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 1dm0_1_K 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 0.000 174.682 174.700 -0.031 0.000 0.000 1 T CA 0.000 62.086 62.100 -0.024 0.000 0.000 1 T CB 0.000 68.853 68.868 -0.025 0.000 0.000 2 P HA 0.545 nan 4.420 nan 0.000 0.281 2 P C -0.885 176.384 177.300 -0.050 0.000 1.249 2 P CA -0.548 62.531 63.100 -0.036 0.000 0.810 2 P CB 0.477 32.160 31.700 -0.027 0.000 1.008 3 D N -0.027 120.341 120.400 -0.054 0.000 2.423 3 D HA 0.024 4.680 4.640 0.026 0.000 0.238 3 D C 0.756 177.014 176.300 -0.071 0.000 1.142 3 D CA -0.062 53.895 54.000 -0.071 0.000 0.884 3 D CB 0.563 41.322 40.800 -0.067 0.000 1.199 3 D HN 0.346 nan 8.370 nan 0.000 0.438 4 c N 1.720 120.264 118.600 -0.093 0.000 2.544 4 c HA 0.411 4.997 4.570 0.026 0.000 0.475 4 c C -0.030 174.003 174.090 -0.095 0.000 1.360 4 c CA 0.102 56.377 56.329 -0.089 0.000 2.555 4 c CB 0.614 43.060 42.510 -0.108 0.000 3.012 4 c HN 0.397 nan 8.230 nan 0.000 0.552 5 V N 1.625 121.462 119.914 -0.128 0.000 2.817 5 V HA 0.489 4.625 4.120 0.026 0.000 0.303 5 V C -1.057 174.953 176.094 -0.140 0.000 1.151 5 V CA 0.035 62.261 62.300 -0.124 0.000 0.929 5 V CB 2.184 33.931 31.823 -0.127 0.000 1.030 5 V HN 0.468 nan 8.190 nan 0.000 0.427 6 T N 4.511 119.001 114.554 -0.107 0.000 2.792 6 T HA 0.890 5.255 4.350 0.026 0.000 0.280 6 T C 0.062 174.713 174.700 -0.082 0.000 0.990 6 T CA 0.209 62.248 62.100 -0.101 0.000 0.960 6 T CB 1.369 70.189 68.868 -0.080 0.000 0.939 6 T HN 1.327 nan 8.240 nan 0.000 0.439 7 G N 2.282 111.030 108.800 -0.086 0.000 2.321 7 G HA2 0.409 4.384 3.960 0.026 0.000 0.296 7 G HA3 0.409 4.384 3.960 0.026 0.000 0.296 7 G C -1.871 172.996 174.900 -0.055 0.000 1.287 7 G CA -0.895 44.168 45.100 -0.061 0.000 0.846 7 G HN 0.484 nan 8.290 nan 0.000 0.508 8 K N -0.085 120.295 120.400 -0.033 0.000 2.087 8 K HA 0.509 4.845 4.320 0.026 0.000 0.255 8 K C -0.050 176.534 176.600 -0.027 0.000 0.988 8 K CA -0.641 55.637 56.287 -0.014 0.000 0.915 8 K CB 2.356 34.858 32.500 0.003 0.000 1.043 8 K HN 0.249 nan 8.250 nan 0.000 0.457 9 V N 3.236 123.145 119.914 -0.009 0.000 2.341 9 V HA -0.045 4.091 4.120 0.026 0.000 0.248 9 V C 1.915 178.004 176.094 -0.008 0.000 1.107 9 V CA 0.335 62.624 62.300 -0.019 0.000 1.069 9 V CB -0.254 31.587 31.823 0.030 0.000 1.177 9 V HN 0.834 nan 8.190 nan 0.000 0.492 10 E N 5.071 125.245 120.200 -0.044 0.000 2.118 10 E HA -0.138 4.227 4.350 0.026 0.000 0.195 10 E C 0.070 176.757 176.600 0.145 0.000 0.992 10 E CA 1.311 57.728 56.400 0.028 0.000 0.804 10 E CB 0.248 29.976 29.700 0.047 0.000 0.741 10 E HN 0.813 nan 8.360 nan 0.000 0.458 11 Y N -2.051 118.255 120.300 0.011 0.000 2.604 11 Y HA 0.443 5.006 4.550 0.021 0.000 0.331 11 Y C -0.821 175.066 175.900 -0.023 0.000 1.158 11 Y CA -0.863 57.239 58.100 0.003 0.000 1.056 11 Y CB 0.838 39.294 38.460 -0.008 0.000 1.330 11 Y HN -0.106 nan 8.280 nan 0.000 0.457 12 T N -0.423 114.192 114.554 0.101 0.000 2.940 12 T HA 0.764 5.130 4.350 0.026 0.000 0.288 12 T C -1.203 173.377 174.700 -0.201 0.000 1.045 12 T CA -1.091 60.919 62.100 -0.150 0.000 1.018 12 T CB 2.501 71.310 68.868 -0.097 0.000 1.151 12 T HN 0.762 nan 8.240 nan 0.000 0.529 13 K N 0.618 120.667 120.400 -0.585 0.000 2.581 13 K HA 0.333 4.669 4.320 0.026 0.000 0.249 13 K C -2.130 174.249 176.600 -0.369 0.000 0.966 13 K CA -0.735 55.378 56.287 -0.290 0.000 0.811 13 K CB 2.000 34.422 32.500 -0.130 0.000 1.223 13 K HN 0.734 nan 8.250 nan 0.000 0.438 14 Y N 4.284 124.509 120.300 -0.126 0.000 2.383 14 Y HA 0.303 4.867 4.550 0.023 0.000 0.344 14 Y C -0.366 175.549 175.900 0.024 0.000 0.986 14 Y CA -0.360 57.787 58.100 0.079 0.000 1.175 14 Y CB 0.571 39.179 38.460 0.247 0.000 1.152 14 Y HN 0.517 nan 8.280 nan 0.000 0.511 15 N N 4.593 123.115 118.700 -0.297 0.000 2.495 15 N HA -0.001 4.754 4.740 0.026 0.000 0.280 15 N C 0.752 176.178 175.510 -0.139 0.000 1.168 15 N CA -0.249 52.690 53.050 -0.184 0.000 0.978 15 N CB 0.975 39.314 38.487 -0.246 0.000 1.191 15 N HN 0.814 nan 8.380 nan 0.000 0.497 16 D N 0.896 121.273 120.400 -0.038 0.000 2.157 16 D HA -0.212 4.444 4.640 0.026 0.000 0.191 16 D C 0.353 176.650 176.300 -0.006 0.000 1.004 16 D CA 1.540 55.547 54.000 0.012 0.000 0.854 16 D CB -0.043 40.760 40.800 0.006 0.000 0.936 16 D HN 0.653 nan 8.370 nan 0.000 0.446 17 D N -0.532 119.818 120.400 -0.084 0.000 2.336 17 D HA -0.042 4.614 4.640 0.026 0.000 0.229 17 D C -0.298 175.927 176.300 -0.125 0.000 1.061 17 D CA 0.240 54.196 54.000 -0.074 0.000 0.875 17 D CB -0.524 40.202 40.800 -0.123 0.000 0.904 17 D HN 0.127 nan 8.370 nan 0.000 0.525 18 D N -0.550 119.702 120.400 -0.246 0.000 2.746 18 D HA -0.158 4.498 4.640 0.026 0.000 0.236 18 D C -0.450 175.407 176.300 -0.739 0.000 1.129 18 D CA 1.323 55.005 54.000 -0.530 0.000 0.691 18 D CB -2.330 38.492 40.800 0.036 0.000 1.077 18 D HN 0.524 nan 8.370 nan 0.000 0.432 19 T N -3.106 111.128 114.554 -0.534 0.000 2.925 19 T HA 0.671 5.036 4.350 0.026 0.000 0.285 19 T C -0.293 174.257 174.700 -0.250 0.000 1.021 19 T CA -0.993 60.891 62.100 -0.360 0.000 1.042 19 T CB 1.945 70.668 68.868 -0.242 0.000 1.037 19 T HN 0.059 nan 8.240 nan 0.000 0.481 20 F N 1.055 120.843 119.950 -0.269 0.000 2.436 20 F HA 0.552 5.089 4.527 0.016 0.000 0.340 20 F C 0.176 175.976 175.800 -0.001 0.000 1.113 20 F CA -0.535 57.375 58.000 -0.149 0.000 1.022 20 F CB 1.881 40.829 39.000 -0.086 0.000 1.128 20 F HN 0.663 nan 8.300 nan 0.000 0.466 21 T N 5.169 119.547 114.554 -0.292 0.000 2.829 21 T HA 0.560 4.926 4.350 0.026 0.000 0.282 21 T C -1.069 173.505 174.700 -0.209 0.000 0.990 21 T CA -0.414 61.615 62.100 -0.117 0.000 1.028 21 T CB 1.300 70.122 68.868 -0.077 0.000 0.951 21 T HN 0.354 nan 8.240 nan 0.000 0.460 22 V N 3.964 123.874 119.914 -0.007 0.000 2.540 22 V HA 0.552 4.688 4.120 0.026 0.000 0.302 22 V C -0.400 175.581 176.094 -0.188 0.000 1.035 22 V CA -0.859 61.407 62.300 -0.057 0.000 0.873 22 V CB 1.994 33.897 31.823 0.133 0.000 0.992 22 V HN 0.723 nan 8.190 nan 0.000 0.428 23 K N 4.872 125.023 120.400 -0.416 0.000 2.334 23 K HA 0.674 5.009 4.320 0.026 0.000 0.265 23 K C -1.611 174.810 176.600 -0.298 0.000 1.039 23 K CA -0.193 55.806 56.287 -0.480 0.000 0.920 23 K CB 1.320 33.174 32.500 -1.077 0.000 1.160 23 K HN 0.382 nan 8.250 nan 0.000 0.451 24 V N 4.511 124.308 119.914 -0.196 0.000 2.525 24 V HA 0.743 4.879 4.120 0.026 0.000 0.299 24 V C 0.573 176.599 176.094 -0.114 0.000 1.034 24 V CA 0.128 62.339 62.300 -0.149 0.000 0.863 24 V CB 0.878 32.599 31.823 -0.169 0.000 0.999 24 V HN 1.057 nan 8.190 nan 0.000 0.423 25 G N 5.055 113.807 108.800 -0.080 0.000 2.512 25 G HA2 -0.216 3.760 3.960 0.026 0.000 0.254 25 G HA3 -0.216 3.760 3.960 0.026 0.000 0.254 25 G C 0.274 175.149 174.900 -0.041 0.000 1.199 25 G CA 0.400 45.466 45.100 -0.057 0.000 0.941 25 G HN 0.927 nan 8.290 nan 0.000 0.569 26 D N 0.884 121.266 120.400 -0.030 0.000 2.339 26 D HA 0.155 4.811 4.640 0.026 0.000 0.217 26 D C 0.687 176.983 176.300 -0.007 0.000 1.050 26 D CA 0.684 54.678 54.000 -0.010 0.000 0.856 26 D CB 0.152 40.952 40.800 -0.000 0.000 0.922 26 D HN 0.553 nan 8.370 nan 0.000 0.518 27 K N 0.502 120.885 120.400 -0.028 0.000 2.221 27 K HA 0.436 4.772 4.320 0.026 0.000 0.243 27 K C -0.545 176.029 176.600 -0.042 0.000 0.968 27 K CA -0.611 55.665 56.287 -0.019 0.000 0.846 27 K CB 2.222 34.702 32.500 -0.033 0.000 1.141 27 K HN -0.043 nan 8.250 nan 0.000 0.434 28 E N 2.618 122.814 120.200 -0.007 0.000 2.255 28 E HA 0.271 4.637 4.350 0.026 0.000 0.245 28 E C -1.024 175.607 176.600 0.053 0.000 0.909 28 E CA -0.253 56.139 56.400 -0.014 0.000 0.747 28 E CB 0.543 30.266 29.700 0.038 0.000 1.215 28 E HN 0.370 nan 8.360 nan 0.000 0.424 29 L N 3.189 124.458 121.223 0.076 0.000 2.298 29 L HA 0.702 5.057 4.340 0.026 0.000 0.268 29 L C -0.344 176.674 176.870 0.247 0.000 1.010 29 L CA -1.209 53.725 54.840 0.157 0.000 0.812 29 L CB 0.833 42.988 42.059 0.160 0.000 1.331 29 L HN 0.399 nan 8.230 nan 0.000 0.450 30 F N -2.053 117.911 119.950 0.023 0.000 2.626 30 F HA 0.822 5.363 4.527 0.024 0.000 0.311 30 F C -0.637 174.807 175.800 -0.593 0.000 1.088 30 F CA -0.632 57.257 58.000 -0.184 0.000 0.949 30 F CB 1.866 40.770 39.000 -0.160 0.000 1.322 30 F HN 0.402 nan 8.300 nan 0.000 0.461 31 T N 0.422 114.603 114.554 -0.621 0.000 2.901 31 T HA 0.368 4.733 4.350 0.026 0.000 0.293 31 T C -0.370 174.168 174.700 -0.269 0.000 1.084 31 T CA -0.425 61.200 62.100 -0.792 0.000 1.008 31 T CB 1.374 69.600 68.868 -1.070 0.000 1.170 31 T HN 0.934 nan 8.240 nan 0.000 0.509 32 N N 1.346 119.885 118.700 -0.268 0.000 2.177 32 N HA 0.066 4.822 4.740 0.026 0.000 0.218 32 N C -0.377 174.930 175.510 -0.339 0.000 1.182 32 N CA -0.548 52.341 53.050 -0.269 0.000 0.882 32 N CB 0.346 38.768 38.487 -0.109 0.000 1.052 32 N HN 0.268 nan 8.380 nan 0.000 0.519 33 R N 0.866 121.223 120.500 -0.238 0.000 2.370 33 R HA 0.062 4.418 4.340 0.026 0.000 0.309 33 R C 0.313 176.553 176.300 -0.101 0.000 1.059 33 R CA -0.398 55.643 56.100 -0.098 0.000 0.981 33 R CB -0.283 29.989 30.300 -0.048 0.000 0.972 33 R HN 0.292 nan 8.270 nan 0.000 0.437 34 W N 1.558 122.854 121.300 -0.006 0.000 2.402 34 W HA -0.027 4.648 4.660 0.024 0.000 0.286 34 W C 1.304 177.809 176.519 -0.024 0.000 1.221 34 W CA 0.534 57.876 57.345 -0.006 0.000 1.257 34 W CB -0.123 29.343 29.460 0.011 0.000 1.120 34 W HN 0.506 nan 8.180 nan 0.000 0.551 35 N N 0.164 118.977 118.700 0.188 0.000 2.494 35 N HA -0.011 4.745 4.740 0.026 0.000 0.182 35 N C 1.379 176.924 175.510 0.058 0.000 1.076 35 N CA 0.747 53.861 53.050 0.105 0.000 0.908 35 N CB -0.288 38.252 38.487 0.089 0.000 0.967 35 N HN 0.273 nan 8.380 nan 0.000 0.449 36 L N 0.575 121.826 121.223 0.047 0.000 2.592 36 L HA 0.096 4.452 4.340 0.026 0.000 0.227 36 L C 2.035 178.887 176.870 -0.030 0.000 1.127 36 L CA 0.153 55.036 54.840 0.071 0.000 0.884 36 L CB 0.181 42.314 42.059 0.124 0.000 1.065 36 L HN 0.067 nan 8.230 nan 0.000 0.457 37 Q N -1.257 118.426 119.800 -0.195 0.000 2.061 37 Q HA -0.124 4.232 4.340 0.026 0.000 0.195 37 Q C 2.257 178.011 176.000 -0.410 0.000 0.967 37 Q CA 1.297 56.728 55.803 -0.620 0.000 0.829 37 Q CB 0.135 28.526 28.738 -0.578 0.000 0.900 37 Q HN 0.324 nan 8.270 nan 0.000 0.450 38 S N 0.964 116.551 115.700 -0.189 0.000 2.359 38 S HA -0.148 4.337 4.470 0.026 0.000 0.222 38 S C 1.986 176.545 174.600 -0.069 0.000 1.038 38 S CA 1.164 59.307 58.200 -0.095 0.000 1.051 38 S CB -0.442 62.726 63.200 -0.053 0.000 0.944 38 S HN 0.274 nan 8.310 nan 0.000 0.433 39 L N 0.845 122.029 121.223 -0.064 0.000 2.051 39 L HA -0.205 4.151 4.340 0.026 0.000 0.214 39 L C 2.339 179.220 176.870 0.018 0.000 1.076 39 L CA 1.369 56.142 54.840 -0.113 0.000 0.758 39 L CB -0.890 41.077 42.059 -0.154 0.000 0.890 39 L HN 0.324 nan 8.230 nan 0.000 0.433 40 L N -0.849 120.469 121.223 0.158 0.000 2.109 40 L HA -0.176 4.180 4.340 0.026 0.000 0.207 40 L C 2.511 179.520 176.870 0.231 0.000 1.086 40 L CA 0.481 55.497 54.840 0.292 0.000 0.760 40 L CB -0.362 41.927 42.059 0.384 0.000 0.910 40 L HN 0.185 nan 8.230 nan 0.000 0.437 41 L N -0.757 120.568 121.223 0.169 0.000 2.131 41 L HA -0.165 4.191 4.340 0.026 0.000 0.210 41 L C 2.471 179.399 176.870 0.097 0.000 1.092 41 L CA 1.656 56.597 54.840 0.169 0.000 0.759 41 L CB -0.368 41.778 42.059 0.144 0.000 0.903 41 L HN 0.123 nan 8.230 nan 0.000 0.435 42 S N -0.545 115.179 115.700 0.041 0.000 2.414 42 S HA 0.009 4.495 4.470 0.026 0.000 0.227 42 S C 2.070 176.685 174.600 0.025 0.000 1.022 42 S CA 0.786 58.990 58.200 0.007 0.000 0.958 42 S CB -0.411 62.757 63.200 -0.054 0.000 0.797 42 S HN 0.603 nan 8.310 nan 0.000 0.493 43 A N 1.385 124.239 122.820 0.056 0.000 2.015 43 A HA -0.131 4.204 4.320 0.026 0.000 0.219 43 A C 2.100 179.752 177.584 0.114 0.000 1.163 43 A CA 1.399 53.508 52.037 0.120 0.000 0.646 43 A CB -0.524 18.668 19.000 0.321 0.000 0.806 43 A HN 0.544 nan 8.150 nan 0.000 0.448 44 Q N -0.314 119.557 119.800 0.118 0.000 2.020 44 Q HA -0.100 4.256 4.340 0.026 0.000 0.198 44 Q C 1.932 177.979 176.000 0.079 0.000 0.974 44 Q CA 1.557 57.422 55.803 0.103 0.000 0.829 44 Q CB -0.221 28.594 28.738 0.129 0.000 0.894 44 Q HN 0.662 nan 8.270 nan 0.000 0.433 45 I N 0.838 121.451 120.570 0.072 0.000 2.179 45 I HA -0.234 3.952 4.170 0.026 0.000 0.242 45 I C 2.265 178.407 176.117 0.041 0.000 1.088 45 I CA 1.687 63.020 61.300 0.054 0.000 1.357 45 I CB -0.320 37.708 38.000 0.046 0.000 1.051 45 I HN 0.359 nan 8.210 nan 0.000 0.409 46 T N -1.448 113.127 114.554 0.036 0.000 3.219 46 T HA 0.270 4.636 4.350 0.026 0.000 0.249 46 T C 1.409 176.129 174.700 0.034 0.000 1.099 46 T CA 0.264 62.381 62.100 0.028 0.000 0.988 46 T CB -0.238 68.640 68.868 0.017 0.000 0.999 46 T HN 0.589 nan 8.240 nan 0.000 0.550 47 G N 2.103 110.928 108.800 0.042 0.000 2.179 47 G HA2 -0.279 3.697 3.960 0.026 0.000 0.257 47 G HA3 -0.279 3.697 3.960 0.026 0.000 0.257 47 G C 0.136 175.062 174.900 0.044 0.000 1.010 47 G CA 0.434 45.557 45.100 0.040 0.000 0.736 47 G HN 0.670 nan 8.290 nan 0.000 0.513 48 M N -0.016 119.622 119.600 0.063 0.000 2.232 48 M HA 0.346 4.842 4.480 0.026 0.000 0.321 48 M C 0.498 176.834 176.300 0.059 0.000 1.101 48 M CA 0.538 55.884 55.300 0.077 0.000 1.181 48 M CB 0.352 33.033 32.600 0.135 0.000 1.432 48 M HN 0.040 nan 8.290 nan 0.000 0.457 49 T N 2.514 117.093 114.554 0.040 0.000 2.756 49 T HA 0.512 4.878 4.350 0.026 0.000 0.290 49 T C -0.420 174.265 174.700 -0.025 0.000 0.985 49 T CA -0.688 61.413 62.100 0.001 0.000 0.955 49 T CB 0.600 69.465 68.868 -0.006 0.000 0.930 49 T HN 0.546 nan 8.240 nan 0.000 0.451 50 V N 2.215 122.083 119.914 -0.078 0.000 2.667 50 V HA 0.844 4.980 4.120 0.026 0.000 0.308 50 V C -0.160 175.807 176.094 -0.213 0.000 1.048 50 V CA -0.628 61.556 62.300 -0.192 0.000 0.928 50 V CB 2.033 33.704 31.823 -0.254 0.000 1.004 50 V HN 0.696 nan 8.190 nan 0.000 0.444 51 T N 5.680 120.080 114.554 -0.256 0.000 2.786 51 T HA 0.595 4.961 4.350 0.026 0.000 0.283 51 T C -0.165 174.355 174.700 -0.299 0.000 0.992 51 T CA -0.118 61.849 62.100 -0.223 0.000 0.954 51 T CB 0.772 69.540 68.868 -0.167 0.000 0.934 51 T HN 0.639 nan 8.240 nan 0.000 0.440 52 I N 3.447 123.820 120.570 -0.328 0.000 2.365 52 I HA 0.341 4.527 4.170 0.026 0.000 0.291 52 I C 0.317 176.280 176.117 -0.258 0.000 1.004 52 I CA -0.637 60.412 61.300 -0.418 0.000 1.311 52 I CB 1.170 38.812 38.000 -0.597 0.000 1.401 52 I HN 0.324 nan 8.210 nan 0.000 0.491 53 K N 3.874 124.157 120.400 -0.195 0.000 2.235 53 K HA 0.576 4.912 4.320 0.026 0.000 0.266 53 K C -0.438 176.121 176.600 -0.068 0.000 0.980 53 K CA -0.321 55.898 56.287 -0.112 0.000 0.849 53 K CB 1.856 34.306 32.500 -0.083 0.000 1.098 53 K HN 0.658 nan 8.250 nan 0.000 0.445 54 T N 0.238 114.753 114.554 -0.066 0.000 2.830 54 T HA 0.230 4.595 4.350 0.026 0.000 0.322 54 T C -0.333 174.332 174.700 -0.057 0.000 1.501 54 T CA -0.810 61.260 62.100 -0.050 0.000 1.036 54 T CB 0.900 69.738 68.868 -0.050 0.000 1.379 54 T HN 0.515 nan 8.240 nan 0.000 0.493 55 N N 1.052 119.722 118.700 -0.050 0.000 2.446 55 N HA 0.127 4.883 4.740 0.026 0.000 0.179 55 N C 0.783 176.270 175.510 -0.039 0.000 1.054 55 N CA 0.587 53.617 53.050 -0.034 0.000 0.905 55 N CB 0.168 38.647 38.487 -0.015 0.000 0.973 55 N HN 0.712 nan 8.380 nan 0.000 0.448 56 A N 0.915 123.668 122.820 -0.111 0.000 3.094 56 A HA 0.205 4.540 4.320 0.026 0.000 0.288 56 A C 0.155 177.448 177.584 -0.486 0.000 1.519 56 A CA -0.472 51.408 52.037 -0.261 0.000 1.227 56 A CB -0.612 18.215 19.000 -0.287 0.000 1.175 56 A HN 0.299 nan 8.150 nan 0.000 0.568 57 c N 5.945 124.415 118.600 -0.217 0.000 2.518 57 c HA 0.540 5.126 4.570 0.026 0.000 0.456 57 c C 0.167 174.189 174.090 -0.113 0.000 1.016 57 c CA -0.202 56.031 56.329 -0.160 0.000 1.210 57 c CB -2.293 40.184 42.510 -0.055 0.000 1.542 57 c HN 0.811 nan 8.230 nan 0.000 0.545 58 H N 1.628 120.703 119.070 0.008 0.000 2.967 58 H HA 0.323 4.895 4.556 0.027 0.000 0.318 58 H C -1.060 174.285 175.328 0.030 0.000 1.375 58 H CA -0.940 55.116 56.048 0.014 0.000 1.132 58 H CB 0.130 29.902 29.762 0.016 0.000 1.848 58 H HN 0.245 nan 8.280 nan 0.000 0.524 59 N N 0.053 118.872 118.700 0.198 0.000 2.411 59 N HA 0.111 4.867 4.740 0.026 0.000 0.261 59 N C 1.295 176.932 175.510 0.212 0.000 1.248 59 N CA 2.194 55.330 53.050 0.143 0.000 0.885 59 N CB 0.773 39.328 38.487 0.112 0.000 1.062 59 N HN 0.920 nan 8.380 nan 0.000 0.471 60 G N 1.076 109.983 108.800 0.178 0.000 2.213 60 G HA2 -0.220 3.756 3.960 0.026 0.000 0.236 60 G HA3 -0.220 3.756 3.960 0.026 0.000 0.236 60 G C 0.578 175.642 174.900 0.274 0.000 0.991 60 G CA 0.046 45.294 45.100 0.248 0.000 0.629 60 G HN 0.858 nan 8.290 nan 0.000 0.517 61 G N 0.269 109.087 108.800 0.029 0.000 2.664 61 G HA2 0.602 4.578 3.960 0.026 0.000 0.242 61 G HA3 0.602 4.578 3.960 0.026 0.000 0.242 61 G C 0.675 175.431 174.900 -0.239 0.000 1.225 61 G CA 0.608 45.590 45.100 -0.196 0.000 0.849 61 G HN 1.290 nan 8.290 nan 0.000 0.581 62 G N -1.168 107.386 108.800 -0.409 0.000 2.471 62 G HA2 0.785 4.761 3.960 0.026 0.000 0.332 62 G HA3 0.785 4.761 3.960 0.026 0.000 0.332 62 G C -1.017 173.618 174.900 -0.442 0.000 1.176 62 G CA -0.649 43.915 45.100 -0.893 0.000 0.949 62 G HN 1.089 nan 8.290 nan 0.000 0.488 63 F N -1.996 117.670 119.950 -0.473 0.000 2.668 63 F HA 0.745 5.287 4.527 0.025 0.000 0.309 63 F C 0.131 175.805 175.800 -0.211 0.000 1.117 63 F CA -1.101 56.733 58.000 -0.276 0.000 0.951 63 F CB 1.599 40.460 39.000 -0.232 0.000 1.323 63 F HN 0.289 nan 8.300 nan 0.000 0.451 64 S N -0.955 114.815 115.700 0.118 0.000 2.691 64 S HA 0.204 4.690 4.470 0.026 0.000 0.258 64 S C -0.456 174.237 174.600 0.155 0.000 1.078 64 S CA -0.207 58.027 58.200 0.057 0.000 1.000 64 S CB 0.337 63.536 63.200 -0.001 0.000 0.942 64 S HN 0.679 nan 8.310 nan 0.000 0.521 65 E N 1.503 121.787 120.200 0.140 0.000 2.179 65 E HA 0.655 5.021 4.350 0.026 0.000 0.275 65 E C -1.277 175.292 176.600 -0.052 0.000 0.945 65 E CA -0.504 55.917 56.400 0.036 0.000 0.792 65 E CB 2.305 31.998 29.700 -0.011 0.000 1.125 65 E HN -0.043 nan 8.360 nan 0.000 0.397 66 V N 3.043 122.878 119.914 -0.132 0.000 3.087 66 V HA 0.466 4.601 4.120 0.026 0.000 0.306 66 V C -0.720 175.139 176.094 -0.391 0.000 1.187 66 V CA -0.790 61.295 62.300 -0.358 0.000 0.999 66 V CB 2.169 33.668 31.823 -0.541 0.000 1.049 66 V HN 0.574 nan 8.190 nan 0.000 0.431 67 I N 2.478 122.770 120.570 -0.464 0.000 2.436 67 I HA 0.495 4.681 4.170 0.026 0.000 0.289 67 I C -1.341 174.505 176.117 -0.451 0.000 1.010 67 I CA -0.261 60.851 61.300 -0.314 0.000 1.098 67 I CB 1.817 39.715 38.000 -0.170 0.000 1.266 67 I HN 0.427 nan 8.210 nan 0.000 0.434 68 F N 5.582 125.518 119.950 -0.024 0.000 2.391 68 F HA 0.554 5.095 4.527 0.023 0.000 0.359 68 F C 0.629 176.418 175.800 -0.017 0.000 1.122 68 F CA -0.446 57.542 58.000 -0.020 0.000 1.120 68 F CB 0.699 39.694 39.000 -0.010 0.000 1.142 68 F HN 0.348 nan 8.300 nan 0.000 0.483 69 R N 0.000 120.564 120.500 0.107 0.000 2.786 69 R HA 0.000 4.356 4.340 0.026 0.000 0.208 69 R CA 0.000 56.135 56.100 0.058 0.000 0.921 69 R CB 0.000 30.306 30.300 0.011 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535