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 2dsy_1_C DATA FIRST_RESID 5 DATA SEQUENCE GTLTRYLEEA XARARYELIA DEEPYYGEIP DLPGVWATGK SLKECEANLQ DATA SEQUENCE AALEDWLLFL LSRGETPPPL GEVRI 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.000 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 5 G C 0.000 174.926 174.900 0.043 0.000 0.000 5 G CA 0.000 45.119 45.100 0.031 0.000 0.000 6 T N 0.583 115.159 114.554 0.037 0.000 2.720 6 T HA -0.106 4.244 4.350 0.000 0.000 0.268 6 T C 2.438 177.179 174.700 0.069 0.000 1.037 6 T CA 1.903 64.030 62.100 0.046 0.000 1.144 6 T CB -0.321 68.558 68.868 0.019 0.000 0.864 6 T HN 0.295 nan 8.240 nan 0.000 0.444 7 L N 0.929 122.184 121.223 0.054 0.000 2.068 7 L HA -0.035 4.306 4.340 0.000 0.000 0.204 7 L C 3.115 180.059 176.870 0.124 0.000 1.076 7 L CA 1.531 56.414 54.840 0.072 0.000 0.753 7 L CB -1.142 40.940 42.059 0.038 0.000 0.910 7 L HN 0.392 nan 8.230 nan 0.000 0.439 8 T N -2.633 111.975 114.554 0.090 0.000 2.904 8 T HA -0.132 4.218 4.350 0.000 0.000 0.267 8 T C 1.979 176.735 174.700 0.093 0.000 1.059 8 T CA 0.633 62.785 62.100 0.087 0.000 1.137 8 T CB -0.252 68.650 68.868 0.057 0.000 0.879 8 T HN 0.215 nan 8.240 nan 0.000 0.467 9 R N -0.468 120.089 120.500 0.095 0.000 2.096 9 R HA -0.018 4.322 4.340 0.000 0.000 0.235 9 R C 2.285 178.653 176.300 0.113 0.000 1.127 9 R CA 1.574 57.727 56.100 0.087 0.000 0.968 9 R CB -0.553 29.794 30.300 0.078 0.000 0.861 9 R HN 0.512 nan 8.270 nan 0.000 0.440 10 Y N 1.430 121.755 120.300 0.042 0.000 2.163 10 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 10 Y C 2.015 177.955 175.900 0.068 0.000 1.136 10 Y CA 1.435 59.570 58.100 0.058 0.000 1.147 10 Y CB -0.159 38.343 38.460 0.070 0.000 0.987 10 Y HN -0.070 nan 8.280 nan 0.000 0.509 11 L N 0.309 121.678 121.223 0.244 0.000 2.042 11 L HA -0.263 4.077 4.340 0.000 0.000 0.210 11 L C 2.549 179.441 176.870 0.036 0.000 1.076 11 L CA 2.090 57.017 54.840 0.146 0.000 0.749 11 L CB -0.674 41.475 42.059 0.149 0.000 0.893 11 L HN 0.382 nan 8.230 nan 0.000 0.432 12 E N 0.416 120.634 120.200 0.031 0.000 2.072 12 E HA -0.287 4.063 4.350 0.000 0.000 0.191 12 E C 2.042 178.623 176.600 -0.032 0.000 0.985 12 E CA 1.352 57.756 56.400 0.008 0.000 0.801 12 E CB 0.098 29.809 29.700 0.018 0.000 0.750 12 E HN 0.360 nan 8.360 nan 0.000 0.452 13 E N 1.235 121.392 120.200 -0.071 0.000 2.077 13 E HA -0.072 4.279 4.350 0.000 0.000 0.193 13 E C 0.575 177.080 176.600 -0.158 0.000 0.989 13 E CA 1.051 57.380 56.400 -0.118 0.000 0.800 13 E CB -0.411 29.197 29.700 -0.153 0.000 0.746 13 E HN 0.381 nan 8.360 nan 0.000 0.452 17 R N 0.896 121.363 120.500 -0.055 0.000 2.297 17 R HA 0.403 4.744 4.340 0.000 0.000 0.197 17 R C 0.986 177.230 176.300 -0.092 0.000 0.943 17 R CA 0.553 56.611 56.100 -0.070 0.000 1.038 17 R CB 0.062 30.305 30.300 -0.095 0.000 0.957 17 R HN 0.518 nan 8.270 nan 0.000 0.484 18 A N 1.956 124.713 122.820 -0.105 0.000 2.531 18 A HA 0.127 4.447 4.320 0.000 0.000 0.236 18 A C -0.092 177.342 177.584 -0.249 0.000 1.062 18 A CA 0.367 52.265 52.037 -0.232 0.000 0.760 18 A CB 0.252 19.094 19.000 -0.264 0.000 0.995 18 A HN 0.241 nan 8.150 nan 0.000 0.501 19 R N 0.569 120.826 120.500 -0.405 0.000 2.621 19 R HA 0.548 4.889 4.340 0.000 0.000 0.292 19 R C -1.766 174.271 176.300 -0.438 0.000 0.969 19 R CA -0.387 55.568 56.100 -0.242 0.000 0.887 19 R CB 1.787 32.027 30.300 -0.101 0.000 1.180 19 R HN 0.765 nan 8.270 nan 0.000 0.450 20 Y N 0.223 120.533 120.300 0.017 0.000 2.562 20 Y HA 0.499 5.049 4.550 0.000 0.000 0.343 20 Y C 0.045 176.006 175.900 0.100 0.000 1.025 20 Y CA -0.859 57.270 58.100 0.048 0.000 1.082 20 Y CB 2.260 40.755 38.460 0.060 0.000 1.264 20 Y HN 0.484 nan 8.280 nan 0.000 0.478 21 E N 0.659 121.049 120.200 0.317 0.000 2.392 21 E HA 0.508 4.858 4.350 0.000 0.000 0.279 21 E C -2.081 174.602 176.600 0.138 0.000 0.964 21 E CA -0.607 55.913 56.400 0.200 0.000 0.777 21 E CB 1.527 31.333 29.700 0.176 0.000 1.249 21 E HN 0.587 nan 8.360 nan 0.000 0.449 22 L N 4.607 125.841 121.223 0.019 0.000 2.264 22 L HA 0.540 4.880 4.340 0.000 0.000 0.289 22 L C 0.129 176.941 176.870 -0.096 0.000 1.044 22 L CA -0.732 54.042 54.840 -0.109 0.000 0.807 22 L CB 0.233 42.204 42.059 -0.147 0.000 1.192 22 L HN 0.528 nan 8.230 nan 0.000 0.425 23 I N 0.123 120.626 120.570 -0.113 0.000 2.910 23 I HA 0.738 4.909 4.170 0.000 0.000 0.310 23 I C 0.212 176.265 176.117 -0.106 0.000 1.043 23 I CA -0.953 60.279 61.300 -0.114 0.000 1.053 23 I CB 2.114 40.031 38.000 -0.137 0.000 1.242 23 I HN 0.538 nan 8.210 nan 0.000 0.452 24 A N 3.193 125.956 122.820 -0.095 0.000 3.004 24 A HA 0.350 4.670 4.320 0.000 0.000 0.286 24 A C -0.414 177.135 177.584 -0.058 0.000 1.632 24 A CA -0.057 51.937 52.037 -0.073 0.000 1.339 24 A CB -0.843 18.118 19.000 -0.066 0.000 1.136 24 A HN 0.840 nan 8.150 nan 0.000 0.577 25 D N -0.017 120.355 120.400 -0.047 0.000 2.583 25 D HA 0.107 4.747 4.640 0.000 0.000 0.248 25 D C 0.277 176.577 176.300 -0.001 0.000 1.209 25 D CA -0.427 53.561 54.000 -0.019 0.000 0.848 25 D CB 1.350 42.145 40.800 -0.009 0.000 1.431 25 D HN 0.247 nan 8.370 nan 0.000 0.436 26 E N 0.650 120.862 120.200 0.020 0.000 2.153 26 E HA -0.126 4.224 4.350 0.000 0.000 0.194 26 E C -0.350 176.285 176.600 0.059 0.000 0.988 26 E CA 1.033 57.453 56.400 0.034 0.000 0.811 26 E CB 0.321 30.044 29.700 0.037 0.000 0.746 26 E HN 0.390 nan 8.360 nan 0.000 0.466 27 E N 0.945 121.192 120.200 0.078 0.000 2.028 27 E HA 0.107 4.457 4.350 0.000 0.000 0.266 27 E C -2.003 174.660 176.600 0.105 0.000 0.962 27 E CA -1.806 54.668 56.400 0.124 0.000 0.784 27 E CB 1.256 31.047 29.700 0.152 0.000 1.114 27 E HN 0.113 nan 8.360 nan 0.000 0.414 28 P HA -0.082 nan 4.420 nan 0.000 0.241 28 P C -0.596 176.563 177.300 -0.235 0.000 1.191 28 P CA 0.620 63.636 63.100 -0.140 0.000 0.771 28 P CB 0.096 31.626 31.700 -0.283 0.000 0.929 29 Y N -0.341 120.026 120.300 0.112 0.000 2.331 29 Y HA 0.425 4.975 4.550 0.000 0.000 0.338 29 Y C 0.067 176.104 175.900 0.228 0.000 0.976 29 Y CA -0.973 57.216 58.100 0.147 0.000 1.137 29 Y CB 0.941 39.463 38.460 0.104 0.000 1.172 29 Y HN -0.143 nan 8.280 nan 0.000 0.478 30 Y N 2.073 122.503 120.300 0.216 0.000 2.446 30 Y HA 0.821 5.371 4.550 0.000 0.000 0.345 30 Y C -0.363 175.651 175.900 0.191 0.000 0.984 30 Y CA -1.144 57.050 58.100 0.156 0.000 1.058 30 Y CB 1.877 40.336 38.460 -0.003 0.000 1.220 30 Y HN 0.662 nan 8.280 nan 0.000 0.455 31 G N 4.578 113.037 108.800 -0.568 0.000 2.591 31 G HA2 0.581 4.541 3.960 0.000 0.000 0.306 31 G HA3 0.581 4.541 3.960 0.000 0.000 0.306 31 G C -1.951 172.415 174.900 -0.890 0.000 1.334 31 G CA -0.966 43.694 45.100 -0.734 0.000 0.981 31 G HN 0.777 nan 8.290 nan 0.000 0.491 32 E N 0.299 120.070 120.200 -0.716 0.000 2.433 32 E HA 0.601 4.951 4.350 0.000 0.000 0.278 32 E C -1.508 174.917 176.600 -0.291 0.000 0.976 32 E CA -1.088 55.085 56.400 -0.377 0.000 0.793 32 E CB 2.314 31.884 29.700 -0.218 0.000 1.311 32 E HN 0.294 nan 8.360 nan 0.000 0.460 33 I N 2.378 122.831 120.570 -0.195 0.000 2.388 33 I HA 0.227 4.397 4.170 0.000 0.000 0.281 33 I C -1.980 174.055 176.117 -0.137 0.000 1.046 33 I CA -2.250 58.938 61.300 -0.185 0.000 1.187 33 I CB 1.488 39.359 38.000 -0.214 0.000 1.351 33 I HN 0.432 nan 8.210 nan 0.000 0.472 34 P HA -0.193 nan 4.420 nan 0.000 0.217 34 P C 0.894 178.157 177.300 -0.062 0.000 1.151 34 P CA 1.347 64.410 63.100 -0.061 0.000 0.849 34 P CB 0.190 31.860 31.700 -0.050 0.000 0.787 35 D N -1.118 119.234 120.400 -0.081 0.000 2.310 35 D HA -0.025 4.615 4.640 0.000 0.000 0.212 35 D C 0.620 176.866 176.300 -0.090 0.000 0.965 35 D CA 0.884 54.844 54.000 -0.067 0.000 0.879 35 D CB 0.060 40.819 40.800 -0.068 0.000 0.921 35 D HN 0.262 nan 8.370 nan 0.000 0.510 36 L N 2.556 123.680 121.223 -0.166 0.000 2.445 36 L HA 0.276 4.616 4.340 0.000 0.000 0.252 36 L C -2.378 174.358 176.870 -0.224 0.000 1.105 36 L CA -1.720 52.943 54.840 -0.295 0.000 0.943 36 L CB 1.674 43.363 42.059 -0.617 0.000 1.277 36 L HN -0.304 nan 8.230 nan 0.000 0.465 37 P HA 0.034 nan 4.420 nan 0.000 0.265 37 P C 0.967 178.259 177.300 -0.013 0.000 1.193 37 P CA 0.940 64.041 63.100 0.003 0.000 0.765 37 P CB 1.207 32.931 31.700 0.040 0.000 0.823 38 G N 1.472 110.325 108.800 0.090 0.000 2.217 38 G HA2 -0.215 3.746 3.960 0.000 0.000 0.246 38 G HA3 -0.215 3.746 3.960 0.000 0.000 0.246 38 G C -0.039 174.757 174.900 -0.174 0.000 0.990 38 G CA -0.061 45.046 45.100 0.010 0.000 0.627 38 G HN 0.531 nan 8.290 nan 0.000 0.522 39 V N 3.216 123.028 119.914 -0.171 0.000 2.284 39 V HA 0.632 4.752 4.120 0.000 0.000 0.260 39 V C 0.378 176.442 176.094 -0.050 0.000 1.084 39 V CA 0.114 62.277 62.300 -0.228 0.000 0.894 39 V CB -0.594 30.981 31.823 -0.414 0.000 1.119 39 V HN 0.589 nan 8.190 nan 0.000 0.484 40 W N 3.257 124.484 121.300 -0.121 0.000 3.074 40 W HA 0.895 5.555 4.660 0.000 0.000 0.332 40 W C -1.076 175.378 176.519 -0.110 0.000 1.253 40 W CA -0.973 56.261 57.345 -0.186 0.000 1.180 40 W CB 1.779 31.154 29.460 -0.142 0.000 1.445 40 W HN 0.494 nan 8.180 nan 0.000 0.573 41 A N 1.339 124.338 122.820 0.298 0.000 2.609 41 A HA 0.821 5.141 4.320 0.000 0.000 0.291 41 A C -0.703 177.082 177.584 0.334 0.000 1.096 41 A CA -0.365 51.839 52.037 0.279 0.000 0.684 41 A CB 1.437 20.498 19.000 0.102 0.000 1.282 41 A HN 0.890 nan 8.150 nan 0.000 0.412 42 T N -1.518 113.241 114.554 0.342 0.000 2.930 42 T HA 0.895 5.245 4.350 0.000 0.000 0.290 42 T C 0.065 174.902 174.700 0.228 0.000 1.052 42 T CA -0.192 62.098 62.100 0.317 0.000 1.017 42 T CB 1.877 70.947 68.868 0.337 0.000 1.137 42 T HN 2.101 nan 8.240 nan 0.000 0.511 43 G N -0.052 108.895 108.800 0.245 0.000 2.692 43 G HA2 0.490 4.450 3.960 0.000 0.000 0.291 43 G HA3 0.490 4.450 3.960 0.000 0.000 0.291 43 G C -0.198 174.847 174.900 0.242 0.000 1.423 43 G CA -0.978 44.232 45.100 0.185 0.000 0.843 43 G HN 0.672 nan 8.290 nan 0.000 0.486 44 K N -0.700 119.797 120.400 0.162 0.000 2.459 44 K HA 0.152 4.473 4.320 0.000 0.000 0.193 44 K C 0.869 177.573 176.600 0.173 0.000 1.030 44 K CA 0.826 57.229 56.287 0.193 0.000 1.026 44 K CB 0.193 32.758 32.500 0.110 0.000 0.809 44 K HN 0.531 nan 8.250 nan 0.000 0.504 45 S N -1.069 114.585 115.700 -0.077 0.000 2.588 45 S HA 0.206 4.676 4.470 0.000 0.000 0.275 45 S C 0.387 174.496 174.600 -0.818 0.000 1.130 45 S CA -0.938 56.941 58.200 -0.535 0.000 0.855 45 S CB 1.371 64.409 63.200 -0.271 0.000 1.116 45 S HN -0.039 nan 8.310 nan 0.000 0.472 46 L N 1.349 121.840 121.223 -1.221 0.000 2.042 46 L HA 0.067 4.407 4.340 0.000 0.000 0.210 46 L C 2.245 178.897 176.870 -0.363 0.000 1.076 46 L CA 1.944 56.363 54.840 -0.703 0.000 0.749 46 L CB -0.844 40.889 42.059 -0.544 0.000 0.893 46 L HN 0.751 nan 8.230 nan 0.000 0.432 47 K N -0.169 120.052 120.400 -0.298 0.000 2.057 47 K HA -0.213 4.108 4.320 0.000 0.000 0.207 47 K C 2.088 178.620 176.600 -0.112 0.000 1.049 47 K CA 1.592 57.772 56.287 -0.177 0.000 0.931 47 K CB -0.329 32.089 32.500 -0.135 0.000 0.714 47 K HN 0.571 nan 8.250 nan 0.000 0.440 48 E N 0.202 120.337 120.200 -0.108 0.000 2.072 48 E HA -0.178 4.172 4.350 0.000 0.000 0.191 48 E C 2.156 178.761 176.600 0.009 0.000 0.985 48 E CA 1.012 57.390 56.400 -0.037 0.000 0.801 48 E CB -0.080 29.609 29.700 -0.017 0.000 0.750 48 E HN 0.258 nan 8.360 nan 0.000 0.452 49 C N 1.346 120.655 119.300 0.014 0.000 2.413 49 C HA -0.153 4.307 4.460 0.000 0.000 0.277 49 C C 2.724 177.803 174.990 0.149 0.000 1.228 49 C CA 1.699 60.788 59.018 0.117 0.000 1.731 49 C CB -1.029 26.829 27.740 0.196 0.000 2.042 49 C HN 0.615 nan 8.230 nan 0.000 0.468 50 E N 0.203 120.463 120.200 0.100 0.000 2.085 50 E HA -0.185 4.165 4.350 0.000 0.000 0.194 50 E C 2.258 178.910 176.600 0.086 0.000 0.994 50 E CA 1.481 57.965 56.400 0.140 0.000 0.801 50 E CB -0.292 29.399 29.700 -0.015 0.000 0.743 50 E HN 0.713 nan 8.360 nan 0.000 0.453 51 A N 1.270 124.112 122.820 0.038 0.000 1.902 51 A HA -0.212 4.108 4.320 0.000 0.000 0.217 51 A C 1.947 179.556 177.584 0.041 0.000 1.181 51 A CA 1.732 53.787 52.037 0.031 0.000 0.623 51 A CB -0.595 18.412 19.000 0.012 0.000 0.818 51 A HN 0.277 nan 8.150 nan 0.000 0.443 52 N N -0.450 118.280 118.700 0.050 0.000 2.270 52 N HA -0.085 4.655 4.740 0.000 0.000 0.181 52 N C 1.546 177.082 175.510 0.043 0.000 1.016 52 N CA 1.217 54.295 53.050 0.047 0.000 0.870 52 N CB -0.482 38.043 38.487 0.063 0.000 0.979 52 N HN 0.418 nan 8.380 nan 0.000 0.431 53 L N 1.580 122.838 121.223 0.058 0.000 2.027 53 L HA -0.127 4.213 4.340 0.000 0.000 0.206 53 L C 2.333 179.219 176.870 0.027 0.000 1.074 53 L CA 1.741 56.598 54.840 0.030 0.000 0.745 53 L CB -0.901 41.178 42.059 0.034 0.000 0.898 53 L HN 0.157 nan 8.230 nan 0.000 0.433 54 Q N -0.786 119.043 119.800 0.048 0.000 2.124 54 Q HA -0.195 4.146 4.340 0.000 0.000 0.202 54 Q C 2.089 178.123 176.000 0.057 0.000 0.977 54 Q CA 1.873 57.708 55.803 0.052 0.000 0.850 54 Q CB -0.215 28.555 28.738 0.054 0.000 0.901 54 Q HN 0.640 nan 8.270 nan 0.000 0.429 55 A N 0.559 123.407 122.820 0.046 0.000 1.902 55 A HA -0.098 4.223 4.320 0.000 0.000 0.217 55 A C 2.300 179.916 177.584 0.053 0.000 1.181 55 A CA 1.608 53.672 52.037 0.045 0.000 0.623 55 A CB -1.098 17.921 19.000 0.030 0.000 0.818 55 A HN 0.564 nan 8.150 nan 0.000 0.443 56 A N -0.325 122.516 122.820 0.036 0.000 1.902 56 A HA -0.053 4.267 4.320 0.000 0.000 0.217 56 A C 2.158 179.809 177.584 0.112 0.000 1.181 56 A CA 1.791 53.849 52.037 0.035 0.000 0.623 56 A CB -0.686 18.291 19.000 -0.039 0.000 0.818 56 A HN 0.816 nan 8.150 nan 0.000 0.443 57 L N 0.209 121.491 121.223 0.099 0.000 2.017 57 L HA -0.177 4.164 4.340 0.000 0.000 0.208 57 L C 2.162 179.222 176.870 0.316 0.000 1.073 57 L CA 2.610 57.559 54.840 0.183 0.000 0.745 57 L CB -0.749 41.370 42.059 0.099 0.000 0.894 57 L HN 0.532 nan 8.230 nan 0.000 0.432 58 E N -0.581 119.737 120.200 0.198 0.000 2.077 58 E HA -0.221 4.129 4.350 0.000 0.000 0.193 58 E C 1.786 178.481 176.600 0.158 0.000 0.989 58 E CA 1.322 57.825 56.400 0.171 0.000 0.800 58 E CB -0.197 29.567 29.700 0.107 0.000 0.746 58 E HN 0.579 nan 8.360 nan 0.000 0.452 59 D N 0.019 120.510 120.400 0.151 0.000 2.144 59 D HA -0.141 4.499 4.640 0.000 0.000 0.200 59 D C 1.449 177.875 176.300 0.210 0.000 0.978 59 D CA 0.629 54.706 54.000 0.129 0.000 0.833 59 D CB -0.387 40.466 40.800 0.088 0.000 0.961 59 D HN 0.286 nan 8.370 nan 0.000 0.470 60 W N 1.270 122.619 121.300 0.081 0.000 2.335 60 W HA -0.193 4.467 4.660 0.000 0.000 0.311 60 W C 1.946 178.523 176.519 0.097 0.000 1.213 60 W CA 0.967 58.377 57.345 0.109 0.000 1.274 60 W CB -0.500 28.997 29.460 0.062 0.000 1.148 60 W HN -0.010 nan 8.180 nan 0.000 0.498 61 L N 0.748 121.988 121.223 0.027 0.000 2.056 61 L HA -0.102 4.238 4.340 0.000 0.000 0.207 61 L C 2.417 179.137 176.870 -0.249 0.000 1.078 61 L CA 2.011 56.634 54.840 -0.361 0.000 0.749 61 L CB -1.474 40.587 42.059 0.003 0.000 0.901 61 L HN 0.221 nan 8.230 nan 0.000 0.433 62 L N -1.252 119.936 121.223 -0.059 0.000 2.042 62 L HA -0.223 4.118 4.340 0.000 0.000 0.210 62 L C 2.314 179.191 176.870 0.012 0.000 1.076 62 L CA 1.866 56.691 54.840 -0.025 0.000 0.749 62 L CB -1.124 40.946 42.059 0.019 0.000 0.893 62 L HN 0.350 nan 8.230 nan 0.000 0.432 63 F N -0.086 119.763 119.950 -0.169 0.000 2.102 63 F HA -0.221 4.306 4.527 0.000 0.000 0.298 63 F C 2.312 177.973 175.800 -0.232 0.000 1.105 63 F CA 1.952 59.853 58.000 -0.165 0.000 1.239 63 F CB -0.900 38.024 39.000 -0.128 0.000 0.991 63 F HN 0.210 nan 8.300 nan 0.000 0.474 64 L N -0.280 120.683 121.223 -0.433 0.000 2.017 64 L HA -0.219 4.121 4.340 0.000 0.000 0.208 64 L C 2.403 179.057 176.870 -0.361 0.000 1.073 64 L CA 1.436 55.931 54.840 -0.575 0.000 0.745 64 L CB -0.558 40.994 42.059 -0.844 0.000 0.894 64 L HN 0.184 nan 8.230 nan 0.000 0.432 65 L N -0.214 120.830 121.223 -0.299 0.000 2.012 65 L HA -0.241 4.100 4.340 0.000 0.000 0.210 65 L C 2.857 179.653 176.870 -0.122 0.000 1.073 65 L CA 1.692 56.414 54.840 -0.197 0.000 0.748 65 L CB -0.786 41.173 42.059 -0.166 0.000 0.891 65 L HN 0.522 nan 8.230 nan 0.000 0.431 66 S N -0.334 115.324 115.700 -0.071 0.000 2.469 66 S HA -0.153 4.317 4.470 0.000 0.000 0.238 66 S C 1.852 176.441 174.600 -0.017 0.000 0.998 66 S CA 0.622 58.815 58.200 -0.013 0.000 0.957 66 S CB -0.362 62.871 63.200 0.055 0.000 0.764 66 S HN 0.417 nan 8.310 nan 0.000 0.514 67 R N 0.719 121.175 120.500 -0.073 0.000 2.313 67 R HA 0.224 4.564 4.340 0.000 0.000 0.199 67 R C 1.537 177.781 176.300 -0.093 0.000 0.958 67 R CA 0.400 56.444 56.100 -0.093 0.000 1.047 67 R CB -0.417 29.763 30.300 -0.200 0.000 0.955 67 R HN 0.604 nan 8.270 nan 0.000 0.481 68 G N 1.559 110.304 108.800 -0.092 0.000 2.148 68 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 68 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 68 G C -0.170 174.669 174.900 -0.102 0.000 0.981 68 G CA 0.140 45.189 45.100 -0.084 0.000 0.670 68 G HN 0.404 nan 8.290 nan 0.000 0.528 69 E N 0.281 120.396 120.200 -0.142 0.000 2.283 69 E HA 0.555 4.905 4.350 0.000 0.000 0.267 69 E C 0.575 177.080 176.600 -0.159 0.000 1.045 69 E CA 0.069 56.380 56.400 -0.149 0.000 0.884 69 E CB 0.972 30.559 29.700 -0.188 0.000 1.106 69 E HN 0.342 nan 8.360 nan 0.000 0.408 70 T N -0.106 114.371 114.554 -0.128 0.000 2.795 70 T HA 0.419 4.769 4.350 0.000 0.000 0.282 70 T C -2.332 172.291 174.700 -0.129 0.000 0.980 70 T CA -2.071 59.952 62.100 -0.129 0.000 1.012 70 T CB 1.191 70.011 68.868 -0.079 0.000 0.936 70 T HN 0.131 nan 8.240 nan 0.000 0.457 71 P HA 0.326 nan 4.420 nan 0.000 0.272 71 P C -2.683 174.682 177.300 0.108 0.000 1.240 71 P CA -1.512 61.529 63.100 -0.098 0.000 0.791 71 P CB -0.739 30.760 31.700 -0.336 0.000 0.978 72 P HA 0.189 nan 4.420 nan 0.000 0.271 72 P C -2.294 175.194 177.300 0.313 0.000 1.216 72 P CA -1.302 61.944 63.100 0.244 0.000 0.771 72 P CB -1.108 30.736 31.700 0.239 0.000 0.864 73 P HA 0.088 nan 4.420 nan 0.000 0.269 73 P C -0.564 176.819 177.300 0.139 0.000 1.209 73 P CA 0.412 63.635 63.100 0.204 0.000 0.776 73 P CB 0.603 32.372 31.700 0.116 0.000 0.876 74 L N 2.606 123.877 121.223 0.080 0.000 2.387 74 L HA 0.403 4.743 4.340 0.000 0.000 0.259 74 L C 1.374 178.232 176.870 -0.019 0.000 1.050 74 L CA -0.214 54.603 54.840 -0.037 0.000 0.922 74 L CB 0.297 42.223 42.059 -0.221 0.000 1.280 74 L HN 0.748 nan 8.230 nan 0.000 0.449 75 G N 1.923 110.724 108.800 0.002 0.000 2.556 75 G HA2 -0.289 3.671 3.960 0.000 0.000 0.283 75 G HA3 -0.289 3.671 3.960 0.000 0.000 0.283 75 G C 0.664 175.579 174.900 0.024 0.000 1.177 75 G CA 0.061 45.165 45.100 0.007 0.000 0.978 75 G HN 0.527 nan 8.290 nan 0.000 0.554 76 E N 0.181 120.395 120.200 0.022 0.000 2.478 76 E HA 0.204 4.555 4.350 0.000 0.000 0.194 76 E C 1.126 177.757 176.600 0.051 0.000 1.045 76 E CA 0.336 56.756 56.400 0.033 0.000 0.868 76 E CB 0.256 29.971 29.700 0.025 0.000 0.885 76 E HN 0.361 nan 8.360 nan 0.000 0.505 77 V N 2.468 122.413 119.914 0.051 0.000 2.439 77 V HA 0.141 4.261 4.120 0.000 0.000 0.271 77 V C 0.487 176.693 176.094 0.187 0.000 1.040 77 V CA 0.310 62.661 62.300 0.086 0.000 1.002 77 V CB 0.383 32.222 31.823 0.027 0.000 1.000 77 V HN 0.022 nan 8.190 nan 0.000 0.477 78 R N 4.070 124.692 120.500 0.203 0.000 2.808 78 R HA 0.735 5.075 4.340 0.000 0.000 0.272 78 R C -1.045 175.334 176.300 0.131 0.000 0.995 78 R CA -0.870 55.355 56.100 0.208 0.000 0.917 78 R CB 2.495 32.857 30.300 0.104 0.000 1.217 78 R HN 0.518 nan 8.270 nan 0.000 0.471 79 I N 0.000 120.567 120.570 -0.004 0.000 2.984 79 I HA 0.000 4.170 4.170 0.000 0.000 0.288 79 I CA 0.000 61.246 61.300 -0.091 0.000 1.566 79 I CB 0.000 37.842 38.000 -0.263 0.000 1.214 79 I HN 0.000 nan 8.210 nan 0.000 0.494