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 2h70_1_B DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTEDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.290 176.300 -0.016 0.000 2.045 2 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 2 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 3 K N 1.006 121.397 120.400 -0.015 0.000 2.358 3 K HA 0.430 4.750 4.320 0.001 0.000 0.200 3 K C 0.308 176.901 176.600 -0.012 0.000 1.030 3 K CA -0.023 56.258 56.287 -0.011 0.000 1.097 3 K CB 0.432 32.928 32.500 -0.007 0.000 0.862 3 K HN 0.197 nan 8.250 nan 0.000 0.534 4 I N 2.541 123.099 120.570 -0.019 0.000 2.416 4 I HA 0.098 4.268 4.170 0.001 0.000 0.288 4 I C 0.800 176.913 176.117 -0.006 0.000 1.051 4 I CA -0.507 60.778 61.300 -0.025 0.000 1.375 4 I CB 0.711 38.682 38.000 -0.048 0.000 1.407 4 I HN 0.132 nan 8.210 nan 0.000 0.516 5 I N 5.775 126.342 120.570 -0.005 0.000 3.138 5 I HA 0.119 4.290 4.170 0.001 0.000 0.288 5 I C -0.408 175.751 176.117 0.070 0.000 1.148 5 I CA -0.056 61.257 61.300 0.022 0.000 1.315 5 I CB 0.915 38.910 38.000 -0.008 0.000 1.426 5 I HN 0.669 nan 8.210 nan 0.000 0.615 6 H N 4.875 123.940 119.070 -0.008 0.000 2.744 6 H HA 0.548 5.104 4.556 0.001 0.000 0.339 6 H C -1.661 173.690 175.328 0.038 0.000 1.004 6 H CA -0.693 55.370 56.048 0.024 0.000 1.257 6 H CB 1.145 30.928 29.762 0.036 0.000 1.552 6 H HN 0.531 nan 8.280 nan 0.000 0.522 7 L N 3.913 124.966 121.223 -0.283 0.000 2.334 7 L HA 0.617 4.958 4.340 0.001 0.000 0.270 7 L C 0.350 177.130 176.870 -0.151 0.000 1.018 7 L CA -0.761 54.004 54.840 -0.125 0.000 0.811 7 L CB 1.994 44.052 42.059 -0.002 0.000 1.271 7 L HN 0.816 nan 8.230 nan 0.000 0.443 8 T N -3.627 110.932 114.554 0.008 0.000 2.804 8 T HA 0.328 4.678 4.350 0.001 0.000 0.290 8 T C 0.348 175.097 174.700 0.082 0.000 1.099 8 T CA -0.731 61.386 62.100 0.029 0.000 1.011 8 T CB 1.741 70.645 68.868 0.060 0.000 1.291 8 T HN 0.629 nan 8.240 nan 0.000 0.523 9 E N 0.233 120.467 120.200 0.056 0.000 2.230 9 E HA -0.039 4.312 4.350 0.001 0.000 0.192 9 E C 1.021 177.684 176.600 0.104 0.000 0.987 9 E CA 0.975 57.413 56.400 0.065 0.000 0.841 9 E CB 0.053 29.765 29.700 0.019 0.000 0.783 9 E HN 0.772 nan 8.360 nan 0.000 0.481 10 D N 0.370 120.818 120.400 0.081 0.000 2.349 10 D HA -0.056 4.585 4.640 0.001 0.000 0.224 10 D C 1.492 177.840 176.300 0.078 0.000 1.029 10 D CA 0.523 54.566 54.000 0.073 0.000 0.879 10 D CB 0.339 41.170 40.800 0.051 0.000 0.906 10 D HN 0.105 nan 8.370 nan 0.000 0.528 11 S N -1.197 114.564 115.700 0.102 0.000 2.589 11 S HA 0.044 4.515 4.470 0.001 0.000 0.235 11 S C 1.480 176.130 174.600 0.082 0.000 1.051 11 S CA -0.562 57.684 58.200 0.076 0.000 0.978 11 S CB -0.661 62.578 63.200 0.064 0.000 0.929 11 S HN 0.070 nan 8.310 nan 0.000 0.523 12 F N 3.529 123.463 119.950 -0.026 0.000 2.091 12 F HA -0.113 4.415 4.527 0.001 0.000 0.299 12 F C 1.990 177.754 175.800 -0.061 0.000 1.103 12 F CA 2.252 60.219 58.000 -0.054 0.000 1.228 12 F CB -0.704 38.289 39.000 -0.011 0.000 0.984 12 F HN 0.342 nan 8.300 nan 0.000 0.477 13 D N -0.997 119.444 120.400 0.068 0.000 2.106 13 D HA -0.195 4.446 4.640 0.001 0.000 0.191 13 D C 2.111 178.346 176.300 -0.108 0.000 0.997 13 D CA 2.281 56.273 54.000 -0.015 0.000 0.834 13 D CB -0.380 40.456 40.800 0.061 0.000 0.956 13 D HN 0.303 nan 8.370 nan 0.000 0.448 14 T N -0.404 114.105 114.554 -0.075 0.000 2.812 14 T HA -0.083 4.268 4.350 0.001 0.000 0.264 14 T C 1.194 175.813 174.700 -0.134 0.000 1.042 14 T CA 1.142 63.194 62.100 -0.080 0.000 1.140 14 T CB -0.280 68.565 68.868 -0.039 0.000 0.870 14 T HN 0.127 nan 8.240 nan 0.000 0.445 15 D N 0.245 120.544 120.400 -0.169 0.000 2.310 15 D HA 0.009 4.650 4.640 0.001 0.000 0.212 15 D C 1.651 177.752 176.300 -0.331 0.000 0.965 15 D CA 0.622 54.500 54.000 -0.204 0.000 0.879 15 D CB 0.305 41.002 40.800 -0.172 0.000 0.921 15 D HN 0.280 nan 8.370 nan 0.000 0.510 16 V N -0.922 118.690 119.914 -0.504 0.000 3.359 16 V HA 0.053 4.174 4.120 0.001 0.000 0.204 16 V C 2.015 177.790 176.094 -0.532 0.000 1.410 16 V CA -0.095 61.779 62.300 -0.709 0.000 1.303 16 V CB 0.314 31.229 31.823 -1.514 0.000 1.198 16 V HN -0.009 nan 8.190 nan 0.000 0.531 17 L N 0.191 121.132 121.223 -0.469 0.000 2.395 17 L HA 0.107 4.447 4.340 0.001 0.000 0.218 17 L C 1.675 178.488 176.870 -0.096 0.000 1.130 17 L CA 1.184 55.909 54.840 -0.191 0.000 0.826 17 L CB -0.253 41.768 42.059 -0.064 0.000 0.941 17 L HN 0.272 nan 8.230 nan 0.000 0.451 18 K N 0.361 120.690 120.400 -0.120 0.000 2.437 18 K HA 0.312 4.632 4.320 0.001 0.000 0.205 18 K C 0.220 176.777 176.600 -0.072 0.000 1.026 18 K CA -0.254 55.991 56.287 -0.069 0.000 1.153 18 K CB 0.793 33.259 32.500 -0.056 0.000 0.863 18 K HN 0.084 nan 8.250 nan 0.000 0.502 19 A N 1.309 124.072 122.820 -0.094 0.000 2.306 19 A HA 0.279 4.600 4.320 0.001 0.000 0.314 19 A C -0.606 176.954 177.584 -0.040 0.000 1.164 19 A CA -0.659 51.332 52.037 -0.077 0.000 0.822 19 A CB 0.573 19.506 19.000 -0.112 0.000 1.130 19 A HN 0.058 nan 8.150 nan 0.000 0.496 20 D N 0.655 121.037 120.400 -0.029 0.000 2.341 20 D HA 0.521 5.162 4.640 0.001 0.000 0.245 20 D C 0.850 177.141 176.300 -0.015 0.000 1.106 20 D CA 1.720 55.711 54.000 -0.015 0.000 0.905 20 D CB 1.157 41.949 40.800 -0.013 0.000 1.202 20 D HN 1.211 nan 8.370 nan 0.000 0.426 21 G N -0.093 108.705 108.800 -0.004 0.000 2.756 21 G HA2 0.284 4.244 3.960 0.001 0.000 0.678 21 G HA3 0.284 4.244 3.960 0.001 0.000 0.678 21 G C -0.634 174.271 174.900 0.008 0.000 1.349 21 G CA -0.410 44.690 45.100 -0.001 0.000 0.847 21 G HN 0.702 nan 8.290 nan 0.000 0.548 22 A N -0.214 122.613 122.820 0.012 0.000 2.290 22 A HA 0.811 5.132 4.320 0.001 0.000 0.310 22 A C 0.223 177.822 177.584 0.025 0.000 1.202 22 A CA -0.300 51.752 52.037 0.024 0.000 0.837 22 A CB 0.478 19.486 19.000 0.012 0.000 1.139 22 A HN 1.230 nan 8.150 nan 0.000 0.509 23 I N 2.709 123.312 120.570 0.056 0.000 2.478 23 I HA 0.214 4.384 4.170 0.001 0.000 0.287 23 I C -1.122 175.063 176.117 0.112 0.000 1.042 23 I CA -0.699 60.627 61.300 0.042 0.000 1.067 23 I CB 1.957 39.939 38.000 -0.030 0.000 1.233 23 I HN 0.525 nan 8.210 nan 0.000 0.431 24 L N 8.284 129.547 121.223 0.067 0.000 2.261 24 L HA 0.393 4.733 4.340 0.001 0.000 0.289 24 L C -0.363 176.542 176.870 0.057 0.000 1.059 24 L CA -0.159 54.737 54.840 0.094 0.000 0.816 24 L CB 1.152 43.246 42.059 0.059 0.000 1.191 24 L HN 0.294 nan 8.230 nan 0.000 0.431 25 V N 4.394 124.371 119.914 0.106 0.000 2.488 25 V HA 0.186 4.307 4.120 0.001 0.000 0.277 25 V C -0.063 175.960 176.094 -0.119 0.000 1.046 25 V CA -0.516 61.746 62.300 -0.064 0.000 0.986 25 V CB 1.205 32.962 31.823 -0.109 0.000 0.989 25 V HN 0.705 nan 8.190 nan 0.000 0.475 26 D N 4.943 125.249 120.400 -0.158 0.000 2.485 26 D HA 0.262 4.903 4.640 0.001 0.000 0.221 26 D C -0.396 175.897 176.300 -0.012 0.000 1.112 26 D CA -0.442 53.522 54.000 -0.060 0.000 0.911 26 D CB 0.065 40.812 40.800 -0.087 0.000 1.019 26 D HN 0.252 nan 8.370 nan 0.000 0.516 27 F N 4.249 124.275 119.950 0.127 0.000 2.504 27 F HA 0.308 4.836 4.527 0.001 0.000 0.369 27 F C 0.614 176.517 175.800 0.171 0.000 1.082 27 F CA 0.024 58.102 58.000 0.130 0.000 1.216 27 F CB 0.435 39.471 39.000 0.059 0.000 1.108 27 F HN 0.289 nan 8.300 nan 0.000 0.554 28 W N 2.323 123.638 121.300 0.025 0.000 3.005 28 W HA 0.829 5.489 4.660 0.001 0.000 0.343 28 W C -2.143 174.236 176.519 -0.233 0.000 1.243 28 W CA -1.724 55.547 57.345 -0.123 0.000 1.186 28 W CB 1.249 30.642 29.460 -0.111 0.000 1.453 28 W HN 0.727 nan 8.180 nan 0.000 0.575 29 A N 0.978 123.430 122.820 -0.613 0.000 2.604 29 A HA 0.372 4.693 4.320 0.001 0.000 0.295 29 A C 0.392 177.571 177.584 -0.674 0.000 1.067 29 A CA -0.226 51.185 52.037 -1.043 0.000 0.683 29 A CB 1.855 20.046 19.000 -1.348 0.000 1.281 29 A HN 0.704 nan 8.150 nan 0.000 0.407 30 E N 0.943 120.854 120.200 -0.482 0.000 2.265 30 E HA -0.123 4.228 4.350 0.001 0.000 0.196 30 E C 1.058 177.679 176.600 0.035 0.000 0.996 30 E CA 1.880 58.257 56.400 -0.039 0.000 0.832 30 E CB 0.053 29.773 29.700 0.033 0.000 0.756 30 E HN 0.812 nan 8.360 nan 0.000 0.491 31 W N -0.620 120.694 121.300 0.023 0.000 3.345 31 W HA 0.204 4.865 4.660 0.001 0.000 0.282 31 W C 0.238 176.783 176.519 0.043 0.000 1.302 31 W CA -0.547 56.813 57.345 0.026 0.000 1.724 31 W CB -0.919 28.539 29.460 -0.003 0.000 1.104 31 W HN -0.007 nan 8.180 nan 0.000 0.694 32 C N 3.451 122.664 119.300 -0.145 0.000 2.184 32 C HA 0.574 5.035 4.460 0.001 0.000 0.328 32 C C 2.127 177.131 174.990 0.023 0.000 1.081 32 C CA 0.332 59.286 59.018 -0.106 0.000 1.533 32 C CB -0.536 26.932 27.740 -0.454 0.000 1.905 32 C HN 0.495 nan 8.230 nan 0.000 0.439 33 G N 6.374 115.231 108.800 0.095 0.000 2.599 33 G HA2 -0.184 3.777 3.960 0.001 0.000 0.219 33 G HA3 -0.184 3.777 3.960 0.001 0.000 0.219 33 G C -0.192 174.738 174.900 0.050 0.000 1.193 33 G CA 1.565 46.711 45.100 0.077 0.000 0.778 33 G HN 0.638 nan 8.290 nan 0.000 0.589 34 P HA -0.122 nan 4.420 nan 0.000 0.215 34 P C 1.978 179.289 177.300 0.017 0.000 1.157 34 P CA 1.584 64.700 63.100 0.027 0.000 0.868 34 P CB -0.495 31.222 31.700 0.029 0.000 0.788 35 C N 0.998 120.311 119.300 0.022 0.000 2.336 35 C HA -0.186 4.275 4.460 0.001 0.000 0.275 35 C C 2.782 177.782 174.990 0.016 0.000 1.175 35 C CA 1.340 60.382 59.018 0.039 0.000 1.771 35 C CB -1.756 26.035 27.740 0.085 0.000 2.030 35 C HN 0.323 nan 8.230 nan 0.000 0.442 36 K N -0.153 120.275 120.400 0.046 0.000 2.113 36 K HA -0.198 4.123 4.320 0.001 0.000 0.208 36 K C 2.090 178.680 176.600 -0.017 0.000 1.047 36 K CA 1.554 57.853 56.287 0.020 0.000 0.928 36 K CB -0.187 32.353 32.500 0.067 0.000 0.716 36 K HN 0.401 nan 8.250 nan 0.000 0.446 37 M N 0.310 119.908 119.600 -0.004 0.000 2.123 37 M HA -0.089 4.392 4.480 0.001 0.000 0.263 37 M C 2.319 178.603 176.300 -0.027 0.000 1.069 37 M CA 1.076 56.370 55.300 -0.010 0.000 1.133 37 M CB -0.693 31.909 32.600 0.003 0.000 1.356 37 M HN 0.193 nan 8.290 nan 0.000 0.415 38 I N 0.564 121.116 120.570 -0.031 0.000 2.361 38 I HA -0.242 3.929 4.170 0.001 0.000 0.251 38 I C 2.327 178.401 176.117 -0.072 0.000 1.133 38 I CA 1.011 62.285 61.300 -0.043 0.000 1.413 38 I CB -0.143 37.836 38.000 -0.036 0.000 1.073 38 I HN 0.218 nan 8.210 nan 0.000 0.424 39 A N 2.066 124.822 122.820 -0.106 0.000 1.915 39 A HA -0.218 4.103 4.320 0.001 0.000 0.220 39 A C -0.021 177.489 177.584 -0.123 0.000 1.198 39 A CA 2.435 54.373 52.037 -0.164 0.000 0.647 39 A CB -2.257 16.597 19.000 -0.244 0.000 0.825 39 A HN 0.435 nan 8.150 nan 0.000 0.456 40 P HA -0.047 nan 4.420 nan 0.000 0.225 40 P C 1.491 178.762 177.300 -0.049 0.000 1.156 40 P CA 0.781 63.843 63.100 -0.063 0.000 0.787 40 P CB -0.119 31.554 31.700 -0.045 0.000 0.802 41 I N -0.054 120.488 120.570 -0.047 0.000 2.142 41 I HA -0.234 3.937 4.170 0.001 0.000 0.240 41 I C 2.510 178.602 176.117 -0.041 0.000 1.078 41 I CA 1.282 62.562 61.300 -0.034 0.000 1.343 41 I CB -0.761 37.221 38.000 -0.030 0.000 1.046 41 I HN -0.190 nan 8.210 nan 0.000 0.405 42 L N 0.164 121.351 121.223 -0.059 0.000 2.189 42 L HA -0.282 4.059 4.340 0.001 0.000 0.214 42 L C 2.038 178.873 176.870 -0.058 0.000 1.097 42 L CA 1.070 55.869 54.840 -0.068 0.000 0.764 42 L CB -0.911 41.094 42.059 -0.091 0.000 0.900 42 L HN 0.305 nan 8.230 nan 0.000 0.436 43 D N 0.256 120.621 120.400 -0.057 0.000 2.084 43 D HA -0.191 4.450 4.640 0.001 0.000 0.194 43 D C 2.174 178.464 176.300 -0.017 0.000 0.990 43 D CA 1.298 55.273 54.000 -0.042 0.000 0.826 43 D CB -0.015 40.758 40.800 -0.044 0.000 0.971 43 D HN 0.393 nan 8.370 nan 0.000 0.453 44 E N -0.294 119.900 120.200 -0.010 0.000 2.106 44 E HA -0.118 4.232 4.350 0.001 0.000 0.192 44 E C 2.047 178.671 176.600 0.040 0.000 0.984 44 E CA 0.317 56.726 56.400 0.014 0.000 0.806 44 E CB 0.150 29.859 29.700 0.014 0.000 0.750 44 E HN 0.171 nan 8.360 nan 0.000 0.458 45 I N 0.763 121.340 120.570 0.012 0.000 2.439 45 I HA -0.160 4.010 4.170 0.001 0.000 0.251 45 I C 2.360 178.499 176.117 0.035 0.000 1.139 45 I CA 0.851 62.149 61.300 -0.002 0.000 1.438 45 I CB -1.415 36.505 38.000 -0.133 0.000 1.085 45 I HN 0.020 nan 8.210 nan 0.000 0.427 46 A N 0.487 123.313 122.820 0.010 0.000 1.858 46 A HA -0.222 4.098 4.320 0.001 0.000 0.216 46 A C 2.090 179.707 177.584 0.055 0.000 1.190 46 A CA 1.954 54.003 52.037 0.020 0.000 0.617 46 A CB -0.676 18.319 19.000 -0.009 0.000 0.827 46 A HN 0.392 nan 8.150 nan 0.000 0.443 47 D N -0.930 119.498 120.400 0.047 0.000 2.183 47 D HA -0.094 4.547 4.640 0.001 0.000 0.203 47 D C 1.917 178.256 176.300 0.065 0.000 0.969 47 D CA 1.267 55.293 54.000 0.043 0.000 0.842 47 D CB -0.074 40.740 40.800 0.024 0.000 0.957 47 D HN 0.633 nan 8.370 nan 0.000 0.484 48 E N -0.018 120.252 120.200 0.116 0.000 2.028 48 E HA -0.129 4.222 4.350 0.001 0.000 0.191 48 E C 0.796 177.465 176.600 0.114 0.000 0.988 48 E CA 0.754 57.231 56.400 0.129 0.000 0.799 48 E CB -0.026 29.798 29.700 0.208 0.000 0.755 48 E HN 0.391 nan 8.360 nan 0.000 0.447 49 Y N 1.277 121.570 120.300 -0.013 0.000 2.775 49 Y HA 0.100 4.650 4.550 0.001 0.000 0.349 49 Y C 0.645 176.535 175.900 -0.017 0.000 1.094 49 Y CA -0.776 57.314 58.100 -0.016 0.000 1.467 49 Y CB -0.019 38.431 38.460 -0.017 0.000 1.272 49 Y HN 0.048 nan 8.280 nan 0.000 0.515 50 Q N 0.099 119.954 119.800 0.092 0.000 2.432 50 Q HA 0.199 4.540 4.340 0.001 0.000 0.264 50 Q C 1.439 177.455 176.000 0.027 0.000 1.035 50 Q CA 1.216 57.048 55.803 0.048 0.000 0.908 50 Q CB 0.594 29.346 28.738 0.023 0.000 1.280 50 Q HN 0.725 nan 8.270 nan 0.000 0.455 51 G N 2.783 111.594 108.800 0.019 0.000 2.257 51 G HA2 -0.390 3.571 3.960 0.001 0.000 0.267 51 G HA3 -0.390 3.571 3.960 0.001 0.000 0.267 51 G C 0.649 175.555 174.900 0.011 0.000 0.984 51 G CA 1.100 46.204 45.100 0.007 0.000 0.626 51 G HN 0.756 nan 8.290 nan 0.000 0.540 52 K N -1.233 119.184 120.400 0.029 0.000 2.412 52 K HA 0.705 5.026 4.320 0.001 0.000 0.202 52 K C 0.389 177.024 176.600 0.059 0.000 1.102 52 K CA 0.177 56.485 56.287 0.035 0.000 1.027 52 K CB 0.750 33.266 32.500 0.026 0.000 0.931 52 K HN 0.788 nan 8.250 nan 0.000 0.557 53 L N 0.839 122.105 121.223 0.071 0.000 2.505 53 L HA 0.445 4.786 4.340 0.001 0.000 0.259 53 L C -1.948 174.941 176.870 0.032 0.000 0.952 53 L CA -0.119 54.753 54.840 0.053 0.000 0.840 53 L CB 2.573 44.673 42.059 0.069 0.000 1.358 53 L HN 0.126 nan 8.230 nan 0.000 0.409 54 T N 2.972 117.530 114.554 0.008 0.000 2.797 54 T HA 0.571 4.921 4.350 0.001 0.000 0.279 54 T C -0.672 174.018 174.700 -0.017 0.000 0.991 54 T CA -0.491 61.605 62.100 -0.007 0.000 0.979 54 T CB 1.654 70.510 68.868 -0.020 0.000 0.943 54 T HN 0.346 nan 8.240 nan 0.000 0.444 55 V N 2.899 122.798 119.914 -0.024 0.000 2.408 55 V HA 0.611 4.731 4.120 0.001 0.000 0.267 55 V C 0.557 176.621 176.094 -0.049 0.000 1.047 55 V CA -0.686 61.591 62.300 -0.038 0.000 0.937 55 V CB 0.307 32.101 31.823 -0.049 0.000 0.999 55 V HN 1.102 nan 8.190 nan 0.000 0.472 56 A N 5.909 128.693 122.820 -0.059 0.000 2.306 56 A HA 0.799 5.120 4.320 0.001 0.000 0.330 56 A C -0.153 177.373 177.584 -0.098 0.000 1.146 56 A CA -0.802 51.191 52.037 -0.074 0.000 0.827 56 A CB 1.055 20.001 19.000 -0.091 0.000 1.178 56 A HN 0.756 nan 8.150 nan 0.000 0.490 57 K N 0.505 120.852 120.400 -0.088 0.000 2.324 57 K HA 0.564 4.884 4.320 0.001 0.000 0.253 57 K C -1.871 174.715 176.600 -0.023 0.000 0.932 57 K CA -0.560 55.684 56.287 -0.072 0.000 0.799 57 K CB 2.225 34.643 32.500 -0.136 0.000 1.154 57 K HN 0.495 nan 8.250 nan 0.000 0.425 58 L N 3.018 124.268 121.223 0.045 0.000 2.343 58 L HA 0.327 4.667 4.340 0.001 0.000 0.278 58 L C -0.776 176.134 176.870 0.066 0.000 0.996 58 L CA -0.459 54.377 54.840 -0.006 0.000 0.831 58 L CB 1.310 43.262 42.059 -0.179 0.000 1.232 58 L HN 0.521 nan 8.230 nan 0.000 0.413 59 N N 4.754 123.364 118.700 -0.150 0.000 2.411 59 N HA 0.123 4.864 4.740 0.001 0.000 0.259 59 N C 1.046 176.354 175.510 -0.337 0.000 1.103 59 N CA -0.116 52.542 53.050 -0.652 0.000 0.954 59 N CB 1.048 39.129 38.487 -0.677 0.000 1.085 59 N HN 0.807 nan 8.380 nan 0.000 0.485 60 I N 0.492 120.882 120.570 -0.301 0.000 2.928 60 I HA 0.009 4.180 4.170 0.001 0.000 0.266 60 I C 0.836 176.917 176.117 -0.060 0.000 1.234 60 I CA 0.520 61.764 61.300 -0.094 0.000 1.483 60 I CB 0.094 38.088 38.000 -0.009 0.000 1.097 60 I HN 0.204 nan 8.210 nan 0.000 0.455 61 D N 1.937 122.274 120.400 -0.104 0.000 2.075 61 D HA -0.176 4.465 4.640 0.001 0.000 0.196 61 D C 2.222 178.498 176.300 -0.039 0.000 0.985 61 D CA 1.567 55.556 54.000 -0.018 0.000 0.834 61 D CB -0.503 40.292 40.800 -0.007 0.000 0.987 61 D HN 0.562 nan 8.370 nan 0.000 0.452 62 Q N 0.203 119.954 119.800 -0.082 0.000 2.234 62 Q HA -0.058 4.282 4.340 0.001 0.000 0.206 62 Q C 0.069 176.053 176.000 -0.026 0.000 0.980 62 Q CA 0.747 56.523 55.803 -0.044 0.000 0.869 62 Q CB -0.006 28.707 28.738 -0.043 0.000 0.912 62 Q HN 0.190 nan 8.270 nan 0.000 0.436 63 N N 0.196 118.872 118.700 -0.040 0.000 2.750 63 N HA 0.138 4.879 4.740 0.001 0.000 0.253 63 N C -2.259 173.243 175.510 -0.012 0.000 1.408 63 N CA -0.951 52.086 53.050 -0.023 0.000 0.780 63 N CB 1.527 39.994 38.487 -0.032 0.000 1.191 63 N HN 0.062 nan 8.380 nan 0.000 0.511 64 P HA 0.069 nan 4.420 nan 0.000 0.234 64 P C 1.272 178.566 177.300 -0.011 0.000 1.175 64 P CA 0.541 63.640 63.100 -0.002 0.000 0.801 64 P CB 0.511 32.212 31.700 0.001 0.000 0.891 65 G N -0.098 108.692 108.800 -0.017 0.000 2.572 65 G HA2 -0.102 3.858 3.960 0.001 0.000 0.216 65 G HA3 -0.102 3.858 3.960 0.001 0.000 0.216 65 G C 1.170 176.041 174.900 -0.048 0.000 1.133 65 G CA 0.925 46.008 45.100 -0.029 0.000 0.791 65 G HN 0.204 nan 8.290 nan 0.000 0.538 66 T N 1.857 116.382 114.554 -0.049 0.000 2.612 66 T HA 0.127 4.478 4.350 0.001 0.000 0.251 66 T C 2.844 177.535 174.700 -0.015 0.000 1.090 66 T CA 1.288 63.344 62.100 -0.073 0.000 1.198 66 T CB -0.811 67.954 68.868 -0.171 0.000 0.878 66 T HN 0.275 nan 8.240 nan 0.000 0.401 67 A N 3.116 125.935 122.820 -0.001 0.000 1.909 67 A HA -0.172 4.149 4.320 0.001 0.000 0.221 67 A C 0.366 177.882 177.584 -0.113 0.000 1.223 67 A CA 2.222 54.155 52.037 -0.174 0.000 0.658 67 A CB -2.000 16.777 19.000 -0.371 0.000 0.831 67 A HN 0.446 nan 8.150 nan 0.000 0.462 68 P HA -0.248 nan 4.420 nan 0.000 0.218 68 P C 1.636 178.865 177.300 -0.119 0.000 1.154 68 P CA 2.927 65.973 63.100 -0.090 0.000 0.872 68 P CB -0.380 31.278 31.700 -0.071 0.000 0.790 69 K N -0.753 119.538 120.400 -0.181 0.000 2.152 69 K HA -0.181 4.140 4.320 0.001 0.000 0.206 69 K C 1.704 178.002 176.600 -0.503 0.000 1.048 69 K CA 1.645 57.728 56.287 -0.339 0.000 0.933 69 K CB -1.992 30.249 32.500 -0.432 0.000 0.721 69 K HN 0.300 nan 8.250 nan 0.000 0.447 70 Y N 0.177 120.468 120.300 -0.016 0.000 2.583 70 Y HA 0.384 4.935 4.550 0.001 0.000 0.294 70 Y C 1.693 177.560 175.900 -0.055 0.000 1.170 70 Y CA -0.603 57.497 58.100 0.001 0.000 1.265 70 Y CB -0.298 38.196 38.460 0.057 0.000 1.119 70 Y HN 0.359 nan 8.280 nan 0.000 0.522 71 G N 1.237 110.033 108.800 -0.007 0.000 2.321 71 G HA2 -0.321 3.640 3.960 0.001 0.000 0.287 71 G HA3 -0.321 3.640 3.960 0.001 0.000 0.287 71 G C 0.148 175.020 174.900 -0.045 0.000 1.018 71 G CA 0.131 45.215 45.100 -0.026 0.000 0.855 71 G HN 0.441 nan 8.290 nan 0.000 0.507 72 I N -0.057 120.460 120.570 -0.089 0.000 2.371 72 I HA 0.189 4.360 4.170 0.001 0.000 0.290 72 I C 1.485 177.525 176.117 -0.129 0.000 1.028 72 I CA -0.480 60.720 61.300 -0.167 0.000 1.345 72 I CB 1.071 38.829 38.000 -0.404 0.000 1.407 72 I HN 0.061 nan 8.210 nan 0.000 0.501 73 R N 3.632 124.079 120.500 -0.088 0.000 2.476 73 R HA 0.421 4.762 4.340 0.001 0.000 0.276 73 R C 0.348 176.636 176.300 -0.019 0.000 0.941 73 R CA 0.004 56.076 56.100 -0.048 0.000 1.088 73 R CB 0.796 31.076 30.300 -0.032 0.000 1.216 73 R HN 0.937 nan 8.270 nan 0.000 0.533 74 G N 0.327 109.112 108.800 -0.026 0.000 2.579 74 G HA2 0.579 4.539 3.960 0.001 0.000 0.292 74 G HA3 0.579 4.539 3.960 0.001 0.000 0.292 74 G C -1.165 173.745 174.900 0.016 0.000 1.484 74 G CA -0.728 44.387 45.100 0.025 0.000 0.813 74 G HN 0.251 nan 8.290 nan 0.000 0.515 75 I N -1.488 119.115 120.570 0.054 0.000 2.934 75 I HA 0.764 4.934 4.170 0.001 0.000 0.306 75 I C -2.302 173.834 176.117 0.032 0.000 1.110 75 I CA -2.794 58.524 61.300 0.029 0.000 1.019 75 I CB 2.404 40.397 38.000 -0.011 0.000 1.227 75 I HN 0.309 nan 8.210 nan 0.000 0.434 76 P HA 0.140 nan 4.420 nan 0.000 0.266 76 P C -0.704 176.626 177.300 0.051 0.000 1.195 76 P CA 0.284 63.412 63.100 0.048 0.000 0.768 76 P CB 0.557 32.276 31.700 0.032 0.000 0.838 77 T N 3.031 117.651 114.554 0.109 0.000 2.921 77 T HA 0.490 4.840 4.350 0.001 0.000 0.297 77 T C -0.141 174.706 174.700 0.244 0.000 1.013 77 T CA -0.549 61.617 62.100 0.111 0.000 0.990 77 T CB 0.886 69.773 68.868 0.031 0.000 1.023 77 T HN 0.185 nan 8.240 nan 0.000 0.447 78 L N 3.177 124.478 121.223 0.131 0.000 2.325 78 L HA 0.758 5.099 4.340 0.001 0.000 0.278 78 L C -1.025 175.933 176.870 0.146 0.000 1.023 78 L CA -1.185 53.740 54.840 0.141 0.000 0.811 78 L CB 1.487 43.564 42.059 0.031 0.000 1.249 78 L HN 0.332 nan 8.230 nan 0.000 0.431 79 L N 3.477 124.836 121.223 0.227 0.000 2.410 79 L HA 0.549 4.890 4.340 0.001 0.000 0.270 79 L C -1.125 175.814 176.870 0.114 0.000 0.983 79 L CA -0.454 54.478 54.840 0.154 0.000 0.822 79 L CB 1.929 44.158 42.059 0.284 0.000 1.285 79 L HN 0.427 nan 8.230 nan 0.000 0.409 80 L N 5.022 126.264 121.223 0.033 0.000 2.272 80 L HA 0.603 4.943 4.340 0.001 0.000 0.289 80 L C -1.417 175.353 176.870 -0.166 0.000 1.032 80 L CA 0.346 55.221 54.840 0.060 0.000 0.810 80 L CB 0.645 42.794 42.059 0.150 0.000 1.205 80 L HN 0.446 nan 8.230 nan 0.000 0.422 81 F N 4.654 124.610 119.950 0.009 0.000 2.444 81 F HA 0.541 5.069 4.527 0.001 0.000 0.342 81 F C 0.228 176.012 175.800 -0.028 0.000 1.121 81 F CA -0.541 57.447 58.000 -0.019 0.000 0.997 81 F CB 1.518 40.480 39.000 -0.063 0.000 1.130 81 F HN 0.289 nan 8.300 nan 0.000 0.454 82 K N 2.103 122.581 120.400 0.130 0.000 2.376 82 K HA 0.242 4.562 4.320 0.001 0.000 0.257 82 K C -0.234 176.414 176.600 0.079 0.000 0.939 82 K CA -0.821 55.511 56.287 0.074 0.000 0.809 82 K CB 1.510 34.026 32.500 0.027 0.000 1.121 82 K HN 0.599 nan 8.250 nan 0.000 0.425 83 N N 1.467 120.199 118.700 0.054 0.000 2.725 83 N HA -0.203 4.538 4.740 0.001 0.000 0.249 83 N C 0.399 175.943 175.510 0.057 0.000 1.103 83 N CA 1.519 54.593 53.050 0.039 0.000 0.707 83 N CB -1.062 37.444 38.487 0.032 0.000 1.043 83 N HN 1.083 nan 8.380 nan 0.000 0.553 84 G N -1.494 107.353 108.800 0.077 0.000 2.143 84 G HA2 -0.290 3.671 3.960 0.001 0.000 0.249 84 G HA3 -0.290 3.671 3.960 0.001 0.000 0.249 84 G C -0.265 174.763 174.900 0.214 0.000 0.981 84 G CA 0.622 45.769 45.100 0.078 0.000 0.665 84 G HN 0.612 nan 8.290 nan 0.000 0.528 85 E N -0.867 119.488 120.200 0.258 0.000 2.288 85 E HA 0.528 4.879 4.350 0.001 0.000 0.268 85 E C 0.071 176.750 176.600 0.131 0.000 0.885 85 E CA -1.124 55.418 56.400 0.236 0.000 0.767 85 E CB 2.597 32.372 29.700 0.125 0.000 1.220 85 E HN 0.109 nan 8.360 nan 0.000 0.427 86 V N 2.645 122.535 119.914 -0.039 0.000 2.475 86 V HA -0.037 4.084 4.120 0.001 0.000 0.292 86 V C 0.959 176.955 176.094 -0.162 0.000 1.003 86 V CA 0.957 63.032 62.300 -0.375 0.000 1.120 86 V CB 0.387 32.048 31.823 -0.270 0.000 0.937 86 V HN 0.944 nan 8.190 nan 0.000 0.476 87 A N 4.360 127.080 122.820 -0.166 0.000 1.984 87 A HA 0.646 4.966 4.320 0.001 0.000 0.214 87 A C 1.078 178.645 177.584 -0.028 0.000 1.173 87 A CA 1.013 53.014 52.037 -0.061 0.000 0.673 87 A CB 0.138 19.110 19.000 -0.046 0.000 0.830 87 A HN 1.186 nan 8.150 nan 0.000 0.453 88 A N -2.147 120.668 122.820 -0.009 0.000 2.587 88 A HA 0.582 4.903 4.320 0.001 0.000 0.293 88 A C -0.055 177.559 177.584 0.051 0.000 1.087 88 A CA -0.317 51.764 52.037 0.072 0.000 0.692 88 A CB -0.113 19.020 19.000 0.220 0.000 1.291 88 A HN 0.080 nan 8.150 nan 0.000 0.407 89 T N 2.517 117.102 114.554 0.051 0.000 2.923 89 T HA 0.109 4.459 4.350 0.001 0.000 0.309 89 T C 0.696 175.383 174.700 -0.021 0.000 1.059 89 T CA 0.879 62.985 62.100 0.009 0.000 1.133 89 T CB -0.081 68.790 68.868 0.006 0.000 1.053 89 T HN 0.713 nan 8.240 nan 0.000 0.530 90 K N 2.677 123.051 120.400 -0.044 0.000 2.485 90 K HA 0.258 4.578 4.320 0.001 0.000 0.277 90 K C -0.002 176.523 176.600 -0.125 0.000 0.990 90 K CA -0.624 55.625 56.287 -0.063 0.000 0.994 90 K CB 0.347 32.820 32.500 -0.045 0.000 0.906 90 K HN 0.387 nan 8.250 nan 0.000 0.488 91 V N -0.428 119.377 119.914 -0.183 0.000 3.103 91 V HA 0.739 4.860 4.120 0.001 0.000 0.318 91 V C 0.454 176.462 176.094 -0.143 0.000 1.114 91 V CA -0.264 61.887 62.300 -0.250 0.000 1.020 91 V CB 1.375 32.868 31.823 -0.550 0.000 1.085 91 V HN 0.942 nan 8.190 nan 0.000 0.446 92 G N -0.093 108.630 108.800 -0.129 0.000 3.022 92 G HA2 0.595 4.556 3.960 0.001 0.000 0.157 92 G HA3 0.595 4.556 3.960 0.001 0.000 0.157 92 G C 0.156 175.018 174.900 -0.063 0.000 1.468 92 G CA -0.303 44.756 45.100 -0.069 0.000 1.058 92 G HN 1.675 nan 8.290 nan 0.000 0.581 93 A N 0.174 122.969 122.820 -0.042 0.000 3.095 93 A HA 0.605 4.926 4.320 0.001 0.000 0.301 93 A C 0.429 177.990 177.584 -0.038 0.000 1.432 93 A CA -0.434 51.584 52.037 -0.032 0.000 1.140 93 A CB -0.844 18.149 19.000 -0.012 0.000 1.174 93 A HN 0.401 nan 8.150 nan 0.000 0.546 94 L N 1.053 122.242 121.223 -0.057 0.000 2.473 94 L HA 0.166 4.506 4.340 0.001 0.000 0.265 94 L C 1.335 178.191 176.870 -0.024 0.000 1.243 94 L CA -0.131 54.681 54.840 -0.048 0.000 0.822 94 L CB 0.358 42.377 42.059 -0.066 0.000 1.101 94 L HN 0.703 nan 8.230 nan 0.000 0.507 95 S N -0.263 115.430 115.700 -0.012 0.000 2.669 95 S HA 0.175 4.646 4.470 0.001 0.000 0.270 95 S C 0.788 175.390 174.600 0.002 0.000 1.225 95 S CA -0.734 57.464 58.200 -0.004 0.000 0.991 95 S CB 1.559 64.760 63.200 0.002 0.000 0.987 95 S HN 0.689 nan 8.310 nan 0.000 0.552 96 K N 0.992 121.395 120.400 0.005 0.000 2.034 96 K HA -0.161 4.159 4.320 0.001 0.000 0.214 96 K C 2.088 178.704 176.600 0.027 0.000 1.051 96 K CA 1.864 58.158 56.287 0.012 0.000 0.931 96 K CB -1.417 31.093 32.500 0.017 0.000 0.715 96 K HN 0.825 nan 8.250 nan 0.000 0.446 97 G N 0.837 109.654 108.800 0.028 0.000 2.586 97 G HA2 -0.344 3.616 3.960 0.001 0.000 0.218 97 G HA3 -0.344 3.616 3.960 0.001 0.000 0.218 97 G C 1.358 176.286 174.900 0.046 0.000 1.216 97 G CA 1.351 46.473 45.100 0.037 0.000 0.786 97 G HN 0.534 nan 8.290 nan 0.000 0.583 98 Q N -0.581 119.241 119.800 0.037 0.000 2.230 98 Q HA 0.106 4.447 4.340 0.001 0.000 0.202 98 Q C 2.472 178.519 176.000 0.079 0.000 0.963 98 Q CA 0.406 56.239 55.803 0.049 0.000 0.866 98 Q CB -0.199 28.553 28.738 0.022 0.000 0.931 98 Q HN 0.342 nan 8.270 nan 0.000 0.452 99 L N 1.295 122.551 121.223 0.055 0.000 2.046 99 L HA -0.191 4.150 4.340 0.001 0.000 0.208 99 L C 1.888 178.801 176.870 0.070 0.000 1.077 99 L CA 1.822 56.707 54.840 0.075 0.000 0.747 99 L CB -0.485 41.579 42.059 0.007 0.000 0.896 99 L HN 0.043 nan 8.230 nan 0.000 0.432 100 K N -0.007 120.427 120.400 0.057 0.000 2.020 100 K HA -0.230 4.091 4.320 0.001 0.000 0.212 100 K C 1.937 178.613 176.600 0.128 0.000 1.050 100 K CA 1.952 58.309 56.287 0.117 0.000 0.929 100 K CB -0.447 32.140 32.500 0.144 0.000 0.714 100 K HN 0.512 nan 8.250 nan 0.000 0.443 101 E N 0.029 120.297 120.200 0.113 0.000 2.012 101 E HA -0.209 4.141 4.350 0.001 0.000 0.197 101 E C 1.926 178.599 176.600 0.121 0.000 1.007 101 E CA 1.432 57.896 56.400 0.107 0.000 0.816 101 E CB -0.399 29.358 29.700 0.095 0.000 0.762 101 E HN 0.239 nan 8.360 nan 0.000 0.451 102 F N 1.761 121.712 119.950 0.002 0.000 2.087 102 F HA -0.271 4.257 4.527 0.001 0.000 0.299 102 F C 1.916 177.712 175.800 -0.007 0.000 1.100 102 F CA 1.623 59.617 58.000 -0.009 0.000 1.226 102 F CB -0.373 38.611 39.000 -0.027 0.000 0.983 102 F HN -0.069 nan 8.300 nan 0.000 0.479 103 L N -0.192 120.857 121.223 -0.290 0.000 2.027 103 L HA -0.193 4.148 4.340 0.001 0.000 0.206 103 L C 2.294 179.086 176.870 -0.131 0.000 1.074 103 L CA 1.444 56.052 54.840 -0.387 0.000 0.745 103 L CB -0.959 40.903 42.059 -0.329 0.000 0.898 103 L HN 0.066 nan 8.230 nan 0.000 0.433 104 D N 0.551 120.970 120.400 0.033 0.000 2.116 104 D HA -0.199 4.442 4.640 0.001 0.000 0.193 104 D C 2.202 178.491 176.300 -0.017 0.000 0.998 104 D CA 1.652 55.686 54.000 0.057 0.000 0.836 104 D CB -0.110 40.737 40.800 0.079 0.000 0.951 104 D HN 0.310 nan 8.370 nan 0.000 0.449 105 A N 0.132 122.927 122.820 -0.043 0.000 2.125 105 A HA -0.144 4.177 4.320 0.001 0.000 0.219 105 A C 1.925 179.451 177.584 -0.098 0.000 1.156 105 A CA 1.246 53.255 52.037 -0.047 0.000 0.671 105 A CB -0.115 18.881 19.000 -0.008 0.000 0.794 105 A HN 0.162 nan 8.150 nan 0.000 0.459 106 N N -1.073 117.512 118.700 -0.191 0.000 2.516 106 N HA 0.197 4.938 4.740 0.001 0.000 0.197 106 N C 0.006 175.427 175.510 -0.148 0.000 1.064 106 N CA 0.034 52.952 53.050 -0.220 0.000 0.866 106 N CB 0.223 38.441 38.487 -0.447 0.000 1.255 106 N HN 0.336 nan 8.380 nan 0.000 0.447 107 L N 2.260 123.410 121.223 -0.123 0.000 2.367 107 L HA 0.386 4.727 4.340 0.001 0.000 0.275 107 L C 0.956 177.808 176.870 -0.031 0.000 1.129 107 L CA -0.295 54.514 54.840 -0.052 0.000 0.839 107 L CB 0.600 42.661 42.059 0.003 0.000 1.133 107 L HN 0.121 nan 8.230 nan 0.000 0.453 108 A N 0.000 122.805 122.820 -0.024 0.000 2.254 108 A HA 0.000 4.321 4.320 0.001 0.000 0.244 108 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 108 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486