA 0.536 5.065 4.527 0.003 0.000 0.355 68 F C 0.769 176.571 175.800 0.004 0.000 1.117 68 F CA -0.341 57.664 58.000 0.009 0.000 1.139 68 F CB 0.697 39.707 39.000 0.016 0.000 1.120 68 F HN 0.434 nan 8.300 nan 0.000 0.493 69 R N 0.000 120.579 120.500 0.132 0.000 2.786 69 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 69 R CA 0.000 56.149 56.100 0.081 0.000 0.921 69 R CB 0.000 30.320 30.300 0.033 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535