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 1y4d_1_I DATA FIRST_RESID 21 DATA SEQUENCE KTEWPELVGK SVEEAKKVIL QDKPAAQIIV LPVGTIVTRS YRIDRVRLFV DATA SEQUENCE DRLDNIAQVP RVG 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.415 176.600 -0.309 0.000 0.988 21 K CA 0.000 56.153 56.287 -0.223 0.000 0.838 21 K CB 0.000 32.371 32.500 -0.214 0.000 1.064 22 T N -2.120 112.214 114.554 -0.366 0.000 3.058 22 T HA 0.152 4.502 4.350 0.000 0.000 0.278 22 T C -0.259 174.240 174.700 -0.334 0.000 0.974 22 T CA 0.003 61.939 62.100 -0.272 0.000 0.893 22 T CB 0.209 69.033 68.868 -0.073 0.000 1.138 22 T HN 0.416 nan 8.240 nan 0.000 0.529 23 E N -0.519 119.316 120.200 -0.608 0.000 2.380 23 E HA 0.401 4.751 4.350 0.000 0.000 0.281 23 E C -1.920 174.383 176.600 -0.495 0.000 0.999 23 E CA -1.131 55.078 56.400 -0.320 0.000 0.800 23 E CB 0.060 29.711 29.700 -0.082 0.000 1.228 23 E HN 0.452 nan 8.360 nan 0.000 0.436 24 W N 0.950 122.268 121.300 0.031 0.000 1.817 24 W HA 0.316 4.976 4.660 0.000 0.000 0.289 24 W C -2.422 174.112 176.519 0.026 0.000 0.841 24 W CA -2.415 54.945 57.345 0.024 0.000 2.216 24 W CB 0.951 30.423 29.460 0.020 0.000 2.396 24 W HN 0.584 nan 8.180 nan 0.000 0.421 25 P HA -0.293 nan 4.420 nan 0.000 0.218 25 P C 1.713 179.080 177.300 0.113 0.000 1.154 25 P CA 2.282 65.443 63.100 0.102 0.000 0.872 25 P CB 0.085 31.813 31.700 0.047 0.000 0.790 26 E N -0.240 120.033 120.200 0.123 0.000 2.448 26 E HA -0.164 4.186 4.350 0.000 0.000 0.203 26 E C 1.372 178.045 176.600 0.120 0.000 1.046 26 E CA 0.917 57.385 56.400 0.114 0.000 0.871 26 E CB -0.993 28.779 29.700 0.119 0.000 0.790 26 E HN 0.351 nan 8.360 nan 0.000 0.545 27 L N 1.389 122.701 121.223 0.148 0.000 2.667 27 L HA 0.048 4.388 4.340 0.000 0.000 0.232 27 L C 1.325 178.239 176.870 0.072 0.000 1.138 27 L CA 0.047 54.947 54.840 0.100 0.000 0.921 27 L CB 0.127 42.238 42.059 0.088 0.000 1.180 27 L HN 0.058 nan 8.230 nan 0.000 0.487 28 V N -0.624 119.335 119.914 0.076 0.000 0.716 28 V HA -0.367 3.753 4.120 0.000 0.000 0.093 28 V C 1.004 177.125 176.094 0.045 0.000 0.778 28 V CA 1.211 63.545 62.300 0.055 0.000 3.083 28 V CB -1.470 30.380 31.823 0.045 0.000 0.226 28 V HN 0.424 nan 8.190 nan 0.000 0.075 29 G N 2.146 110.967 108.800 0.034 0.000 3.717 29 G HA2 0.491 4.451 3.960 0.000 0.000 0.258 29 G HA3 0.491 4.451 3.960 0.000 0.000 0.258 29 G C 0.129 175.041 174.900 0.020 0.000 1.088 29 G CA -0.385 44.731 45.100 0.027 0.000 1.737 29 G HN 0.785 nan 8.290 nan 0.000 0.648 30 K N 0.420 120.831 120.400 0.019 0.000 2.098 30 K HA 0.366 4.686 4.320 0.000 0.000 0.257 30 K C 0.702 177.301 176.600 -0.001 0.000 0.999 30 K CA -0.474 55.818 56.287 0.008 0.000 0.924 30 K CB 1.623 34.127 32.500 0.006 0.000 1.028 30 K HN 0.265 nan 8.250 nan 0.000 0.466 31 S N 0.111 115.806 115.700 -0.008 0.000 2.606 31 S HA -0.015 4.455 4.470 0.000 0.000 0.257 31 S C 1.511 176.094 174.600 -0.028 0.000 1.327 31 S CA -0.214 57.977 58.200 -0.014 0.000 0.984 31 S CB 0.731 63.923 63.200 -0.014 0.000 0.941 31 S HN 0.354 nan 8.310 nan 0.000 0.576 32 V N 2.203 122.098 119.914 -0.031 0.000 2.282 32 V HA -0.164 3.956 4.120 0.000 0.000 0.249 32 V C 2.601 178.660 176.094 -0.058 0.000 1.057 32 V CA 2.898 65.170 62.300 -0.047 0.000 1.032 32 V CB -0.977 30.821 31.823 -0.042 0.000 0.645 32 V HN 0.937 nan 8.190 nan 0.000 0.447 33 E N -0.657 119.516 120.200 -0.046 0.000 2.072 33 E HA -0.176 4.174 4.350 0.000 0.000 0.190 33 E C 2.026 178.593 176.600 -0.055 0.000 0.982 33 E CA 1.141 57.512 56.400 -0.049 0.000 0.803 33 E CB -0.477 29.201 29.700 -0.036 0.000 0.755 33 E HN 0.951 nan 8.360 nan 0.000 0.453 34 E N 1.110 121.283 120.200 -0.045 0.000 2.118 34 E HA -0.200 4.150 4.350 0.000 0.000 0.195 34 E C 2.358 178.914 176.600 -0.074 0.000 0.992 34 E CA 1.216 57.590 56.400 -0.044 0.000 0.804 34 E CB -0.381 29.304 29.700 -0.025 0.000 0.741 34 E HN 0.392 nan 8.360 nan 0.000 0.458 35 A N 2.142 124.907 122.820 -0.092 0.000 1.873 35 A HA -0.168 4.152 4.320 0.000 0.000 0.215 35 A C 2.087 179.545 177.584 -0.210 0.000 1.186 35 A CA 1.307 53.251 52.037 -0.156 0.000 0.616 35 A CB -0.290 18.627 19.000 -0.139 0.000 0.823 35 A HN 0.036 nan 8.150 nan 0.000 0.442 36 K N -0.157 120.148 120.400 -0.159 0.000 2.074 36 K HA -0.180 4.140 4.320 0.000 0.000 0.209 36 K C 2.150 178.666 176.600 -0.140 0.000 1.048 36 K CA 1.733 57.927 56.287 -0.155 0.000 0.926 36 K CB -0.188 32.245 32.500 -0.111 0.000 0.713 36 K HN 0.403 nan 8.250 nan 0.000 0.444 37 K N 0.568 120.905 120.400 -0.105 0.000 2.001 37 K HA -0.100 4.220 4.320 0.000 0.000 0.208 37 K C 2.153 178.704 176.600 -0.081 0.000 1.048 37 K CA 1.146 57.388 56.287 -0.076 0.000 0.932 37 K CB -0.106 32.364 32.500 -0.049 0.000 0.715 37 K HN -0.074 nan 8.250 nan 0.000 0.437 38 V N 1.748 121.603 119.914 -0.099 0.000 2.287 38 V HA -0.283 3.837 4.120 0.000 0.000 0.248 38 V C 2.223 178.238 176.094 -0.132 0.000 1.053 38 V CA 1.775 64.029 62.300 -0.077 0.000 1.027 38 V CB -0.344 31.439 31.823 -0.066 0.000 0.646 38 V HN 0.283 nan 8.190 nan 0.000 0.447 39 I N -0.780 119.589 120.570 -0.336 0.000 2.163 39 I HA -0.228 3.942 4.170 0.000 0.000 0.240 39 I C 2.299 178.305 176.117 -0.184 0.000 1.081 39 I CA 1.507 62.508 61.300 -0.497 0.000 1.353 39 I CB -0.268 37.240 38.000 -0.819 0.000 1.054 39 I HN 0.229 nan 8.210 nan 0.000 0.407 40 L N -0.194 120.942 121.223 -0.146 0.000 2.017 40 L HA -0.202 4.138 4.340 0.000 0.000 0.208 40 L C 2.032 178.889 176.870 -0.021 0.000 1.073 40 L CA 0.928 55.727 54.840 -0.069 0.000 0.745 40 L CB -0.576 41.442 42.059 -0.069 0.000 0.894 40 L HN 0.271 nan 8.230 nan 0.000 0.432 41 Q N 0.119 119.907 119.800 -0.020 0.000 2.362 41 Q HA -0.110 4.230 4.340 0.000 0.000 0.210 41 Q C -0.261 175.769 176.000 0.050 0.000 0.924 41 Q CA 0.842 56.651 55.803 0.011 0.000 0.982 41 Q CB -0.239 28.502 28.738 0.005 0.000 1.028 41 Q HN 0.515 nan 8.270 nan 0.000 0.482 42 D N -1.493 118.952 120.400 0.074 0.000 1.852 42 D HA 0.018 4.658 4.640 0.000 0.000 0.559 42 D C -0.200 176.193 176.300 0.155 0.000 0.873 42 D CA 0.010 54.098 54.000 0.146 0.000 1.045 42 D CB 0.476 41.447 40.800 0.284 0.000 1.579 42 D HN 0.091 nan 8.370 nan 0.000 0.509 43 K N 1.915 122.390 120.400 0.125 0.000 2.895 43 K HA 0.249 4.569 4.320 0.000 0.000 0.191 43 K C -2.202 174.423 176.600 0.043 0.000 1.117 43 K CA -1.306 55.048 56.287 0.112 0.000 0.988 43 K CB 1.988 34.609 32.500 0.203 0.000 1.181 43 K HN -0.310 nan 8.250 nan 0.000 0.598 44 P HA -0.223 nan 4.420 nan 0.000 0.218 44 P C 0.770 178.067 177.300 -0.004 0.000 1.154 44 P CA 1.446 64.550 63.100 0.007 0.000 0.872 44 P CB 0.227 31.934 31.700 0.010 0.000 0.790 45 A N -1.118 121.702 122.820 0.001 0.000 2.307 45 A HA 0.458 4.778 4.320 0.000 0.000 0.218 45 A C 1.058 178.631 177.584 -0.018 0.000 1.228 45 A CA 0.151 52.183 52.037 -0.009 0.000 0.857 45 A CB -0.958 18.040 19.000 -0.004 0.000 0.897 45 A HN 0.232 nan 8.150 nan 0.000 0.495 46 A N 0.499 123.306 122.820 -0.021 0.000 2.583 46 A HA 0.118 4.438 4.320 0.000 0.000 0.249 46 A C 0.345 177.897 177.584 -0.054 0.000 1.035 46 A CA 0.409 52.422 52.037 -0.039 0.000 0.777 46 A CB -0.288 18.671 19.000 -0.069 0.000 0.942 46 A HN 0.599 nan 8.150 nan 0.000 0.516 47 Q N 1.946 121.714 119.800 -0.054 0.000 2.406 47 Q HA 0.372 4.712 4.340 0.000 0.000 0.242 47 Q C -0.654 175.298 176.000 -0.080 0.000 1.036 47 Q CA 0.092 55.858 55.803 -0.061 0.000 0.904 47 Q CB 0.624 29.330 28.738 -0.053 0.000 1.244 47 Q HN 0.722 nan 8.270 nan 0.000 0.478 48 I N 3.815 124.330 120.570 -0.092 0.000 2.331 48 I HA 0.380 4.550 4.170 0.000 0.000 0.292 48 I C -0.159 175.890 176.117 -0.113 0.000 0.998 48 I CA -0.578 60.652 61.300 -0.117 0.000 1.267 48 I CB 0.943 38.865 38.000 -0.130 0.000 1.386 48 I HN 0.496 nan 8.210 nan 0.000 0.476 49 I N 6.705 127.192 120.570 -0.138 0.000 2.466 49 I HA 0.371 4.541 4.170 0.000 0.000 0.289 49 I C -0.829 175.176 176.117 -0.188 0.000 1.026 49 I CA -0.666 60.549 61.300 -0.141 0.000 1.078 49 I CB 1.813 39.738 38.000 -0.125 0.000 1.249 49 I HN 0.193 nan 8.210 nan 0.000 0.429 50 V N 8.033 127.857 119.914 -0.149 0.000 2.407 50 V HA 0.484 4.604 4.120 0.000 0.000 0.278 50 V C -0.065 175.949 176.094 -0.133 0.000 1.037 50 V CA -0.332 61.879 62.300 -0.149 0.000 0.900 50 V CB 1.142 32.908 31.823 -0.095 0.000 0.983 50 V HN 0.521 nan 8.190 nan 0.000 0.459 51 L N 5.869 126.995 121.223 -0.162 0.000 2.409 51 L HA 0.558 4.898 4.340 0.000 0.000 0.262 51 L C -2.609 174.287 176.870 0.044 0.000 0.992 51 L CA -2.046 52.751 54.840 -0.070 0.000 0.817 51 L CB 3.018 45.008 42.059 -0.114 0.000 1.350 51 L HN 0.386 nan 8.230 nan 0.000 0.411 52 P HA -0.014 nan 4.420 nan 0.000 0.268 52 P C -0.392 177.050 177.300 0.237 0.000 1.208 52 P CA -0.079 63.096 63.100 0.125 0.000 0.777 52 P CB 0.697 32.447 31.700 0.085 0.000 0.875 53 V N 2.308 122.329 119.914 0.179 0.000 2.924 53 V HA 0.395 4.515 4.120 0.000 0.000 0.305 53 V C 1.233 177.358 176.094 0.052 0.000 1.073 53 V CA 1.316 63.694 62.300 0.131 0.000 1.098 53 V CB -0.049 31.823 31.823 0.082 0.000 1.000 53 V HN 0.962 nan 8.190 nan 0.000 0.484 54 G N 3.544 112.330 108.800 -0.024 0.000 2.212 54 G HA2 -0.186 3.774 3.960 0.000 0.000 0.255 54 G HA3 -0.186 3.774 3.960 0.000 0.000 0.255 54 G C 0.082 174.983 174.900 0.001 0.000 1.062 54 G CA 0.450 45.535 45.100 -0.025 0.000 0.815 54 G HN 1.586 nan 8.290 nan 0.000 0.497 55 T N -2.003 112.561 114.554 0.016 0.000 2.932 55 T HA 0.793 5.143 4.350 0.000 0.000 0.289 55 T C 0.204 174.919 174.700 0.024 0.000 1.039 55 T CA -1.206 60.924 62.100 0.050 0.000 1.024 55 T CB 2.522 71.462 68.868 0.119 0.000 1.090 55 T HN 0.305 nan 8.240 nan 0.000 0.496 56 I N 2.444 123.036 120.570 0.036 0.000 2.428 56 I HA 0.544 4.714 4.170 0.000 0.000 0.296 56 I C 0.298 176.458 176.117 0.072 0.000 0.985 56 I CA -0.701 60.618 61.300 0.031 0.000 1.260 56 I CB 1.521 39.534 38.000 0.020 0.000 1.389 56 I HN 0.785 nan 8.210 nan 0.000 0.484 57 V N 1.660 121.623 119.914 0.082 0.000 3.078 57 V HA 0.613 4.733 4.120 0.000 0.000 0.311 57 V C 0.154 176.295 176.094 0.080 0.000 1.138 57 V CA -0.860 61.505 62.300 0.108 0.000 1.007 57 V CB 1.389 33.328 31.823 0.193 0.000 1.045 57 V HN 0.872 nan 8.190 nan 0.000 0.432 58 T N 0.681 115.276 114.554 0.070 0.000 2.856 58 T HA 0.228 4.578 4.350 0.000 0.000 0.329 58 T C 0.500 175.243 174.700 0.072 0.000 1.094 58 T CA -0.146 61.989 62.100 0.059 0.000 1.112 58 T CB 0.247 69.145 68.868 0.050 0.000 1.009 58 T HN 0.823 nan 8.240 nan 0.000 0.550 59 R N 1.355 121.895 120.500 0.066 0.000 2.694 59 R HA 0.229 4.569 4.340 0.000 0.000 0.334 59 R C 0.623 176.977 176.300 0.090 0.000 1.143 59 R CA -0.248 55.899 56.100 0.078 0.000 1.073 59 R CB -0.474 29.862 30.300 0.061 0.000 1.366 59 R HN 0.892 nan 8.270 nan 0.000 0.577 60 S N -0.104 115.647 115.700 0.085 0.000 2.593 60 S HA 0.194 4.664 4.470 0.000 0.000 0.269 60 S C -0.280 174.409 174.600 0.149 0.000 1.334 60 S CA -0.458 57.800 58.200 0.096 0.000 1.015 60 S CB 1.052 64.287 63.200 0.059 0.000 0.912 60 S HN 0.362 nan 8.310 nan 0.000 0.541 61 Y N 1.376 121.692 120.300 0.028 0.000 2.388 61 Y HA 0.482 5.032 4.550 0.000 0.000 0.328 61 Y C -0.353 175.564 175.900 0.028 0.000 0.963 61 Y CA -0.902 57.216 58.100 0.031 0.000 1.240 61 Y CB 0.853 39.329 38.460 0.027 0.000 1.118 61 Y HN 0.696 nan 8.280 nan 0.000 0.484 62 R N 6.726 126.982 120.500 -0.406 0.000 2.360 62 R HA 0.232 4.572 4.340 0.000 0.000 0.318 62 R C 0.636 176.657 176.300 -0.465 0.000 0.950 62 R CA -0.699 55.202 56.100 -0.332 0.000 0.837 62 R CB 1.823 32.034 30.300 -0.147 0.000 1.165 62 R HN 0.858 nan 8.270 nan 0.000 0.458 63 I N 2.182 122.496 120.570 -0.427 0.000 2.315 63 I HA -0.290 3.880 4.170 0.000 0.000 0.251 63 I C 1.284 177.317 176.117 -0.141 0.000 1.125 63 I CA 1.788 62.910 61.300 -0.296 0.000 1.392 63 I CB 0.003 37.933 38.000 -0.116 0.000 1.065 63 I HN 0.604 nan 8.210 nan 0.000 0.424 64 D N 0.090 120.424 120.400 -0.110 0.000 2.269 64 D HA -0.116 4.524 4.640 0.000 0.000 0.208 64 D C 1.223 177.490 176.300 -0.055 0.000 0.963 64 D CA 0.481 54.445 54.000 -0.060 0.000 0.864 64 D CB -0.043 40.727 40.800 -0.051 0.000 0.936 64 D HN 0.316 nan 8.370 nan 0.000 0.505 65 R N 0.657 121.109 120.500 -0.081 0.000 2.349 65 R HA 0.373 4.713 4.340 0.000 0.000 0.299 65 R C -1.224 175.054 176.300 -0.037 0.000 1.027 65 R CA -0.262 55.797 56.100 -0.067 0.000 0.958 65 R CB 1.275 31.528 30.300 -0.077 0.000 1.047 65 R HN -0.280 nan 8.270 nan 0.000 0.468 66 V N 5.472 125.355 119.914 -0.052 0.000 2.447 66 V HA 0.376 4.496 4.120 0.000 0.000 0.292 66 V C -0.316 175.713 176.094 -0.109 0.000 1.021 66 V CA -0.774 61.502 62.300 -0.039 0.000 0.850 66 V CB 1.543 33.313 31.823 -0.089 0.000 1.005 66 V HN 0.804 nan 8.190 nan 0.000 0.426 67 R N 4.460 124.888 120.500 -0.121 0.000 2.357 67 R HA 0.682 5.022 4.340 0.000 0.000 0.296 67 R C -0.982 175.085 176.300 -0.390 0.000 1.052 67 R CA -0.398 55.518 56.100 -0.306 0.000 0.988 67 R CB 1.130 31.189 30.300 -0.401 0.000 1.025 67 R HN 0.566 nan 8.270 nan 0.000 0.469 68 L N 4.444 125.386 121.223 -0.469 0.000 2.319 68 L HA 0.423 4.763 4.340 0.000 0.000 0.281 68 L C -1.023 175.612 176.870 -0.390 0.000 1.005 68 L CA -0.581 54.067 54.840 -0.320 0.000 0.828 68 L CB 0.974 42.921 42.059 -0.187 0.000 1.227 68 L HN 0.469 nan 8.230 nan 0.000 0.415 69 F N 3.528 123.480 119.950 0.004 0.000 2.371 69 F HA 0.434 4.961 4.527 -0.000 0.000 0.363 69 F C 0.448 176.250 175.800 0.003 0.000 1.122 69 F CA -0.803 57.201 58.000 0.006 0.000 1.129 69 F CB 1.480 40.488 39.000 0.015 0.000 1.173 69 F HN 0.150 nan 8.300 nan 0.000 0.489 70 V N -0.016 119.980 119.914 0.138 0.000 2.769 70 V HA 0.688 4.808 4.120 0.000 0.000 0.312 70 V C -0.421 175.718 176.094 0.075 0.000 1.058 70 V CA -1.042 61.304 62.300 0.078 0.000 0.952 70 V CB 1.682 33.521 31.823 0.028 0.000 1.019 70 V HN 0.612 nan 8.190 nan 0.000 0.445 71 D N 2.748 123.180 120.400 0.052 0.000 2.414 71 D HA 0.225 4.865 4.640 0.000 0.000 0.251 71 D C 0.758 177.075 176.300 0.028 0.000 1.252 71 D CA -0.688 53.335 54.000 0.039 0.000 0.999 71 D CB 0.440 41.258 40.800 0.030 0.000 1.093 71 D HN 0.496 nan 8.370 nan 0.000 0.515 72 R N -0.565 119.948 120.500 0.022 0.000 2.341 72 R HA 0.115 4.455 4.340 0.000 0.000 0.213 72 R C 1.202 177.508 176.300 0.011 0.000 1.082 72 R CA 0.550 56.660 56.100 0.016 0.000 1.017 72 R CB -0.698 29.610 30.300 0.014 0.000 0.860 72 R HN 0.424 nan 8.270 nan 0.000 0.473 73 L N 0.033 121.263 121.223 0.012 0.000 2.653 73 L HA 0.188 4.528 4.340 0.000 0.000 0.231 73 L C 0.429 177.303 176.870 0.006 0.000 1.153 73 L CA 0.534 55.379 54.840 0.008 0.000 0.933 73 L CB -0.794 41.270 42.059 0.009 0.000 1.175 73 L HN 0.502 nan 8.230 nan 0.000 0.473 74 D N -0.094 120.310 120.400 0.007 0.000 2.837 74 D HA -0.265 4.375 4.640 0.000 0.000 0.230 74 D C 0.105 176.405 176.300 0.001 0.000 1.152 74 D CA 1.110 55.111 54.000 0.001 0.000 0.736 74 D CB -2.280 38.516 40.800 -0.006 0.000 1.084 74 D HN 0.613 nan 8.370 nan 0.000 0.429 75 N N -0.735 117.971 118.700 0.010 0.000 2.361 75 N HA 0.593 5.333 4.740 0.000 0.000 0.302 75 N C 0.032 175.558 175.510 0.026 0.000 1.074 75 N CA -0.925 52.133 53.050 0.013 0.000 0.850 75 N CB 1.295 39.790 38.487 0.014 0.000 1.228 75 N HN 0.280 nan 8.380 nan 0.000 0.491 76 I N 1.958 122.544 120.570 0.026 0.000 2.845 76 I HA -0.061 4.109 4.170 0.000 0.000 0.290 76 I C 1.247 177.402 176.117 0.063 0.000 1.202 76 I CA 0.372 61.700 61.300 0.047 0.000 1.406 76 I CB -0.785 37.237 38.000 0.037 0.000 1.383 76 I HN 0.730 nan 8.210 nan 0.000 0.549 77 A N 6.317 129.190 122.820 0.088 0.000 2.115 77 A HA 0.156 4.476 4.320 0.000 0.000 0.211 77 A C 0.869 178.499 177.584 0.077 0.000 1.169 77 A CA 0.364 52.446 52.037 0.074 0.000 0.787 77 A CB 0.174 19.216 19.000 0.070 0.000 0.858 77 A HN 0.730 nan 8.150 nan 0.000 0.474 78 Q N -0.870 119.000 119.800 0.117 0.000 2.389 78 Q HA 0.478 4.818 4.340 0.000 0.000 0.277 78 Q C -1.185 174.902 176.000 0.146 0.000 1.082 78 Q CA -0.855 55.013 55.803 0.110 0.000 0.810 78 Q CB 2.945 31.736 28.738 0.087 0.000 1.374 78 Q HN 0.063 nan 8.270 nan 0.000 0.422 79 V N 3.762 123.751 119.914 0.124 0.000 2.486 79 V HA -0.009 4.111 4.120 0.000 0.000 0.290 79 V C -2.073 174.150 176.094 0.215 0.000 0.991 79 V CA -0.468 61.924 62.300 0.153 0.000 1.142 79 V CB -0.740 31.153 31.823 0.117 0.000 0.926 79 V HN 0.620 nan 8.190 nan 0.000 0.472 80 P HA 0.428 nan 4.420 nan 0.000 0.271 80 P C -0.396 177.150 177.300 0.409 0.000 1.218 80 P CA -0.345 62.922 63.100 0.280 0.000 0.780 80 P CB 0.564 32.378 31.700 0.190 0.000 0.901 81 R N 1.646 122.365 120.500 0.366 0.000 2.566 81 R HA 0.479 4.819 4.340 0.000 0.000 0.271 81 R C -1.408 175.080 176.300 0.314 0.000 1.071 81 R CA -0.979 55.312 56.100 0.319 0.000 0.915 81 R CB 1.500 31.932 30.300 0.220 0.000 1.228 81 R HN 0.291 nan 8.270 nan 0.000 0.449 82 V N 4.453 124.544 119.914 0.295 0.000 2.655 82 V HA 0.670 4.790 4.120 0.000 0.000 0.300 82 V C 0.353 176.525 176.094 0.130 0.000 1.044 82 V CA 2.003 64.428 62.300 0.209 0.000 1.095 82 V CB 0.321 32.241 31.823 0.161 0.000 0.952 82 V HN 1.101 nan 8.190 nan 0.000 0.485 83 G N 0.000 108.788 108.800 -0.020 0.000 5.446 83 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 83 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 83 G CA 0.000 44.983 45.100 -0.196 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925