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 1n0y_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEQLTEEQIA EFKEAFALFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLS LMARKMKEQD SEEELIE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 E N 1.334 121.536 120.200 0.003 0.000 2.238 2 E HA 0.411 4.788 4.350 0.044 0.000 0.267 2 E C -0.624 175.981 176.600 0.008 0.000 0.887 2 E CA -0.492 55.911 56.400 0.005 0.000 0.769 2 E CB 1.480 31.183 29.700 0.005 0.000 1.187 2 E HN 0.690 nan 8.360 nan 0.000 0.416 3 Q N 1.392 121.197 119.800 0.007 0.000 2.368 3 Q HA 0.398 4.764 4.340 0.044 0.000 0.237 3 Q C 0.077 176.091 176.000 0.023 0.000 0.987 3 Q CA -0.639 55.171 55.803 0.011 0.000 0.896 3 Q CB 0.649 29.390 28.738 0.004 0.000 1.241 3 Q HN 0.400 nan 8.270 nan 0.000 0.485 4 L N 2.407 123.654 121.223 0.039 0.000 2.615 4 L HA -0.006 4.360 4.340 0.044 0.000 0.284 4 L C 0.782 177.676 176.870 0.040 0.000 1.237 4 L CA 0.196 55.075 54.840 0.064 0.000 0.905 4 L CB -0.298 41.833 42.059 0.119 0.000 1.149 4 L HN 0.861 nan 8.230 nan 0.000 0.499 5 T N -1.562 113.005 114.554 0.022 0.000 2.881 5 T HA 0.125 4.502 4.350 0.044 0.000 0.278 5 T C 0.896 175.608 174.700 0.021 0.000 0.982 5 T CA -0.739 61.369 62.100 0.013 0.000 0.989 5 T CB 1.701 70.567 68.868 -0.004 0.000 1.058 5 T HN 0.717 nan 8.240 nan 0.000 0.529 6 E N 0.378 120.591 120.200 0.022 0.000 2.085 6 E HA -0.223 4.153 4.350 0.044 0.000 0.194 6 E C 1.830 178.444 176.600 0.023 0.000 0.994 6 E CA 1.632 58.052 56.400 0.033 0.000 0.801 6 E CB -0.061 29.655 29.700 0.025 0.000 0.743 6 E HN 0.829 nan 8.360 nan 0.000 0.453 7 E N 0.021 120.219 120.200 -0.003 0.000 2.150 7 E HA -0.195 4.182 4.350 0.044 0.000 0.193 7 E C 2.254 178.814 176.600 -0.066 0.000 0.985 7 E CA 0.885 57.272 56.400 -0.023 0.000 0.814 7 E CB -0.018 29.665 29.700 -0.028 0.000 0.752 7 E HN 0.378 nan 8.360 nan 0.000 0.466 8 Q N 0.389 120.130 119.800 -0.099 0.000 2.079 8 Q HA -0.096 4.270 4.340 0.044 0.000 0.200 8 Q C 2.290 178.138 176.000 -0.254 0.000 0.974 8 Q CA 0.912 56.557 55.803 -0.264 0.000 0.840 8 Q CB -0.020 28.584 28.738 -0.224 0.000 0.898 8 Q HN 0.343 nan 8.270 nan 0.000 0.430 9 I N 0.696 121.284 120.570 0.030 0.000 2.286 9 I HA -0.265 3.931 4.170 0.044 0.000 0.248 9 I C 2.403 178.697 176.117 0.295 0.000 1.115 9 I CA 0.892 62.351 61.300 0.266 0.000 1.392 9 I CB -0.385 37.761 38.000 0.242 0.000 1.065 9 I HN 0.155 nan 8.210 nan 0.000 0.418 10 A N 0.382 123.279 122.820 0.128 0.000 1.902 10 A HA -0.183 4.163 4.320 0.044 0.000 0.217 10 A C 2.227 179.869 177.584 0.096 0.000 1.181 10 A CA 1.418 53.511 52.037 0.093 0.000 0.623 10 A CB -0.369 18.653 19.000 0.037 0.000 0.818 10 A HN 0.313 nan 8.150 nan 0.000 0.443 11 E N -0.487 119.726 120.200 0.022 0.000 2.106 11 E HA -0.112 4.264 4.350 0.044 0.000 0.192 11 E C 1.720 178.436 176.600 0.194 0.000 0.984 11 E CA 0.828 57.236 56.400 0.014 0.000 0.806 11 E CB -0.447 29.167 29.700 -0.144 0.000 0.750 11 E HN 0.812 nan 8.360 nan 0.000 0.458 12 F N 0.811 120.936 119.950 0.291 0.000 2.293 12 F HA -0.148 4.403 4.527 0.039 0.000 0.300 12 F C 2.435 178.584 175.800 0.581 0.000 1.086 12 F CA 0.432 58.722 58.000 0.484 0.000 1.375 12 F CB 0.138 39.418 39.000 0.466 0.000 1.045 12 F HN -0.033 nan 8.300 nan 0.000 0.516 13 K N 1.089 121.807 120.400 0.530 0.000 2.155 13 K HA -0.128 4.219 4.320 0.044 0.000 0.203 13 K C 1.550 178.225 176.600 0.125 0.000 1.052 13 K CA 1.295 57.610 56.287 0.047 0.000 0.948 13 K CB -0.202 32.137 32.500 -0.268 0.000 0.728 13 K HN 0.250 nan 8.250 nan 0.000 0.448 14 E N -0.416 119.887 120.200 0.173 0.000 2.072 14 E HA -0.122 4.255 4.350 0.044 0.000 0.191 14 E C 1.947 178.665 176.600 0.197 0.000 0.985 14 E CA 0.994 57.477 56.400 0.138 0.000 0.801 14 E CB -0.167 29.601 29.700 0.113 0.000 0.750 14 E HN 0.386 nan 8.360 nan 0.000 0.452 15 A N 1.204 124.214 122.820 0.316 0.000 1.902 15 A HA -0.184 4.162 4.320 0.044 0.000 0.217 15 A C 1.984 179.759 177.584 0.318 0.000 1.181 15 A CA 1.027 53.297 52.037 0.389 0.000 0.623 15 A CB -0.751 18.608 19.000 0.599 0.000 0.818 15 A HN 0.304 nan 8.150 nan 0.000 0.443 16 F N 1.075 120.999 119.950 -0.043 0.000 2.126 16 F HA -0.128 4.386 4.527 -0.022 0.000 0.299 16 F C 2.486 178.240 175.800 -0.076 0.000 1.096 16 F CA 1.310 59.074 58.000 -0.394 0.000 1.255 16 F CB -0.333 38.427 39.000 -0.400 0.000 0.997 16 F HN 0.240 nan 8.300 nan 0.000 0.479 17 A N 0.233 123.115 122.820 0.103 0.000 2.070 17 A HA -0.117 4.230 4.320 0.044 0.000 0.220 17 A C 2.226 179.806 177.584 -0.007 0.000 1.159 17 A CA 1.475 53.529 52.037 0.028 0.000 0.656 17 A CB -1.111 17.919 19.000 0.050 0.000 0.800 17 A HN 0.514 nan 8.150 nan 0.000 0.453 18 L N -2.178 119.074 121.223 0.048 0.000 2.201 18 L HA -0.122 4.245 4.340 0.044 0.000 0.212 18 L C 2.173 178.951 176.870 -0.154 0.000 1.105 18 L CA 0.947 55.764 54.840 -0.039 0.000 0.775 18 L CB -0.401 41.637 42.059 -0.035 0.000 0.913 18 L HN 0.408 nan 8.230 nan 0.000 0.440 19 F N -0.454 119.354 119.950 -0.236 0.000 2.243 19 F HA -0.031 4.517 4.527 0.035 0.000 0.287 19 F C 1.395 177.015 175.800 -0.299 0.000 1.067 19 F CA 0.168 58.006 58.000 -0.270 0.000 1.304 19 F CB -0.244 38.527 39.000 -0.380 0.000 1.087 19 F HN -0.056 nan 8.300 nan 0.000 0.513 20 D N 0.643 120.911 120.400 -0.220 0.000 2.608 20 D HA 0.061 4.728 4.640 0.044 0.000 0.224 20 D C 1.142 177.383 176.300 -0.098 0.000 1.123 20 D CA 0.219 54.087 54.000 -0.220 0.000 1.030 20 D CB 0.202 40.779 40.800 -0.371 0.000 1.093 20 D HN -0.104 nan 8.370 nan 0.000 0.497 21 K N 0.751 121.107 120.400 -0.073 0.000 2.063 21 K HA -0.153 4.193 4.320 0.044 0.000 0.208 21 K C 1.195 177.776 176.600 -0.031 0.000 1.048 21 K CA 1.658 57.915 56.287 -0.050 0.000 0.928 21 K CB 0.038 32.508 32.500 -0.050 0.000 0.713 21 K HN 0.445 nan 8.250 nan 0.000 0.442 22 D N -1.232 119.153 120.400 -0.026 0.000 2.349 22 D HA 0.066 4.733 4.640 0.044 0.000 0.224 22 D C 0.612 176.910 176.300 -0.002 0.000 1.029 22 D CA 0.554 54.547 54.000 -0.012 0.000 0.879 22 D CB -0.388 40.407 40.800 -0.009 0.000 0.906 22 D HN 0.159 nan 8.370 nan 0.000 0.528 23 G N 2.141 110.941 108.800 -0.000 0.000 2.371 23 G HA2 -0.276 3.710 3.960 0.044 0.000 0.299 23 G HA3 -0.276 3.710 3.960 0.044 0.000 0.299 23 G C 0.237 175.158 174.900 0.035 0.000 1.014 23 G CA 0.524 45.637 45.100 0.022 0.000 1.097 23 G HN 0.583 nan 8.290 nan 0.000 0.512 24 D N -0.912 119.516 120.400 0.046 0.000 2.424 24 D HA 0.367 5.033 4.640 0.044 0.000 0.220 24 D C 1.613 177.966 176.300 0.088 0.000 1.150 24 D CA 0.145 54.175 54.000 0.050 0.000 0.831 24 D CB -0.361 40.460 40.800 0.034 0.000 0.981 24 D HN 1.461 nan 8.370 nan 0.000 0.500 25 G N 0.396 109.289 108.800 0.155 0.000 2.155 25 G HA2 -0.251 3.735 3.960 0.044 0.000 0.257 25 G HA3 -0.251 3.735 3.960 0.044 0.000 0.257 25 G C 0.370 175.485 174.900 0.359 0.000 0.983 25 G CA 0.816 46.062 45.100 0.243 0.000 0.676 25 G HN 0.925 nan 8.290 nan 0.000 0.528 26 T N -2.173 112.538 114.554 0.261 0.000 2.883 26 T HA 0.757 5.134 4.350 0.044 0.000 0.296 26 T C -0.494 174.205 174.700 -0.002 0.000 1.117 26 T CA -0.951 61.268 62.100 0.199 0.000 1.006 26 T CB 2.588 71.519 68.868 0.106 0.000 1.191 26 T HN 0.595 nan 8.240 nan 0.000 0.508 27 I N 2.910 123.461 120.570 -0.032 0.000 2.411 27 I HA 0.342 4.539 4.170 0.044 0.000 0.284 27 I C 0.768 176.874 176.117 -0.019 0.000 1.012 27 I CA -0.776 60.451 61.300 -0.121 0.000 1.119 27 I CB 1.883 39.748 38.000 -0.226 0.000 1.261 27 I HN 0.979 nan 8.210 nan 0.000 0.448 28 T N 0.038 114.587 114.554 -0.007 0.000 2.847 28 T HA 0.167 4.543 4.350 0.044 0.000 0.279 28 T C 1.434 176.147 174.700 0.021 0.000 0.984 28 T CA -0.043 62.063 62.100 0.011 0.000 0.988 28 T CB 1.411 70.283 68.868 0.007 0.000 1.040 28 T HN 0.694 nan 8.240 nan 0.000 0.528 29 T N -1.506 113.061 114.554 0.022 0.000 2.833 29 T HA -0.131 4.245 4.350 0.044 0.000 0.269 29 T C 1.762 176.476 174.700 0.023 0.000 1.054 29 T CA 1.231 63.346 62.100 0.026 0.000 1.135 29 T CB -0.428 68.452 68.868 0.020 0.000 0.869 29 T HN 0.720 nan 8.240 nan 0.000 0.466 30 K N 1.220 121.628 120.400 0.013 0.000 2.026 30 K HA -0.128 4.218 4.320 0.044 0.000 0.208 30 K C 2.394 178.994 176.600 0.001 0.000 1.048 30 K CA 1.590 57.880 56.287 0.005 0.000 0.929 30 K CB -0.121 32.379 32.500 -0.000 0.000 0.713 30 K HN 0.525 nan 8.250 nan 0.000 0.439 31 E N 0.505 120.707 120.200 0.003 0.000 2.106 31 E HA -0.188 4.189 4.350 0.044 0.000 0.192 31 E C 1.978 178.593 176.600 0.024 0.000 0.984 31 E CA 0.796 57.194 56.400 -0.004 0.000 0.806 31 E CB -0.056 29.638 29.700 -0.009 0.000 0.750 31 E HN 0.185 nan 8.360 nan 0.000 0.458 32 L N 0.812 122.080 121.223 0.076 0.000 2.056 32 L HA -0.033 4.334 4.340 0.044 0.000 0.207 32 L C 2.188 179.095 176.870 0.062 0.000 1.078 32 L CA 2.094 57.019 54.840 0.140 0.000 0.749 32 L CB -0.854 41.283 42.059 0.130 0.000 0.901 32 L HN 0.086 nan 8.230 nan 0.000 0.433 33 G N -1.916 106.901 108.800 0.030 0.000 2.422 33 G HA2 -0.251 3.735 3.960 0.044 0.000 0.218 33 G HA3 -0.251 3.735 3.960 0.044 0.000 0.218 33 G C 1.440 176.330 174.900 -0.018 0.000 1.146 33 G CA 1.181 46.286 45.100 0.009 0.000 0.769 33 G HN 0.429 nan 8.290 nan 0.000 0.547 34 T N 0.800 115.333 114.554 -0.036 0.000 2.746 34 T HA -0.110 4.267 4.350 0.044 0.000 0.267 34 T C 2.551 177.188 174.700 -0.104 0.000 1.039 34 T CA 1.289 63.351 62.100 -0.064 0.000 1.142 34 T CB -0.202 68.623 68.868 -0.072 0.000 0.866 34 T HN 0.087 nan 8.240 nan 0.000 0.444 35 V N 1.544 121.364 119.914 -0.156 0.000 2.379 35 V HA -0.123 4.023 4.120 0.044 0.000 0.245 35 V C 2.584 178.597 176.094 -0.135 0.000 1.044 35 V CA 1.188 63.331 62.300 -0.263 0.000 1.036 35 V CB -0.544 30.922 31.823 -0.594 0.000 0.664 35 V HN 0.416 nan 8.190 nan 0.000 0.453 36 M N -0.043 119.526 119.600 -0.052 0.000 2.108 36 M HA -0.159 4.348 4.480 0.044 0.000 0.261 36 M C 2.321 178.610 176.300 -0.019 0.000 1.066 36 M CA 1.780 57.075 55.300 -0.007 0.000 1.107 36 M CB -1.221 31.392 32.600 0.022 0.000 1.356 36 M HN 0.296 nan 8.290 nan 0.000 0.406 37 R N 0.132 120.615 120.500 -0.028 0.000 2.148 37 R HA -0.067 4.300 4.340 0.044 0.000 0.227 37 R C 2.218 178.498 176.300 -0.033 0.000 1.103 37 R CA 1.580 57.664 56.100 -0.025 0.000 0.983 37 R CB -0.514 29.770 30.300 -0.025 0.000 0.874 37 R HN 0.506 nan 8.270 nan 0.000 0.451 38 S N 0.107 115.776 115.700 -0.052 0.000 2.561 38 S HA 0.038 4.534 4.470 0.044 0.000 0.225 38 S C 1.445 176.021 174.600 -0.040 0.000 0.977 38 S CA 0.552 58.719 58.200 -0.054 0.000 0.926 38 S CB 0.079 63.228 63.200 -0.085 0.000 0.769 38 S HN 0.248 nan 8.310 nan 0.000 0.533 39 L N 0.685 121.890 121.223 -0.030 0.000 2.959 39 L HA 0.432 4.798 4.340 0.044 0.000 0.259 39 L C 1.264 178.132 176.870 -0.004 0.000 1.185 39 L CA 0.133 54.966 54.840 -0.013 0.000 0.998 39 L CB 0.196 42.253 42.059 -0.003 0.000 1.337 39 L HN 0.500 nan 8.230 nan 0.000 0.555 40 G N 0.287 109.083 108.800 -0.007 0.000 2.204 40 G HA2 -0.182 3.805 3.960 0.044 0.000 0.244 40 G HA3 -0.182 3.805 3.960 0.044 0.000 0.244 40 G C -0.086 174.815 174.900 0.001 0.000 1.062 40 G CA -0.245 44.853 45.100 -0.003 0.000 0.798 40 G HN 0.269 nan 8.290 nan 0.000 0.496 41 Q N -0.846 118.955 119.800 0.001 0.000 2.416 41 Q HA 0.670 5.036 4.340 0.044 0.000 0.279 41 Q C -0.215 175.787 176.000 0.003 0.000 1.101 41 Q CA -0.988 54.818 55.803 0.006 0.000 0.830 41 Q CB 1.876 30.621 28.738 0.013 0.000 1.402 41 Q HN 0.283 nan 8.270 nan 0.000 0.445 42 N N 0.563 119.267 118.700 0.006 0.000 2.639 42 N HA 0.266 5.032 4.740 0.044 0.000 0.265 42 N C -2.706 172.808 175.510 0.007 0.000 1.689 42 N CA -0.696 52.356 53.050 0.004 0.000 0.813 42 N CB 0.502 38.990 38.487 0.002 0.000 1.353 42 N HN 0.238 nan 8.380 nan 0.000 0.510 43 P HA 0.229 nan 4.420 nan 0.000 0.273 43 P C -0.187 177.119 177.300 0.010 0.000 1.250 43 P CA -0.065 63.042 63.100 0.013 0.000 0.793 43 P CB 0.595 32.307 31.700 0.019 0.000 1.011 44 T N -0.244 114.316 114.554 0.010 0.000 2.874 44 T HA 0.060 4.437 4.350 0.044 0.000 0.281 44 T C 1.464 176.169 174.700 0.010 0.000 0.994 44 T CA -0.456 61.649 62.100 0.008 0.000 1.015 44 T CB 0.687 69.559 68.868 0.007 0.000 1.028 44 T HN 0.544 nan 8.240 nan 0.000 0.523 45 E N 1.526 121.730 120.200 0.008 0.000 2.049 45 E HA -0.229 4.147 4.350 0.044 0.000 0.198 45 E C 2.165 178.771 176.600 0.010 0.000 1.007 45 E CA 1.468 57.873 56.400 0.009 0.000 0.809 45 E CB -0.396 29.308 29.700 0.006 0.000 0.749 45 E HN 0.606 nan 8.360 nan 0.000 0.450 46 A N 0.863 123.688 122.820 0.009 0.000 2.066 46 A HA -0.152 4.194 4.320 0.044 0.000 0.218 46 A C 2.050 179.641 177.584 0.011 0.000 1.157 46 A CA 1.290 53.332 52.037 0.009 0.000 0.670 46 A CB -0.437 18.568 19.000 0.007 0.000 0.804 46 A HN 0.414 nan 8.150 nan 0.000 0.453 47 E N -0.324 119.883 120.200 0.012 0.000 2.274 47 E HA -0.032 4.345 4.350 0.044 0.000 0.194 47 E C 1.679 178.290 176.600 0.018 0.000 0.996 47 E CA 0.383 56.791 56.400 0.013 0.000 0.840 47 E CB -0.101 29.607 29.700 0.013 0.000 0.772 47 E HN 0.666 nan 8.360 nan 0.000 0.491 48 L N 0.408 121.643 121.223 0.019 0.000 2.131 48 L HA -0.119 4.248 4.340 0.044 0.000 0.206 48 L C 2.659 179.544 176.870 0.025 0.000 1.087 48 L CA 0.567 55.422 54.840 0.026 0.000 0.767 48 L CB -0.246 41.828 42.059 0.026 0.000 0.917 48 L HN 0.133 nan 8.230 nan 0.000 0.441 49 Q N 0.199 120.010 119.800 0.019 0.000 2.124 49 Q HA -0.204 4.162 4.340 0.044 0.000 0.202 49 Q C 1.730 177.740 176.000 0.017 0.000 0.977 49 Q CA 1.443 57.257 55.803 0.018 0.000 0.850 49 Q CB -0.152 28.594 28.738 0.014 0.000 0.901 49 Q HN 0.534 nan 8.270 nan 0.000 0.429 50 D N -0.207 120.202 120.400 0.015 0.000 2.144 50 D HA -0.147 4.519 4.640 0.044 0.000 0.199 50 D C 1.935 178.243 176.300 0.014 0.000 0.984 50 D CA 1.048 55.055 54.000 0.013 0.000 0.834 50 D CB -0.095 40.712 40.800 0.011 0.000 0.955 50 D HN 0.317 nan 8.370 nan 0.000 0.465 51 M N 0.133 119.745 119.600 0.019 0.000 2.175 51 M HA -0.103 4.403 4.480 0.044 0.000 0.264 51 M C 2.137 178.450 176.300 0.022 0.000 1.063 51 M CA 0.780 56.093 55.300 0.022 0.000 1.119 51 M CB 0.070 32.690 32.600 0.035 0.000 1.377 51 M HN -0.016 nan 8.290 nan 0.000 0.415 52 I N 0.827 121.412 120.570 0.025 0.000 2.202 52 I HA -0.259 3.937 4.170 0.044 0.000 0.242 52 I C 1.949 178.077 176.117 0.020 0.000 1.091 52 I CA 1.452 62.767 61.300 0.025 0.000 1.368 52 I CB -1.608 36.408 38.000 0.027 0.000 1.058 52 I HN 0.360 nan 8.210 nan 0.000 0.410 53 N N 0.933 119.642 118.700 0.015 0.000 2.272 53 N HA -0.239 4.527 4.740 0.044 0.000 0.185 53 N C 1.762 177.276 175.510 0.005 0.000 1.014 53 N CA 1.040 54.097 53.050 0.011 0.000 0.870 53 N CB -0.302 38.191 38.487 0.009 0.000 0.975 53 N HN 0.542 nan 8.380 nan 0.000 0.433 54 E N 0.657 120.859 120.200 0.004 0.000 2.150 54 E HA -0.081 4.295 4.350 0.044 0.000 0.193 54 E C 1.254 177.848 176.600 -0.010 0.000 0.985 54 E CA 0.761 57.158 56.400 -0.004 0.000 0.814 54 E CB 0.347 30.044 29.700 -0.004 0.000 0.752 54 E HN 0.072 nan 8.360 nan 0.000 0.466 55 V N 0.541 120.452 119.914 -0.004 0.000 3.431 55 V HA -0.035 4.112 4.120 0.044 0.000 0.253 55 V C 0.536 176.632 176.094 0.003 0.000 1.184 55 V CA 0.505 62.799 62.300 -0.010 0.000 1.104 55 V CB 0.282 32.104 31.823 -0.003 0.000 0.799 55 V HN 0.168 nan 8.190 nan 0.000 0.462 56 D N 1.311 121.720 120.400 0.014 0.000 2.441 56 D HA 0.267 4.933 4.640 0.044 0.000 0.243 56 D C 1.252 177.557 176.300 0.009 0.000 1.257 56 D CA 0.674 54.687 54.000 0.021 0.000 1.027 56 D CB 1.076 41.892 40.800 0.025 0.000 1.084 56 D HN 0.235 nan 8.370 nan 0.000 0.514 57 A N 3.899 126.721 122.820 0.003 0.000 1.858 57 A HA -0.218 4.129 4.320 0.044 0.000 0.216 57 A C 1.669 179.252 177.584 -0.001 0.000 1.190 57 A CA 1.708 53.742 52.037 -0.005 0.000 0.617 57 A CB -0.461 18.530 19.000 -0.015 0.000 0.827 57 A HN 0.654 nan 8.150 nan 0.000 0.443 58 D N -1.133 119.270 120.400 0.005 0.000 2.371 58 D HA 0.277 4.943 4.640 0.044 0.000 0.234 58 D C 1.064 177.370 176.300 0.009 0.000 1.049 58 D CA 0.668 54.672 54.000 0.007 0.000 0.907 58 D CB -1.062 39.744 40.800 0.010 0.000 0.891 58 D HN 0.716 nan 8.370 nan 0.000 0.531 59 G N 1.771 110.577 108.800 0.010 0.000 2.421 59 G HA2 -0.371 3.616 3.960 0.044 0.000 0.300 59 G HA3 -0.371 3.616 3.960 0.044 0.000 0.300 59 G C 0.717 175.625 174.900 0.014 0.000 0.974 59 G CA 0.639 45.745 45.100 0.011 0.000 1.062 59 G HN 0.615 nan 8.290 nan 0.000 0.514 60 N N -0.416 118.295 118.700 0.019 0.000 2.236 60 N HA 0.322 5.088 4.740 0.044 0.000 0.196 60 N C 1.633 177.156 175.510 0.022 0.000 1.114 60 N CA 0.920 53.981 53.050 0.020 0.000 0.859 60 N CB 0.211 38.713 38.487 0.024 0.000 0.982 60 N HN 1.488 nan 8.380 nan 0.000 0.493 61 G N -0.385 108.429 108.800 0.023 0.000 2.259 61 G HA2 -0.235 3.752 3.960 0.044 0.000 0.217 61 G HA3 -0.235 3.752 3.960 0.044 0.000 0.217 61 G C 0.133 175.050 174.900 0.028 0.000 1.001 61 G CA 0.359 45.472 45.100 0.023 0.000 0.627 61 G HN 0.846 nan 8.290 nan 0.000 0.501 62 T N -1.198 113.378 114.554 0.037 0.000 2.864 62 T HA 0.771 5.148 4.350 0.044 0.000 0.289 62 T C -0.294 174.447 174.700 0.068 0.000 1.082 62 T CA -0.811 61.318 62.100 0.048 0.000 1.009 62 T CB 2.390 71.289 68.868 0.052 0.000 1.234 62 T HN 0.582 nan 8.240 nan 0.000 0.526 63 I N 2.403 123.027 120.570 0.090 0.000 2.336 63 I HA 0.377 4.573 4.170 0.044 0.000 0.292 63 I C -0.397 175.877 176.117 0.262 0.000 0.991 63 I CA -0.790 60.597 61.300 0.144 0.000 1.227 63 I CB 1.157 39.240 38.000 0.139 0.000 1.366 63 I HN 0.805 nan 8.210 nan 0.000 0.466 64 D N 4.457 124.990 120.400 0.222 0.000 2.385 64 D HA 0.143 4.810 4.640 0.044 0.000 0.254 64 D C 0.727 177.100 176.300 0.122 0.000 1.053 64 D CA -0.644 53.487 54.000 0.218 0.000 0.992 64 D CB 0.824 41.687 40.800 0.105 0.000 1.145 64 D HN 0.356 nan 8.370 nan 0.000 0.523 65 F N 0.569 120.263 119.950 -0.428 0.000 2.126 65 F HA 0.033 4.596 4.527 0.060 0.000 0.299 65 F C -1.099 174.595 175.800 -0.176 0.000 1.096 65 F CA 0.535 58.146 58.000 -0.648 0.000 1.255 65 F CB -1.369 37.179 39.000 -0.754 0.000 0.997 65 F HN 0.309 nan 8.300 nan 0.000 0.479 66 P HA -0.195 nan 4.420 nan 0.000 0.216 66 P C 1.293 178.491 177.300 -0.171 0.000 1.153 66 P CA 2.319 65.306 63.100 -0.189 0.000 0.858 66 P CB -0.101 31.555 31.700 -0.073 0.000 0.789 67 E N -1.937 118.219 120.200 -0.074 0.000 2.150 67 E HA -0.163 4.214 4.350 0.044 0.000 0.193 67 E C 1.796 178.356 176.600 -0.066 0.000 0.985 67 E CA 0.646 57.016 56.400 -0.050 0.000 0.814 67 E CB -0.624 29.085 29.700 0.014 0.000 0.752 67 E HN 0.218 nan 8.360 nan 0.000 0.466 68 F N 1.513 121.347 119.950 -0.193 0.000 2.102 68 F HA -0.138 4.427 4.527 0.064 0.000 0.298 68 F C 1.866 177.425 175.800 -0.401 0.000 1.105 68 F CA 1.241 59.112 58.000 -0.214 0.000 1.239 68 F CB -0.072 38.906 39.000 -0.035 0.000 0.991 68 F HN -0.089 nan 8.300 nan 0.000 0.474 69 L N -0.807 120.123 121.223 -0.488 0.000 2.046 69 L HA -0.229 4.137 4.340 0.044 0.000 0.208 69 L C 2.519 179.135 176.870 -0.424 0.000 1.077 69 L CA 1.401 55.894 54.840 -0.578 0.000 0.747 69 L CB -0.949 40.772 42.059 -0.563 0.000 0.896 69 L HN 0.070 nan 8.230 nan 0.000 0.432 70 S N 0.204 115.720 115.700 -0.306 0.000 2.370 70 S HA -0.208 4.288 4.470 0.044 0.000 0.226 70 S C 1.834 176.287 174.600 -0.245 0.000 1.033 70 S CA 1.454 59.523 58.200 -0.219 0.000 1.011 70 S CB -0.371 62.737 63.200 -0.153 0.000 0.852 70 S HN 0.261 nan 8.310 nan 0.000 0.457 71 L N 1.568 122.604 121.223 -0.312 0.000 2.017 71 L HA -0.004 4.363 4.340 0.044 0.000 0.208 71 L C 2.086 178.725 176.870 -0.385 0.000 1.073 71 L CA 1.764 56.413 54.840 -0.319 0.000 0.745 71 L CB -0.642 41.203 42.059 -0.356 0.000 0.894 71 L HN 0.194 nan 8.230 nan 0.000 0.432 72 M N -0.518 118.721 119.600 -0.602 0.000 2.159 72 M HA -0.118 4.389 4.480 0.044 0.000 0.263 72 M C 2.402 178.518 176.300 -0.307 0.000 1.063 72 M CA 1.682 56.603 55.300 -0.632 0.000 1.110 72 M CB -1.803 30.005 32.600 -1.321 0.000 1.374 72 M HN 0.453 nan 8.290 nan 0.000 0.411 73 A N -0.099 122.570 122.820 -0.252 0.000 1.898 73 A HA -0.168 4.178 4.320 0.044 0.000 0.216 73 A C 2.404 179.929 177.584 -0.097 0.000 1.181 73 A CA 1.695 53.660 52.037 -0.120 0.000 0.620 73 A CB -0.674 18.259 19.000 -0.112 0.000 0.819 73 A HN 0.465 nan 8.150 nan 0.000 0.442 74 R N -0.426 119.999 120.500 -0.125 0.000 2.096 74 R HA -0.122 4.244 4.340 0.044 0.000 0.235 74 R C 1.899 178.152 176.300 -0.079 0.000 1.127 74 R CA 1.439 57.483 56.100 -0.093 0.000 0.968 74 R CB -0.105 30.134 30.300 -0.101 0.000 0.861 74 R HN 0.277 nan 8.270 nan 0.000 0.440 75 K N 0.482 120.821 120.400 -0.101 0.000 2.057 75 K HA -0.186 4.161 4.320 0.044 0.000 0.207 75 K C 1.996 178.575 176.600 -0.034 0.000 1.049 75 K CA 1.535 57.779 56.287 -0.072 0.000 0.931 75 K CB -0.342 32.099 32.500 -0.097 0.000 0.714 75 K HN 0.328 nan 8.250 nan 0.000 0.440 76 M N 1.180 120.767 119.600 -0.023 0.000 2.117 76 M HA -0.186 4.320 4.480 0.044 0.000 0.262 76 M C 2.209 178.508 176.300 -0.002 0.000 1.065 76 M CA 1.670 56.976 55.300 0.011 0.000 1.114 76 M CB -0.065 32.559 32.600 0.040 0.000 1.361 76 M HN -0.052 nan 8.290 nan 0.000 0.408 77 K N 0.074 120.465 120.400 -0.015 0.000 2.209 77 K HA -0.193 4.153 4.320 0.044 0.000 0.204 77 K C 1.519 178.111 176.600 -0.015 0.000 1.048 77 K CA 1.790 58.068 56.287 -0.016 0.000 0.940 77 K CB 0.004 32.489 32.500 -0.025 0.000 0.729 77 K HN 0.537 nan 8.250 nan 0.000 0.451 78 E N 0.170 120.359 120.200 -0.018 0.000 2.028 78 E HA -0.164 4.212 4.350 0.044 0.000 0.190 78 E C 2.185 178.781 176.600 -0.008 0.000 0.984 78 E CA 1.053 57.444 56.400 -0.016 0.000 0.800 78 E CB 0.048 29.736 29.700 -0.021 0.000 0.758 78 E HN 0.368 nan 8.360 nan 0.000 0.448 79 Q N 0.665 120.463 119.800 -0.004 0.000 2.124 79 Q HA -0.180 4.186 4.340 0.044 0.000 0.202 79 Q C 1.503 177.505 176.000 0.003 0.000 0.977 79 Q CA 1.383 57.188 55.803 0.003 0.000 0.850 79 Q CB -0.033 28.711 28.738 0.010 0.000 0.901 79 Q HN 0.229 nan 8.270 nan 0.000 0.429 80 D N -0.164 120.237 120.400 0.003 0.000 2.144 80 D HA -0.116 4.551 4.640 0.044 0.000 0.200 80 D C 1.885 178.184 176.300 -0.000 0.000 0.978 80 D CA 1.030 55.032 54.000 0.002 0.000 0.833 80 D CB -0.135 40.667 40.800 0.002 0.000 0.961 80 D HN 0.024 nan 8.370 nan 0.000 0.470 81 S N -0.399 115.299 115.700 -0.003 0.000 2.383 81 S HA -0.166 4.330 4.470 0.044 0.000 0.227 81 S C 1.811 176.409 174.600 -0.003 0.000 1.026 81 S CA 1.129 59.327 58.200 -0.004 0.000 0.981 81 S CB -0.080 63.116 63.200 -0.007 0.000 0.818 81 S HN 0.273 nan 8.310 nan 0.000 0.472 82 E N 0.453 120.652 120.200 -0.002 0.000 2.046 82 E HA -0.119 4.257 4.350 0.044 0.000 0.190 82 E C 1.846 178.446 176.600 0.001 0.000 0.982 82 E CA 1.036 57.435 56.400 -0.001 0.000 0.800 82 E CB -0.198 29.502 29.700 -0.000 0.000 0.756 82 E HN 0.623 nan 8.360 nan 0.000 0.449 83 E N 0.247 120.448 120.200 0.002 0.000 2.267 83 E HA -0.186 4.191 4.350 0.044 0.000 0.197 83 E C 1.552 178.153 176.600 0.002 0.000 0.998 83 E CA 0.921 57.322 56.400 0.003 0.000 0.830 83 E CB 0.036 29.738 29.700 0.004 0.000 0.751 83 E HN 0.373 nan 8.360 nan 0.000 0.491 84 E N -0.150 120.051 120.200 0.001 0.000 2.474 84 E HA -0.032 4.344 4.350 0.044 0.000 0.194 84 E C 1.451 178.051 176.600 -0.000 0.000 1.041 84 E CA -0.033 56.367 56.400 0.000 0.000 0.874 84 E CB 0.359 30.059 29.700 -0.000 0.000 0.914 84 E HN 0.086 nan 8.360 nan 0.000 0.498 85 L N 0.344 121.567 121.223 -0.000 0.000 2.425 85 L HA 0.073 4.440 4.340 0.044 0.000 0.215 85 L C 1.621 178.491 176.870 0.000 0.000 1.065 85 L CA 0.574 55.414 54.840 -0.000 0.000 0.842 85 L CB 0.241 42.300 42.059 -0.001 0.000 1.033 85 L HN 0.017 nan 8.230 nan 0.000 0.474 86 I N 0.498 121.069 120.570 0.001 0.000 2.399 86 I HA -0.228 3.968 4.170 0.044 0.000 0.254 86 I C 1.491 177.608 176.117 0.001 0.000 1.146 86 I CA 0.810 62.111 61.300 0.001 0.000 1.412 86 I CB -1.176 36.825 38.000 0.002 0.000 1.076 86 I HN 0.483 nan 8.210 nan 0.000 0.432 87 E N 0.000 120.201 120.200 0.001 0.000 2.725 87 E HA 0.000 4.376 4.350 0.044 0.000 0.291 87 E CA 0.000 56.401 56.400 0.001 0.000 0.976 87 E CB 0.000 29.700 29.700 0.001 0.000 0.812 87 E HN 0.000 nan 8.360 nan 0.000 0.440