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 1y4a_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 0.000 176.379 176.600 -0.368 0.000 0.988 21 K CA 0.000 56.096 56.287 -0.319 0.000 0.838 21 K CB 0.000 32.399 32.500 -0.169 0.000 1.064 22 T N -0.775 113.513 114.554 -0.444 0.000 2.958 22 T HA 0.232 4.582 4.350 0.000 0.000 0.256 22 T C 0.346 174.807 174.700 -0.399 0.000 0.983 22 T CA -0.124 61.801 62.100 -0.293 0.000 0.924 22 T CB 0.468 69.301 68.868 -0.059 0.000 1.136 22 T HN 0.392 nan 8.240 nan 0.000 0.506 23 E N -0.416 119.393 120.200 -0.651 0.000 2.408 23 E HA 0.372 4.722 4.350 0.000 0.000 0.275 23 E C -1.640 174.653 176.600 -0.510 0.000 0.935 23 E CA -1.273 54.915 56.400 -0.353 0.000 0.775 23 E CB 1.202 30.859 29.700 -0.072 0.000 1.277 23 E HN 0.310 nan 8.360 nan 0.000 0.455 24 W N 2.400 123.718 121.300 0.029 0.000 2.104 24 W HA 0.220 4.880 4.660 0.000 0.000 0.291 24 W C -2.238 174.295 176.519 0.024 0.000 0.936 24 W CA -1.605 55.753 57.345 0.022 0.000 1.856 24 W CB 1.426 30.896 29.460 0.017 0.000 2.036 24 W HN 0.554 nan 8.180 nan 0.000 0.393 25 P HA -0.246 nan 4.420 nan 0.000 0.219 25 P C 1.374 178.739 177.300 0.107 0.000 1.146 25 P CA 1.874 65.037 63.100 0.106 0.000 0.808 25 P CB 0.151 31.882 31.700 0.052 0.000 0.779 26 E N 0.424 120.698 120.200 0.124 0.000 2.478 26 E HA -0.074 4.276 4.350 0.000 0.000 0.198 26 E C 1.712 178.374 176.600 0.102 0.000 1.046 26 E CA 0.516 56.977 56.400 0.101 0.000 0.870 26 E CB -0.806 28.954 29.700 0.101 0.000 0.818 26 E HN 0.337 nan 8.360 nan 0.000 0.527 27 L N 1.170 122.471 121.223 0.130 0.000 2.567 27 L HA 0.144 4.484 4.340 0.000 0.000 0.225 27 L C 0.532 177.442 176.870 0.066 0.000 1.119 27 L CA -0.264 54.627 54.840 0.086 0.000 0.871 27 L CB 0.567 42.669 42.059 0.072 0.000 1.036 27 L HN -0.128 nan 8.230 nan 0.000 0.459 28 V N 1.362 121.323 119.914 0.077 0.000 2.557 28 V HA 0.139 4.259 4.120 0.000 0.000 0.301 28 V C 1.413 177.534 176.094 0.044 0.000 1.026 28 V CA 1.265 63.603 62.300 0.063 0.000 1.137 28 V CB 0.172 32.034 31.823 0.064 0.000 0.917 28 V HN 0.654 nan 8.190 nan 0.000 0.484 29 G N 3.810 112.633 108.800 0.037 0.000 2.195 29 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 29 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 29 G C 0.267 175.178 174.900 0.019 0.000 0.984 29 G CA -0.081 45.035 45.100 0.027 0.000 0.633 29 G HN 0.555 nan 8.290 nan 0.000 0.525 30 K N 1.578 121.989 120.400 0.017 0.000 2.168 30 K HA 0.604 4.924 4.320 0.000 0.000 0.258 30 K C 1.170 177.768 176.600 -0.004 0.000 1.010 30 K CA 0.153 56.444 56.287 0.006 0.000 0.929 30 K CB 1.014 33.516 32.500 0.003 0.000 0.998 30 K HN 0.648 nan 8.250 nan 0.000 0.479 31 S N -0.408 115.286 115.700 -0.010 0.000 2.596 31 S HA 0.043 4.513 4.470 0.000 0.000 0.260 31 S C 1.457 176.038 174.600 -0.033 0.000 1.336 31 S CA -0.499 57.690 58.200 -0.018 0.000 0.993 31 S CB 0.530 63.720 63.200 -0.017 0.000 0.923 31 S HN 0.206 nan 8.310 nan 0.000 0.567 32 V N 1.561 121.452 119.914 -0.038 0.000 2.287 32 V HA -0.114 4.006 4.120 0.000 0.000 0.248 32 V C 2.779 178.833 176.094 -0.066 0.000 1.053 32 V CA 2.151 64.417 62.300 -0.057 0.000 1.027 32 V CB -1.051 30.739 31.823 -0.055 0.000 0.646 32 V HN 0.837 nan 8.190 nan 0.000 0.447 33 E N -0.113 120.056 120.200 -0.052 0.000 2.153 33 E HA -0.200 4.150 4.350 0.000 0.000 0.194 33 E C 2.195 178.762 176.600 -0.056 0.000 0.988 33 E CA 1.046 57.415 56.400 -0.052 0.000 0.811 33 E CB -0.196 29.481 29.700 -0.038 0.000 0.746 33 E HN 0.696 nan 8.360 nan 0.000 0.466 34 E N 0.581 120.752 120.200 -0.048 0.000 2.072 34 E HA -0.106 4.244 4.350 0.000 0.000 0.191 34 E C 2.050 178.609 176.600 -0.068 0.000 0.985 34 E CA 0.941 57.314 56.400 -0.044 0.000 0.801 34 E CB -0.068 29.615 29.700 -0.028 0.000 0.750 34 E HN 0.190 nan 8.360 nan 0.000 0.452 35 A N 1.792 124.560 122.820 -0.087 0.000 1.877 35 A HA -0.226 4.094 4.320 0.000 0.000 0.216 35 A C 1.961 179.423 177.584 -0.203 0.000 1.186 35 A CA 1.589 53.542 52.037 -0.140 0.000 0.620 35 A CB -0.329 18.593 19.000 -0.131 0.000 0.822 35 A HN 0.049 nan 8.150 nan 0.000 0.443 36 K N -0.147 120.155 120.400 -0.163 0.000 2.147 36 K HA -0.162 4.158 4.320 0.000 0.000 0.205 36 K C 2.155 178.668 176.600 -0.145 0.000 1.049 36 K CA 1.556 57.742 56.287 -0.168 0.000 0.936 36 K CB -0.135 32.291 32.500 -0.123 0.000 0.722 36 K HN 0.572 nan 8.250 nan 0.000 0.446 37 K N 1.150 121.486 120.400 -0.106 0.000 2.026 37 K HA -0.130 4.190 4.320 0.000 0.000 0.208 37 K C 1.953 178.509 176.600 -0.073 0.000 1.048 37 K CA 1.268 57.511 56.287 -0.073 0.000 0.929 37 K CB 0.012 32.484 32.500 -0.046 0.000 0.713 37 K HN -0.065 nan 8.250 nan 0.000 0.439 38 V N 1.561 121.419 119.914 -0.093 0.000 2.358 38 V HA -0.221 3.899 4.120 0.000 0.000 0.246 38 V C 2.313 178.332 176.094 -0.125 0.000 1.047 38 V CA 1.622 63.885 62.300 -0.062 0.000 1.035 38 V CB -0.273 31.531 31.823 -0.033 0.000 0.658 38 V HN 0.311 nan 8.190 nan 0.000 0.452 39 I N -0.400 119.950 120.570 -0.367 0.000 2.179 39 I HA -0.274 3.896 4.170 0.000 0.000 0.242 39 I C 2.270 178.277 176.117 -0.184 0.000 1.088 39 I CA 1.706 62.687 61.300 -0.531 0.000 1.357 39 I CB -0.327 37.192 38.000 -0.801 0.000 1.051 39 I HN 0.233 nan 8.210 nan 0.000 0.409 40 L N -0.119 121.020 121.223 -0.141 0.000 2.201 40 L HA -0.211 4.129 4.340 0.000 0.000 0.212 40 L C 2.590 179.452 176.870 -0.014 0.000 1.105 40 L CA 1.136 55.935 54.840 -0.067 0.000 0.775 40 L CB -0.515 41.502 42.059 -0.070 0.000 0.913 40 L HN 0.350 nan 8.230 nan 0.000 0.440 41 Q N -0.243 119.556 119.800 -0.001 0.000 2.046 41 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 41 Q C 1.623 177.667 176.000 0.074 0.000 0.975 41 Q CA 1.430 57.253 55.803 0.033 0.000 0.836 41 Q CB 0.007 28.767 28.738 0.037 0.000 0.896 41 Q HN 0.461 nan 8.270 nan 0.000 0.428 42 D N 0.183 120.664 120.400 0.135 0.000 2.224 42 D HA -0.032 4.608 4.640 0.000 0.000 0.205 42 D C 0.474 176.885 176.300 0.185 0.000 0.965 42 D CA 1.057 55.182 54.000 0.209 0.000 0.852 42 D CB 0.247 41.310 40.800 0.439 0.000 0.947 42 D HN -0.006 nan 8.370 nan 0.000 0.494 43 K N 0.185 120.675 120.400 0.149 0.000 2.984 43 K HA 0.138 4.458 4.320 0.000 0.000 0.211 43 K C -2.349 174.280 176.600 0.048 0.000 1.174 43 K CA -1.037 55.324 56.287 0.124 0.000 0.978 43 K CB 1.763 34.391 32.500 0.213 0.000 1.212 43 K HN -0.250 nan 8.250 nan 0.000 0.589 44 P HA -0.081 nan 4.420 nan 0.000 0.223 44 P C 0.754 178.053 177.300 -0.003 0.000 1.151 44 P CA 0.703 63.807 63.100 0.007 0.000 0.787 44 P CB 0.283 31.989 31.700 0.010 0.000 0.788 45 A N -0.346 122.478 122.820 0.005 0.000 2.238 45 A HA 0.403 4.723 4.320 0.000 0.000 0.208 45 A C 1.255 178.829 177.584 -0.016 0.000 1.177 45 A CA 0.127 52.161 52.037 -0.004 0.000 0.804 45 A CB -1.005 17.996 19.000 0.002 0.000 0.823 45 A HN 0.233 nan 8.150 nan 0.000 0.482 46 A N 0.284 123.092 122.820 -0.020 0.000 2.567 46 A HA 0.285 4.605 4.320 0.000 0.000 0.240 46 A C 0.173 177.721 177.584 -0.060 0.000 1.053 46 A CA 0.241 52.253 52.037 -0.042 0.000 0.755 46 A CB -0.156 18.799 19.000 -0.074 0.000 0.978 46 A HN 0.583 nan 8.150 nan 0.000 0.507 47 Q N 1.794 121.557 119.800 -0.062 0.000 2.430 47 Q HA 0.447 4.787 4.340 0.000 0.000 0.245 47 Q C -0.848 175.098 176.000 -0.091 0.000 1.021 47 Q CA 0.135 55.897 55.803 -0.069 0.000 0.867 47 Q CB 1.140 29.843 28.738 -0.057 0.000 1.210 47 Q HN 0.706 nan 8.270 nan 0.000 0.487 48 I N 4.076 124.583 120.570 -0.105 0.000 2.331 48 I HA 0.367 4.537 4.170 0.000 0.000 0.292 48 I C -0.203 175.836 176.117 -0.129 0.000 0.998 48 I CA -0.527 60.692 61.300 -0.135 0.000 1.267 48 I CB 0.882 38.792 38.000 -0.151 0.000 1.386 48 I HN 0.454 nan 8.210 nan 0.000 0.476 49 I N 6.774 127.249 120.570 -0.158 0.000 2.466 49 I HA 0.353 4.523 4.170 0.000 0.000 0.289 49 I C -0.554 175.434 176.117 -0.215 0.000 1.026 49 I CA -0.845 60.360 61.300 -0.159 0.000 1.078 49 I CB 2.138 40.047 38.000 -0.151 0.000 1.249 49 I HN 0.164 nan 8.210 nan 0.000 0.429 50 V N 7.479 127.292 119.914 -0.170 0.000 2.394 50 V HA 0.525 4.645 4.120 0.000 0.000 0.282 50 V C -0.039 175.965 176.094 -0.150 0.000 1.031 50 V CA -0.352 61.842 62.300 -0.175 0.000 0.881 50 V CB 1.725 33.480 31.823 -0.113 0.000 0.982 50 V HN 0.487 nan 8.190 nan 0.000 0.451 51 L N 5.962 127.076 121.223 -0.181 0.000 2.409 51 L HA 0.542 4.883 4.340 0.000 0.000 0.262 51 L C -2.664 174.255 176.870 0.082 0.000 0.992 51 L CA -2.099 52.712 54.840 -0.047 0.000 0.817 51 L CB 3.056 45.098 42.059 -0.028 0.000 1.350 51 L HN 0.385 nan 8.230 nan 0.000 0.411 52 P HA -0.010 nan 4.420 nan 0.000 0.264 52 P C 1.079 178.516 177.300 0.227 0.000 1.183 52 P CA -0.025 63.154 63.100 0.130 0.000 0.763 52 P CB 0.717 32.465 31.700 0.080 0.000 0.807 53 V N 3.721 123.749 119.914 0.190 0.000 2.265 53 V HA -0.288 3.832 4.120 0.000 0.000 0.259 53 V C 1.749 177.850 176.094 0.012 0.000 1.084 53 V CA 2.718 65.084 62.300 0.109 0.000 1.076 53 V CB -1.424 30.432 31.823 0.054 0.000 0.680 53 V HN 0.890 nan 8.190 nan 0.000 0.452 54 G N 0.110 108.927 108.800 0.028 0.000 3.636 54 G HA2 0.407 4.367 3.960 0.000 0.000 0.260 54 G HA3 0.407 4.367 3.960 0.000 0.000 0.260 54 G C -0.074 174.839 174.900 0.022 0.000 1.014 54 G CA 0.122 45.222 45.100 -0.001 0.000 1.797 54 G HN 0.441 nan 8.290 nan 0.000 0.637 55 T N 1.689 116.263 114.554 0.034 0.000 2.863 55 T HA 0.451 4.801 4.350 0.000 0.000 0.285 55 T C -0.119 174.605 174.700 0.041 0.000 1.009 55 T CA -0.548 61.596 62.100 0.074 0.000 0.989 55 T CB 2.038 71.011 68.868 0.175 0.000 1.004 55 T HN -0.008 nan 8.240 nan 0.000 0.455 56 I N 3.724 124.319 120.570 0.042 0.000 2.428 56 I HA 0.491 4.661 4.170 0.000 0.000 0.289 56 I C 0.450 176.610 176.117 0.071 0.000 1.019 56 I CA -0.496 60.825 61.300 0.034 0.000 1.351 56 I CB 0.995 39.008 38.000 0.021 0.000 1.412 56 I HN 0.475 nan 8.210 nan 0.000 0.513 57 V N 2.125 122.086 119.914 0.078 0.000 3.102 57 V HA 0.695 4.815 4.120 0.000 0.000 0.312 57 V C 0.159 176.299 176.094 0.076 0.000 1.135 57 V CA -0.901 61.462 62.300 0.105 0.000 1.022 57 V CB 1.400 33.338 31.823 0.192 0.000 1.056 57 V HN 0.829 nan 8.190 nan 0.000 0.436 58 T N 0.278 114.874 114.554 0.070 0.000 2.856 58 T HA 0.361 4.711 4.350 0.000 0.000 0.306 58 T C 0.460 175.203 174.700 0.072 0.000 1.062 58 T CA -0.378 61.757 62.100 0.059 0.000 1.083 58 T CB 0.435 69.333 68.868 0.050 0.000 0.984 58 T HN 0.771 nan 8.240 nan 0.000 0.542 59 R N 1.244 121.783 120.500 0.065 0.000 2.694 59 R HA 0.238 4.578 4.340 0.000 0.000 0.334 59 R C 0.602 176.957 176.300 0.092 0.000 1.143 59 R CA -0.292 55.856 56.100 0.079 0.000 1.073 59 R CB -0.718 29.618 30.300 0.060 0.000 1.366 59 R HN 0.879 nan 8.270 nan 0.000 0.577 60 S N -0.229 115.523 115.700 0.087 0.000 2.585 60 S HA 0.185 4.655 4.470 0.000 0.000 0.273 60 S C -0.268 174.426 174.600 0.157 0.000 1.339 60 S CA -0.474 57.787 58.200 0.101 0.000 1.028 60 S CB 1.060 64.298 63.200 0.064 0.000 0.906 60 S HN 0.354 nan 8.310 nan 0.000 0.528 61 Y N 1.754 122.072 120.300 0.030 0.000 2.402 61 Y HA 0.480 5.030 4.550 0.000 0.000 0.332 61 Y C -0.263 175.656 175.900 0.031 0.000 0.960 61 Y CA -0.929 57.192 58.100 0.034 0.000 1.228 61 Y CB 0.716 39.194 38.460 0.030 0.000 1.120 61 Y HN 0.605 nan 8.280 nan 0.000 0.491 62 R N 6.901 127.178 120.500 -0.371 0.000 2.337 62 R HA 0.200 4.540 4.340 0.000 0.000 0.319 62 R C 0.635 176.693 176.300 -0.403 0.000 0.954 62 R CA -0.583 55.362 56.100 -0.258 0.000 0.840 62 R CB 1.546 31.773 30.300 -0.122 0.000 1.164 62 R HN 0.929 nan 8.270 nan 0.000 0.472 63 I N 2.497 122.876 120.570 -0.319 0.000 2.335 63 I HA -0.274 3.896 4.170 0.000 0.000 0.251 63 I C 1.327 177.361 176.117 -0.138 0.000 1.129 63 I CA 1.827 62.974 61.300 -0.256 0.000 1.402 63 I CB 0.090 38.053 38.000 -0.062 0.000 1.069 63 I HN 0.556 nan 8.210 nan 0.000 0.424 64 D N -0.444 119.895 120.400 -0.101 0.000 2.349 64 D HA -0.085 4.555 4.640 0.000 0.000 0.215 64 D C 1.276 177.540 176.300 -0.060 0.000 1.016 64 D CA 0.101 54.069 54.000 -0.055 0.000 0.870 64 D CB -0.442 40.334 40.800 -0.040 0.000 0.917 64 D HN 0.272 nan 8.370 nan 0.000 0.524 65 R N 0.626 121.071 120.500 -0.093 0.000 2.349 65 R HA 0.454 4.795 4.340 0.000 0.000 0.299 65 R C -1.380 174.881 176.300 -0.065 0.000 1.027 65 R CA -0.512 55.538 56.100 -0.084 0.000 0.958 65 R CB 1.204 31.449 30.300 -0.092 0.000 1.047 65 R HN -0.169 nan 8.270 nan 0.000 0.468 66 V N 5.599 125.467 119.914 -0.077 0.000 2.409 66 V HA 0.385 4.505 4.120 0.000 0.000 0.290 66 V C -0.165 175.845 176.094 -0.141 0.000 1.017 66 V CA -0.848 61.406 62.300 -0.076 0.000 0.841 66 V CB 1.420 33.158 31.823 -0.142 0.000 1.003 66 V HN 0.802 nan 8.190 nan 0.000 0.426 67 R N 4.496 124.907 120.500 -0.148 0.000 2.340 67 R HA 0.588 4.928 4.340 0.000 0.000 0.300 67 R C -0.881 175.167 176.300 -0.420 0.000 1.069 67 R CA -0.294 55.598 56.100 -0.347 0.000 0.984 67 R CB 0.882 30.918 30.300 -0.440 0.000 1.003 67 R HN 0.583 nan 8.270 nan 0.000 0.459 68 L N 4.851 125.783 121.223 -0.485 0.000 2.298 68 L HA 0.408 4.748 4.340 0.000 0.000 0.284 68 L C -0.885 175.729 176.870 -0.427 0.000 1.013 68 L CA -0.534 54.104 54.840 -0.337 0.000 0.824 68 L CB 0.700 42.635 42.059 -0.207 0.000 1.221 68 L HN 0.454 nan 8.230 nan 0.000 0.418 69 F N 3.286 123.235 119.950 -0.001 0.000 2.415 69 F HA 0.469 4.996 4.527 0.000 0.000 0.348 69 F C 0.369 176.170 175.800 0.001 0.000 1.119 69 F CA -0.851 57.150 58.000 0.003 0.000 1.069 69 F CB 1.691 40.698 39.000 0.011 0.000 1.124 69 F HN 0.133 nan 8.300 nan 0.000 0.472 70 V N 0.091 120.099 119.914 0.156 0.000 2.628 70 V HA 0.655 4.775 4.120 0.000 0.000 0.306 70 V C -0.492 175.649 176.094 0.078 0.000 1.045 70 V CA -1.005 61.344 62.300 0.082 0.000 0.905 70 V CB 1.538 33.379 31.823 0.030 0.000 0.997 70 V HN 0.678 nan 8.190 nan 0.000 0.436 71 D N 3.539 123.973 120.400 0.055 0.000 2.414 71 D HA 0.348 4.988 4.640 0.000 0.000 0.259 71 D C 1.469 177.787 176.300 0.030 0.000 1.269 71 D CA 0.311 54.336 54.000 0.041 0.000 1.028 71 D CB 0.545 41.365 40.800 0.033 0.000 1.093 71 D HN 0.762 nan 8.370 nan 0.000 0.545 72 R N -0.445 120.069 120.500 0.023 0.000 2.200 72 R HA -0.000 4.340 4.340 0.000 0.000 0.234 72 R C 1.984 178.292 176.300 0.013 0.000 1.127 72 R CA 1.714 57.824 56.100 0.017 0.000 0.989 72 R CB -1.444 28.864 30.300 0.014 0.000 0.869 72 R HN 0.617 nan 8.270 nan 0.000 0.459 73 L N -0.701 120.530 121.223 0.013 0.000 2.628 73 L HA 0.185 4.525 4.340 0.000 0.000 0.229 73 L C 0.170 177.045 176.870 0.007 0.000 1.137 73 L CA 0.286 55.131 54.840 0.009 0.000 0.909 73 L CB 0.272 42.336 42.059 0.009 0.000 1.137 73 L HN 0.372 nan 8.230 nan 0.000 0.470 74 D N 0.483 120.889 120.400 0.010 0.000 3.068 74 D HA -0.203 4.437 4.640 0.000 0.000 0.218 74 D C 0.012 176.315 176.300 0.004 0.000 1.145 74 D CA 0.659 54.662 54.000 0.005 0.000 0.896 74 D CB -1.080 39.718 40.800 -0.003 0.000 1.105 74 D HN 0.450 nan 8.370 nan 0.000 0.423 75 N N -0.268 118.440 118.700 0.012 0.000 2.472 75 N HA 0.412 5.152 4.740 0.000 0.000 0.289 75 N C 0.049 175.574 175.510 0.026 0.000 1.156 75 N CA -0.968 52.090 53.050 0.013 0.000 0.940 75 N CB 0.811 39.306 38.487 0.014 0.000 1.200 75 N HN -0.055 nan 8.380 nan 0.000 0.511 76 I N 1.779 122.364 120.570 0.024 0.000 2.668 76 I HA -0.058 4.113 4.170 0.000 0.000 0.285 76 I C 1.050 177.205 176.117 0.063 0.000 1.168 76 I CA 0.622 61.949 61.300 0.044 0.000 1.424 76 I CB 0.152 38.173 38.000 0.035 0.000 1.377 76 I HN 0.756 nan 8.210 nan 0.000 0.560 77 A N 6.872 129.747 122.820 0.091 0.000 2.108 77 A HA 0.163 4.483 4.320 0.000 0.000 0.206 77 A C 0.798 178.431 177.584 0.082 0.000 1.212 77 A CA 0.210 52.294 52.037 0.078 0.000 0.843 77 A CB 0.389 19.435 19.000 0.077 0.000 0.902 77 A HN 0.706 nan 8.150 nan 0.000 0.477 78 Q N -0.174 119.700 119.800 0.122 0.000 2.413 78 Q HA 0.431 4.771 4.340 0.000 0.000 0.276 78 Q C -1.026 175.061 176.000 0.145 0.000 1.099 78 Q CA -0.718 55.156 55.803 0.119 0.000 0.814 78 Q CB 2.301 31.117 28.738 0.130 0.000 1.379 78 Q HN 0.040 nan 8.270 nan 0.000 0.436 79 V N 3.606 123.597 119.914 0.128 0.000 2.475 79 V HA 0.009 4.129 4.120 0.000 0.000 0.292 79 V C -2.045 174.174 176.094 0.208 0.000 1.003 79 V CA -0.555 61.837 62.300 0.153 0.000 1.120 79 V CB -0.323 31.572 31.823 0.121 0.000 0.937 79 V HN 0.535 nan 8.190 nan 0.000 0.476 80 P HA 0.314 nan 4.420 nan 0.000 0.268 80 P C -0.472 177.079 177.300 0.417 0.000 1.204 80 P CA 0.045 63.306 63.100 0.268 0.000 0.768 80 P CB 0.508 32.309 31.700 0.170 0.000 0.842 81 R N 1.196 121.906 120.500 0.349 0.000 2.799 81 R HA 0.609 4.949 4.340 0.000 0.000 0.270 81 R C -1.046 175.446 176.300 0.320 0.000 1.010 81 R CA -1.289 55.027 56.100 0.360 0.000 0.916 81 R CB 0.677 31.111 30.300 0.224 0.000 1.228 81 R HN 0.040 nan 8.270 nan 0.000 0.469 82 V N 1.108 121.203 119.914 0.303 0.000 2.740 82 V HA 0.532 4.652 4.120 0.000 0.000 0.303 82 V C 0.838 176.966 176.094 0.056 0.000 1.054 82 V CA 1.414 63.814 62.300 0.166 0.000 1.106 82 V CB 0.770 32.677 31.823 0.139 0.000 0.957 82 V HN 1.025 nan 8.190 nan 0.000 0.486 83 G N 0.000 108.716 108.800 -0.140 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 44.895 45.100 -0.341 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925