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 1dp7_1_P DATA FIRST_RESID 1 DATA SEQUENCE TVQWLLDNYE TAEGVSLPRS TLYNHYLLHS QEQKLEPVNA ASFGKLIRSV DATA SEQUENCE FMGLRTRRLG TRGNSKYHYY GLRIKA 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 0.000 174.870 174.700 0.284 0.000 0.000 1 T CA 0.000 62.288 62.100 0.313 0.000 0.000 1 T CB 0.000 69.119 68.868 0.419 0.000 0.000 2 V N 1.648 121.647 119.914 0.141 0.000 2.287 2 V HA -0.216 3.904 4.120 0.000 0.000 0.248 2 V C 2.769 178.895 176.094 0.053 0.000 1.053 2 V CA 2.395 64.720 62.300 0.042 0.000 1.027 2 V CB -0.564 31.247 31.823 -0.021 0.000 0.646 2 V HN 0.388 nan 8.190 nan 0.000 0.447 3 Q N -0.955 118.898 119.800 0.088 0.000 2.167 3 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 3 Q C 1.825 177.889 176.000 0.106 0.000 0.970 3 Q CA 2.016 57.863 55.803 0.073 0.000 0.855 3 Q CB -0.529 28.253 28.738 0.073 0.000 0.911 3 Q HN 0.750 nan 8.270 nan 0.000 0.438 4 W N -0.023 121.263 121.300 -0.023 0.000 2.358 4 W HA -0.155 4.505 4.660 -0.000 0.000 0.303 4 W C 1.237 177.757 176.519 0.003 0.000 1.208 4 W CA 1.468 58.751 57.345 -0.103 0.000 1.274 4 W CB -0.264 28.965 29.460 -0.384 0.000 1.138 4 W HN 0.198 nan 8.180 nan 0.000 0.515 5 L N 0.207 121.492 121.223 0.104 0.000 2.017 5 L HA -0.255 4.085 4.340 0.000 0.000 0.208 5 L C 2.578 179.519 176.870 0.119 0.000 1.073 5 L CA 1.496 56.376 54.840 0.067 0.000 0.745 5 L CB -1.000 41.184 42.059 0.208 0.000 0.894 5 L HN 0.041 nan 8.230 nan 0.000 0.432 6 L N -0.621 120.628 121.223 0.043 0.000 2.131 6 L HA -0.223 4.117 4.340 0.000 0.000 0.210 6 L C 1.961 178.836 176.870 0.008 0.000 1.092 6 L CA 0.894 55.776 54.840 0.070 0.000 0.759 6 L CB -0.567 41.479 42.059 -0.022 0.000 0.903 6 L HN 0.277 nan 8.230 nan 0.000 0.435 7 D N -0.561 119.785 120.400 -0.091 0.000 2.269 7 D HA -0.093 4.547 4.640 0.000 0.000 0.208 7 D C 1.709 177.859 176.300 -0.250 0.000 0.963 7 D CA 0.843 54.759 54.000 -0.139 0.000 0.864 7 D CB -0.023 40.701 40.800 -0.126 0.000 0.936 7 D HN 0.341 nan 8.370 nan 0.000 0.505 8 N N -1.165 117.287 118.700 -0.413 0.000 2.273 8 N HA 0.018 4.758 4.740 0.000 0.000 0.192 8 N C -0.424 174.547 175.510 -0.899 0.000 1.132 8 N CA 0.168 52.820 53.050 -0.663 0.000 0.887 8 N CB 1.316 39.206 38.487 -0.994 0.000 1.048 8 N HN 0.172 nan 8.380 nan 0.000 0.490 9 Y N 0.665 120.881 120.300 -0.140 0.000 2.609 9 Y HA 0.342 4.892 4.550 0.000 0.000 0.342 9 Y C -0.434 175.377 175.900 -0.149 0.000 1.058 9 Y CA -1.093 56.903 58.100 -0.173 0.000 1.055 9 Y CB 1.667 39.955 38.460 -0.287 0.000 1.292 9 Y HN -0.091 nan 8.280 nan 0.000 0.476 10 E N -1.183 118.931 120.200 -0.143 0.000 2.392 10 E HA 0.445 4.795 4.350 0.000 0.000 0.279 10 E C -1.528 174.931 176.600 -0.235 0.000 0.964 10 E CA -1.259 55.077 56.400 -0.106 0.000 0.777 10 E CB 1.813 31.512 29.700 -0.002 0.000 1.249 10 E HN 0.512 nan 8.360 nan 0.000 0.449 11 T N -0.400 114.076 114.554 -0.130 0.000 2.926 11 T HA 0.607 4.957 4.350 0.000 0.000 0.307 11 T C 0.210 174.865 174.700 -0.075 0.000 1.059 11 T CA 0.045 62.077 62.100 -0.113 0.000 1.122 11 T CB 1.136 70.002 68.868 -0.002 0.000 0.972 11 T HN 0.820 nan 8.240 nan 0.000 0.545 12 A N 1.545 124.313 122.820 -0.087 0.000 2.586 12 A HA 0.634 4.954 4.320 0.000 0.000 0.290 12 A C -1.168 176.367 177.584 -0.080 0.000 1.086 12 A CA -1.132 50.869 52.037 -0.060 0.000 0.665 12 A CB 1.105 20.082 19.000 -0.039 0.000 1.279 12 A HN 0.830 nan 8.150 nan 0.000 0.423 13 E N -0.102 120.068 120.200 -0.050 0.000 2.175 13 E HA 0.477 4.827 4.350 0.000 0.000 0.278 13 E C 0.709 177.315 176.600 0.011 0.000 0.969 13 E CA 0.150 56.520 56.400 -0.050 0.000 0.796 13 E CB 1.355 31.041 29.700 -0.024 0.000 1.104 13 E HN 1.835 nan 8.360 nan 0.000 0.395 14 G N 1.632 110.464 108.800 0.054 0.000 2.155 14 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 14 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 14 G C 0.140 175.187 174.900 0.244 0.000 0.983 14 G CA 0.505 45.737 45.100 0.220 0.000 0.676 14 G HN 0.571 nan 8.290 nan 0.000 0.528 15 V N -2.660 117.384 119.914 0.217 0.000 2.962 15 V HA 1.004 5.124 4.120 0.000 0.000 0.313 15 V C -0.041 176.215 176.094 0.270 0.000 1.099 15 V CA 0.039 62.456 62.300 0.195 0.000 0.971 15 V CB 1.939 33.825 31.823 0.106 0.000 1.028 15 V HN 1.621 nan 8.190 nan 0.000 0.430 16 S N 2.703 118.561 115.700 0.264 0.000 2.661 16 S HA 0.895 5.365 4.470 0.000 0.000 0.285 16 S C -1.239 173.545 174.600 0.306 0.000 1.138 16 S CA -0.915 57.482 58.200 0.328 0.000 0.855 16 S CB 1.942 65.372 63.200 0.382 0.000 1.136 16 S HN 0.971 nan 8.310 nan 0.000 0.484 17 L N 1.030 122.423 121.223 0.283 0.000 2.408 17 L HA 0.569 4.909 4.340 0.000 0.000 0.268 17 L C -2.782 174.001 176.870 -0.144 0.000 0.986 17 L CA -2.451 52.465 54.840 0.127 0.000 0.820 17 L CB 2.752 44.888 42.059 0.129 0.000 1.303 17 L HN 0.474 nan 8.230 nan 0.000 0.411 18 P HA 0.163 nan 4.420 nan 0.000 0.268 18 P C 0.082 177.239 177.300 -0.239 0.000 1.205 18 P CA -0.158 62.508 63.100 -0.724 0.000 0.771 18 P CB 0.667 32.106 31.700 -0.435 0.000 0.858 19 R N 1.539 121.900 120.500 -0.231 0.000 2.096 19 R HA -0.118 4.222 4.340 0.000 0.000 0.235 19 R C 2.175 178.511 176.300 0.060 0.000 1.127 19 R CA 2.039 58.069 56.100 -0.117 0.000 0.968 19 R CB -0.734 29.367 30.300 -0.330 0.000 0.861 19 R HN 0.608 nan 8.270 nan 0.000 0.440 20 S N -0.099 115.615 115.700 0.024 0.000 2.368 20 S HA -0.177 4.293 4.470 0.000 0.000 0.225 20 S C 2.097 176.777 174.600 0.134 0.000 1.030 20 S CA 1.865 60.124 58.200 0.098 0.000 0.999 20 S CB -0.617 62.621 63.200 0.064 0.000 0.844 20 S HN 0.257 nan 8.310 nan 0.000 0.459 21 T N 1.206 115.814 114.554 0.090 0.000 2.904 21 T HA 0.070 4.420 4.350 0.000 0.000 0.267 21 T C 1.639 176.456 174.700 0.194 0.000 1.059 21 T CA 1.086 63.256 62.100 0.117 0.000 1.137 21 T CB -0.592 68.326 68.868 0.082 0.000 0.879 21 T HN 0.304 nan 8.240 nan 0.000 0.467 22 L N 0.315 121.659 121.223 0.202 0.000 2.027 22 L HA 0.063 4.403 4.340 0.000 0.000 0.206 22 L C 2.022 179.037 176.870 0.241 0.000 1.074 22 L CA 1.894 56.881 54.840 0.245 0.000 0.745 22 L CB -1.251 40.930 42.059 0.204 0.000 0.898 22 L HN 0.391 nan 8.230 nan 0.000 0.433 23 Y N 0.558 120.861 120.300 0.004 0.000 2.242 23 Y HA -0.207 4.343 4.550 0.000 0.000 0.291 23 Y C 2.331 178.207 175.900 -0.040 0.000 1.137 23 Y CA 2.062 60.000 58.100 -0.270 0.000 1.181 23 Y CB -0.555 37.797 38.460 -0.180 0.000 0.989 23 Y HN 0.422 nan 8.280 nan 0.000 0.527 24 N N -1.341 117.383 118.700 0.039 0.000 2.149 24 N HA -0.257 4.483 4.740 0.000 0.000 0.188 24 N C 1.872 177.423 175.510 0.068 0.000 1.019 24 N CA 1.123 54.167 53.050 -0.010 0.000 0.857 24 N CB -0.401 38.128 38.487 0.070 0.000 0.997 24 N HN 0.535 nan 8.380 nan 0.000 0.426 25 H N -0.555 118.577 119.070 0.103 0.000 2.357 25 H HA -0.196 4.360 4.556 0.000 0.000 0.301 25 H C 2.123 177.576 175.328 0.208 0.000 1.082 25 H CA 1.276 57.470 56.048 0.245 0.000 1.342 25 H CB -0.043 29.994 29.762 0.457 0.000 1.389 25 H HN 0.340 nan 8.280 nan 0.000 0.511 26 Y N 1.261 121.559 120.300 -0.003 0.000 2.207 26 Y HA -0.238 4.312 4.550 0.000 0.000 0.287 26 Y C 2.197 177.812 175.900 -0.476 0.000 1.156 26 Y CA 1.509 59.336 58.100 -0.455 0.000 1.182 26 Y CB -0.357 37.742 38.460 -0.602 0.000 0.979 26 Y HN 0.164 nan 8.280 nan 0.000 0.521 27 L N -0.305 120.558 121.223 -0.601 0.000 2.141 27 L HA -0.223 4.117 4.340 0.000 0.000 0.209 27 L C 2.387 179.013 176.870 -0.406 0.000 1.094 27 L CA 0.987 55.457 54.840 -0.616 0.000 0.763 27 L CB -0.509 41.263 42.059 -0.478 0.000 0.908 27 L HN 0.344 nan 8.230 nan 0.000 0.437 28 L N -1.025 120.068 121.223 -0.216 0.000 2.056 28 L HA -0.240 4.100 4.340 0.000 0.000 0.207 28 L C 2.682 179.448 176.870 -0.174 0.000 1.078 28 L CA 1.251 56.025 54.840 -0.110 0.000 0.749 28 L CB -0.767 41.329 42.059 0.061 0.000 0.901 28 L HN 0.325 nan 8.230 nan 0.000 0.433 29 H N -0.037 118.820 119.070 -0.355 0.000 2.352 29 H HA -0.147 4.409 4.556 0.000 0.000 0.299 29 H C 2.352 177.360 175.328 -0.533 0.000 1.097 29 H CA 1.961 57.703 56.048 -0.510 0.000 1.311 29 H CB 0.020 29.085 29.762 -1.162 0.000 1.377 29 H HN 0.123 nan 8.280 nan 0.000 0.504 30 S N 0.008 115.229 115.700 -0.798 0.000 2.356 30 S HA -0.240 4.231 4.470 0.000 0.000 0.223 30 S C 2.116 176.429 174.600 -0.478 0.000 1.032 30 S CA 1.365 59.128 58.200 -0.728 0.000 1.005 30 S CB -0.345 62.384 63.200 -0.784 0.000 0.867 30 S HN 0.638 nan 8.310 nan 0.000 0.449 31 Q N 0.983 120.559 119.800 -0.374 0.000 2.050 31 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 31 Q C 1.869 177.740 176.000 -0.215 0.000 0.980 31 Q CA 1.477 57.134 55.803 -0.243 0.000 0.840 31 Q CB -0.158 28.470 28.738 -0.183 0.000 0.898 31 Q HN 0.591 nan 8.270 nan 0.000 0.424 32 E N -0.307 119.759 120.200 -0.224 0.000 2.153 32 E HA -0.160 4.190 4.350 0.000 0.000 0.194 32 E C 1.633 178.115 176.600 -0.195 0.000 0.988 32 E CA 0.820 57.121 56.400 -0.166 0.000 0.811 32 E CB 0.214 29.849 29.700 -0.108 0.000 0.746 32 E HN 0.384 nan 8.360 nan 0.000 0.466 33 Q N 0.234 119.840 119.800 -0.324 0.000 2.246 33 Q HA 0.035 4.375 4.340 0.000 0.000 0.202 33 Q C -0.332 175.533 176.000 -0.224 0.000 0.883 33 Q CA 0.141 55.769 55.803 -0.293 0.000 0.952 33 Q CB 0.734 29.189 28.738 -0.471 0.000 1.078 33 Q HN 0.047 nan 8.270 nan 0.000 0.493 34 K N 0.386 120.664 120.400 -0.203 0.000 3.150 34 K HA -0.168 4.152 4.320 0.000 0.000 0.267 34 K C -0.484 176.026 176.600 -0.151 0.000 1.028 34 K CA 0.412 56.609 56.287 -0.150 0.000 0.753 34 K CB -1.816 30.623 32.500 -0.102 0.000 1.288 34 K HN 0.184 nan 8.250 nan 0.000 0.473 35 L N 1.517 122.617 121.223 -0.205 0.000 2.346 35 L HA 0.266 4.607 4.340 0.000 0.000 0.274 35 L C 0.965 177.742 176.870 -0.155 0.000 1.007 35 L CA -0.364 54.375 54.840 -0.169 0.000 0.818 35 L CB 1.858 43.790 42.059 -0.213 0.000 1.284 35 L HN 0.238 nan 8.230 nan 0.000 0.424 36 E N 4.865 125.014 120.200 -0.085 0.000 2.180 36 E HA 0.281 4.631 4.350 0.000 0.000 0.283 36 E C -2.517 174.064 176.600 -0.031 0.000 1.061 36 E CA -1.498 54.866 56.400 -0.060 0.000 0.861 36 E CB 0.531 30.219 29.700 -0.021 0.000 1.056 36 E HN 0.295 nan 8.360 nan 0.000 0.407 37 P HA 0.031 nan 4.420 nan 0.000 0.271 37 P C 0.328 177.758 177.300 0.215 0.000 1.218 37 P CA -0.395 62.723 63.100 0.029 0.000 0.780 37 P CB 1.127 32.745 31.700 -0.138 0.000 0.901 38 V N 0.247 120.407 119.914 0.410 0.000 3.170 38 V HA 0.374 4.494 4.120 0.000 0.000 0.309 38 V C 0.583 176.902 176.094 0.375 0.000 1.071 38 V CA -0.919 61.563 62.300 0.303 0.000 1.063 38 V CB 0.431 32.403 31.823 0.248 0.000 1.123 38 V HN 0.740 nan 8.190 nan 0.000 0.464 39 N N 1.683 120.523 118.700 0.233 0.000 2.364 39 N HA 0.384 5.124 4.740 0.000 0.000 0.264 39 N C 0.909 176.424 175.510 0.007 0.000 1.263 39 N CA 0.046 53.202 53.050 0.177 0.000 0.959 39 N CB 0.666 39.196 38.487 0.072 0.000 1.204 39 N HN 0.957 nan 8.380 nan 0.000 0.550 40 A N -0.328 122.272 122.820 -0.367 0.000 1.933 40 A HA 0.015 4.335 4.320 0.000 0.000 0.218 40 A C 2.160 179.638 177.584 -0.176 0.000 1.175 40 A CA 2.125 53.773 52.037 -0.648 0.000 0.628 40 A CB -1.422 17.146 19.000 -0.719 0.000 0.814 40 A HN 0.877 nan 8.150 nan 0.000 0.444 41 A N -0.696 122.063 122.820 -0.101 0.000 1.873 41 A HA -0.037 4.283 4.320 0.000 0.000 0.215 41 A C 2.438 180.019 177.584 -0.006 0.000 1.186 41 A CA 1.942 53.951 52.037 -0.047 0.000 0.616 41 A CB -0.872 18.103 19.000 -0.042 0.000 0.823 41 A HN 0.434 nan 8.150 nan 0.000 0.442 42 S N -1.155 114.557 115.700 0.020 0.000 2.382 42 S HA -0.124 4.346 4.470 0.000 0.000 0.228 42 S C 1.624 176.248 174.600 0.040 0.000 1.027 42 S CA 1.425 59.646 58.200 0.034 0.000 0.991 42 S CB -0.473 62.768 63.200 0.069 0.000 0.823 42 S HN 0.607 nan 8.310 nan 0.000 0.469 43 F N 2.486 122.390 119.950 -0.077 0.000 2.186 43 F HA 0.041 4.568 4.527 0.000 0.000 0.299 43 F C 2.205 177.959 175.800 -0.077 0.000 1.090 43 F CA 1.100 59.028 58.000 -0.120 0.000 1.307 43 F CB -0.868 38.085 39.000 -0.079 0.000 1.019 43 F HN 0.210 nan 8.300 nan 0.000 0.489 44 G N 0.302 109.093 108.800 -0.014 0.000 2.422 44 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 44 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 44 G C 1.750 176.552 174.900 -0.163 0.000 1.146 44 G CA 0.800 45.869 45.100 -0.052 0.000 0.769 44 G HN 0.344 nan 8.290 nan 0.000 0.547 45 K N -0.448 119.881 120.400 -0.118 0.000 2.057 45 K HA 0.013 4.333 4.320 0.000 0.000 0.206 45 K C 2.360 178.854 176.600 -0.177 0.000 1.050 45 K CA 0.964 57.182 56.287 -0.114 0.000 0.935 45 K CB -0.283 32.177 32.500 -0.068 0.000 0.715 45 K HN 0.289 nan 8.250 nan 0.000 0.439 46 L N 1.482 122.564 121.223 -0.235 0.000 2.017 46 L HA -0.106 4.234 4.340 0.000 0.000 0.208 46 L C 2.034 178.684 176.870 -0.366 0.000 1.073 46 L CA 1.417 56.094 54.840 -0.272 0.000 0.745 46 L CB -0.269 41.620 42.059 -0.282 0.000 0.894 46 L HN 0.142 nan 8.230 nan 0.000 0.432 47 I N -0.881 119.355 120.570 -0.557 0.000 2.394 47 I HA -0.247 3.923 4.170 0.000 0.000 0.251 47 I C 2.306 178.240 176.117 -0.305 0.000 1.136 47 I CA 0.959 61.964 61.300 -0.491 0.000 1.425 47 I CB -0.080 37.475 38.000 -0.742 0.000 1.079 47 I HN 0.297 nan 8.210 nan 0.000 0.425 48 R N -0.090 120.241 120.500 -0.281 0.000 2.276 48 R HA -0.044 4.296 4.340 0.000 0.000 0.203 48 R C 2.206 178.418 176.300 -0.147 0.000 1.017 48 R CA 1.169 57.166 56.100 -0.172 0.000 1.010 48 R CB -0.139 30.086 30.300 -0.125 0.000 0.900 48 R HN 0.441 nan 8.270 nan 0.000 0.469 49 S N -0.904 114.688 115.700 -0.179 0.000 2.528 49 S HA 0.036 4.506 4.470 0.000 0.000 0.219 49 S C 1.687 176.163 174.600 -0.207 0.000 0.985 49 S CA 0.167 58.274 58.200 -0.156 0.000 0.914 49 S CB 0.358 63.476 63.200 -0.137 0.000 0.776 49 S HN 0.019 nan 8.310 nan 0.000 0.526 50 V N -0.377 119.349 119.914 -0.314 0.000 2.690 50 V HA 0.389 4.509 4.120 0.000 0.000 0.240 50 V C 0.023 175.732 176.094 -0.642 0.000 1.078 50 V CA 0.397 62.377 62.300 -0.534 0.000 1.102 50 V CB -0.317 31.041 31.823 -0.774 0.000 0.800 50 V HN 0.495 nan 8.190 nan 0.000 0.479 51 F N 0.680 120.546 119.950 -0.140 0.000 2.361 51 F HA 0.595 5.122 4.527 0.000 0.000 0.364 51 F C 0.156 175.888 175.800 -0.115 0.000 1.117 51 F CA -0.686 57.241 58.000 -0.122 0.000 1.071 51 F CB 1.130 40.042 39.000 -0.147 0.000 1.188 51 F HN 0.008 nan 8.300 nan 0.000 0.464 52 M N 2.125 121.765 119.600 0.067 0.000 2.233 52 M HA 0.390 4.870 4.480 0.000 0.000 0.350 52 M C 0.966 177.278 176.300 0.021 0.000 1.176 52 M CA -0.163 55.148 55.300 0.017 0.000 1.150 52 M CB 0.478 33.078 32.600 -0.001 0.000 1.530 52 M HN 0.798 nan 8.290 nan 0.000 0.459 53 G N 2.677 111.480 108.800 0.005 0.000 2.143 53 G HA2 -0.207 3.753 3.960 0.000 0.000 0.249 53 G HA3 -0.207 3.753 3.960 0.000 0.000 0.249 53 G C -0.014 174.882 174.900 -0.006 0.000 0.981 53 G CA -0.209 44.890 45.100 -0.002 0.000 0.665 53 G HN 0.625 nan 8.290 nan 0.000 0.528 54 L N 0.079 121.307 121.223 0.009 0.000 2.456 54 L HA 0.420 4.760 4.340 0.000 0.000 0.272 54 L C 1.288 178.215 176.870 0.095 0.000 1.189 54 L CA 0.013 54.870 54.840 0.029 0.000 0.846 54 L CB 0.448 42.518 42.059 0.019 0.000 1.111 54 L HN 0.222 nan 8.230 nan 0.000 0.475 55 R N 0.933 121.520 120.500 0.145 0.000 2.828 55 R HA 0.521 4.861 4.340 0.000 0.000 0.264 55 R C -0.751 175.727 176.300 0.296 0.000 1.022 55 R CA -0.743 55.491 56.100 0.222 0.000 1.021 55 R CB 1.813 32.288 30.300 0.291 0.000 1.163 55 R HN 0.470 nan 8.270 nan 0.000 0.494 56 T N 2.237 116.937 114.554 0.243 0.000 2.794 56 T HA 0.467 4.817 4.350 0.000 0.000 0.280 56 T C -0.275 174.526 174.700 0.168 0.000 0.987 56 T CA -0.622 61.616 62.100 0.231 0.000 0.993 56 T CB 0.835 69.834 68.868 0.219 0.000 0.939 56 T HN 0.331 nan 8.240 nan 0.000 0.449 57 R N 1.906 122.485 120.500 0.131 0.000 2.867 57 R HA 0.654 4.994 4.340 0.000 0.000 0.268 57 R C -0.750 175.506 176.300 -0.073 0.000 1.014 57 R CA -1.128 54.960 56.100 -0.019 0.000 0.946 57 R CB 2.293 32.510 30.300 -0.139 0.000 1.208 57 R HN 0.436 nan 8.270 nan 0.000 0.477 58 R N 1.702 122.084 120.500 -0.196 0.000 2.422 58 R HA 0.412 4.752 4.340 0.000 0.000 0.307 58 R C -0.906 175.261 176.300 -0.223 0.000 1.004 58 R CA -0.437 55.496 56.100 -0.278 0.000 0.882 58 R CB 1.203 31.232 30.300 -0.452 0.000 1.164 58 R HN 0.309 nan 8.270 nan 0.000 0.489 59 L N 2.055 123.147 121.223 -0.219 0.000 2.325 59 L HA 0.867 5.207 4.340 0.000 0.000 0.278 59 L C 0.576 177.374 176.870 -0.120 0.000 1.023 59 L CA -0.658 54.034 54.840 -0.247 0.000 0.811 59 L CB 2.027 43.770 42.059 -0.527 0.000 1.249 59 L HN 0.851 nan 8.230 nan 0.000 0.431 60 G N 0.340 109.080 108.800 -0.100 0.000 2.339 60 G HA2 0.134 4.094 3.960 0.000 0.000 0.381 60 G HA3 0.134 4.094 3.960 0.000 0.000 0.381 60 G C -0.666 174.202 174.900 -0.054 0.000 1.400 60 G CA -0.440 44.629 45.100 -0.052 0.000 1.002 60 G HN 0.698 nan 8.290 nan 0.000 0.633 61 T N -0.880 113.652 114.554 -0.036 0.000 2.788 61 T HA 0.587 4.937 4.350 0.000 0.000 0.287 61 T C 0.850 175.530 174.700 -0.034 0.000 1.007 61 T CA -0.316 61.763 62.100 -0.034 0.000 1.005 61 T CB 0.780 69.634 68.868 -0.023 0.000 1.012 61 T HN 0.714 nan 8.240 nan 0.000 0.530 62 R N 0.533 121.013 120.500 -0.032 0.000 2.537 62 R HA 0.293 4.633 4.340 0.000 0.000 0.281 62 R C 1.664 177.949 176.300 -0.024 0.000 0.988 62 R CA 1.159 57.240 56.100 -0.031 0.000 1.077 62 R CB -0.396 29.889 30.300 -0.026 0.000 0.932 62 R HN 1.154 nan 8.270 nan 0.000 0.409 63 G N 2.367 111.152 108.800 -0.026 0.000 2.205 63 G HA2 -0.280 3.680 3.960 0.000 0.000 0.261 63 G HA3 -0.280 3.680 3.960 0.000 0.000 0.261 63 G C 0.333 175.223 174.900 -0.016 0.000 0.980 63 G CA 0.269 45.358 45.100 -0.018 0.000 0.632 63 G HN 0.692 nan 8.290 nan 0.000 0.533 64 N N 0.291 118.978 118.700 -0.022 0.000 2.241 64 N HA 0.183 4.924 4.740 0.000 0.000 0.238 64 N C 0.195 175.691 175.510 -0.023 0.000 1.244 64 N CA 0.306 53.347 53.050 -0.015 0.000 0.880 64 N CB 0.853 39.335 38.487 -0.008 0.000 1.179 64 N HN 0.300 nan 8.380 nan 0.000 0.513 65 S N 1.546 117.217 115.700 -0.049 0.000 2.549 65 S HA 0.162 4.632 4.470 0.000 0.000 0.286 65 S C 0.366 174.919 174.600 -0.078 0.000 1.314 65 S CA 0.277 58.427 58.200 -0.084 0.000 1.062 65 S CB 0.917 64.034 63.200 -0.137 0.000 0.865 65 S HN 0.041 nan 8.310 nan 0.000 0.498 66 K N 1.907 122.279 120.400 -0.047 0.000 2.422 66 K HA 0.305 4.625 4.320 0.000 0.000 0.251 66 K C -1.135 175.500 176.600 0.058 0.000 0.933 66 K CA -0.560 55.736 56.287 0.015 0.000 0.798 66 K CB 1.318 33.865 32.500 0.080 0.000 1.238 66 K HN 0.526 nan 8.250 nan 0.000 0.428 67 Y N 1.669 121.990 120.300 0.034 0.000 2.511 67 Y HA 0.043 4.593 4.550 0.000 0.000 0.332 67 Y C 1.024 176.917 175.900 -0.011 0.000 1.177 67 Y CA 0.903 59.004 58.100 0.002 0.000 1.422 67 Y CB 0.496 38.890 38.460 -0.110 0.000 1.271 67 Y HN 0.320 nan 8.280 nan 0.000 0.550 68 H N 2.026 121.103 119.070 0.012 0.000 2.747 68 H HA 0.237 4.794 4.556 0.000 0.000 0.371 68 H C -1.402 173.905 175.328 -0.036 0.000 1.161 68 H CA -1.039 54.994 56.048 -0.025 0.000 1.167 68 H CB 1.687 31.468 29.762 0.032 0.000 1.732 68 H HN 0.610 nan 8.280 nan 0.000 0.544 69 Y N 1.844 122.275 120.300 0.218 0.000 2.383 69 Y HA 0.048 4.598 4.550 0.000 0.000 0.344 69 Y C -0.264 175.766 175.900 0.217 0.000 0.986 69 Y CA -0.558 57.637 58.100 0.159 0.000 1.175 69 Y CB 0.661 39.155 38.460 0.056 0.000 1.152 69 Y HN 0.494 nan 8.280 nan 0.000 0.511 70 Y N 2.403 122.834 120.300 0.217 0.000 2.326 70 Y HA 0.505 5.056 4.550 0.000 0.000 0.337 70 Y C 0.711 176.666 175.900 0.092 0.000 1.023 70 Y CA -0.214 57.965 58.100 0.131 0.000 1.143 70 Y CB 1.116 39.630 38.460 0.091 0.000 1.183 70 Y HN 0.821 nan 8.280 nan 0.000 0.485 71 G N 4.882 113.564 108.800 -0.197 0.000 2.145 71 G HA2 -0.202 3.758 3.960 0.000 0.000 0.176 71 G HA3 -0.202 3.758 3.960 0.000 0.000 0.176 71 G C -1.498 173.314 174.900 -0.146 0.000 1.013 71 G CA -0.093 44.828 45.100 -0.297 0.000 0.689 71 G HN 0.742 nan 8.290 nan 0.000 0.506 72 L N 0.129 121.311 121.223 -0.069 0.000 2.434 72 L HA 0.996 5.336 4.340 0.000 0.000 0.260 72 L C -0.182 176.679 176.870 -0.015 0.000 0.983 72 L CA -0.905 53.861 54.840 -0.123 0.000 0.820 72 L CB 1.758 43.713 42.059 -0.173 0.000 1.361 72 L HN 0.604 nan 8.230 nan 0.000 0.410 73 R N 3.103 123.595 120.500 -0.014 0.000 2.764 73 R HA 0.646 4.986 4.340 0.000 0.000 0.270 73 R C -1.315 175.045 176.300 0.100 0.000 1.014 73 R CA -0.990 55.149 56.100 0.065 0.000 0.904 73 R CB 1.001 31.316 30.300 0.025 0.000 1.236 73 R HN 0.509 nan 8.270 nan 0.000 0.466 74 I N 2.315 122.925 120.570 0.066 0.000 2.648 74 I HA -0.032 4.138 4.170 0.000 0.000 0.284 74 I C 1.485 177.504 176.117 -0.163 0.000 1.153 74 I CA 0.268 61.478 61.300 -0.151 0.000 1.426 74 I CB 0.912 38.842 38.000 -0.118 0.000 1.381 74 I HN 0.786 nan 8.210 nan 0.000 0.571 75 K N 5.526 125.773 120.400 -0.256 0.000 2.063 75 K HA 0.186 4.506 4.320 0.000 0.000 0.204 75 K C 0.666 177.182 176.600 -0.140 0.000 1.039 75 K CA 0.759 56.954 56.287 -0.154 0.000 0.957 75 K CB 0.267 32.679 32.500 -0.146 0.000 0.764 75 K HN 0.758 nan 8.250 nan 0.000 0.447 76 A N 0.000 122.707 122.820 -0.188 0.000 2.254 76 A HA 0.000 4.320 4.320 0.000 0.000 0.244 76 A CA 0.000 51.955 52.037 -0.137 0.000 0.836 76 A CB 0.000 18.932 19.000 -0.114 0.000 0.831 76 A HN 0.000 nan 8.150 nan 0.000 0.486