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 1riy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKKELIDRV AKKAGAKKKD VKLILDTILE TITEALAKGE KIQIVGFGSF DATA SEQUENCE EVRKXXXXXX XXXXXXXXXX XXXRKVPKFK PGKALKEKVK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 N N 3.631 122.331 118.700 -0.001 0.000 2.491 2 N HA 0.394 5.134 4.740 0.000 0.000 0.279 2 N C 0.207 175.713 175.510 -0.006 0.000 1.236 2 N CA -0.597 52.451 53.050 -0.003 0.000 0.982 2 N CB 0.633 39.118 38.487 -0.003 0.000 1.194 2 N HN 0.768 nan 8.380 nan 0.000 0.582 3 K N -0.358 120.036 120.400 -0.009 0.000 2.057 3 K HA -0.205 4.115 4.320 0.000 0.000 0.207 3 K C 1.824 178.417 176.600 -0.013 0.000 1.049 3 K CA 1.481 57.760 56.287 -0.014 0.000 0.931 3 K CB -0.148 32.342 32.500 -0.016 0.000 0.714 3 K HN 0.393 nan 8.250 nan 0.000 0.440 4 K N 1.097 121.490 120.400 -0.010 0.000 2.032 4 K HA -0.171 4.150 4.320 0.000 0.000 0.209 4 K C 1.734 178.329 176.600 -0.008 0.000 1.048 4 K CA 2.116 58.397 56.287 -0.009 0.000 0.927 4 K CB -0.339 32.156 32.500 -0.008 0.000 0.712 4 K HN 0.484 nan 8.250 nan 0.000 0.441 5 E N -0.176 120.020 120.200 -0.007 0.000 2.106 5 E HA -0.116 4.234 4.350 0.000 0.000 0.192 5 E C 2.082 178.678 176.600 -0.006 0.000 0.984 5 E CA 1.310 57.707 56.400 -0.005 0.000 0.806 5 E CB -0.216 29.482 29.700 -0.003 0.000 0.750 5 E HN 0.297 nan 8.360 nan 0.000 0.458 6 L N 1.140 122.358 121.223 -0.008 0.000 2.017 6 L HA -0.164 4.176 4.340 0.000 0.000 0.208 6 L C 2.024 178.885 176.870 -0.015 0.000 1.073 6 L CA 1.576 56.409 54.840 -0.011 0.000 0.745 6 L CB -0.311 41.740 42.059 -0.015 0.000 0.894 6 L HN 0.094 nan 8.230 nan 0.000 0.432 7 I N -0.183 120.378 120.570 -0.016 0.000 2.163 7 I HA -0.315 3.856 4.170 0.000 0.000 0.243 7 I C 2.088 178.198 176.117 -0.013 0.000 1.085 7 I CA 1.541 62.832 61.300 -0.017 0.000 1.347 7 I CB -0.555 37.436 38.000 -0.016 0.000 1.044 7 I HN 0.311 nan 8.210 nan 0.000 0.408 8 D N 0.596 120.990 120.400 -0.010 0.000 2.104 8 D HA -0.162 4.478 4.640 0.000 0.000 0.194 8 D C 2.361 178.657 176.300 -0.007 0.000 0.994 8 D CA 1.286 55.282 54.000 -0.008 0.000 0.830 8 D CB -0.255 40.542 40.800 -0.006 0.000 0.959 8 D HN 0.272 nan 8.370 nan 0.000 0.452 9 R N 0.174 120.670 120.500 -0.007 0.000 2.075 9 R HA -0.036 4.304 4.340 0.000 0.000 0.232 9 R C 2.407 178.703 176.300 -0.007 0.000 1.126 9 R CA 0.556 56.653 56.100 -0.005 0.000 0.963 9 R CB -0.316 29.982 30.300 -0.003 0.000 0.858 9 R HN 0.069 nan 8.270 nan 0.000 0.435 10 V N 0.921 120.829 119.914 -0.011 0.000 2.358 10 V HA -0.219 3.902 4.120 0.000 0.000 0.246 10 V C 2.398 178.485 176.094 -0.013 0.000 1.047 10 V CA 1.915 64.207 62.300 -0.014 0.000 1.035 10 V CB -0.650 31.161 31.823 -0.021 0.000 0.658 10 V HN 0.409 nan 8.190 nan 0.000 0.452 11 A N -0.068 122.745 122.820 -0.012 0.000 1.908 11 A HA -0.294 4.026 4.320 0.000 0.000 0.218 11 A C 2.344 179.924 177.584 -0.008 0.000 1.181 11 A CA 2.343 54.374 52.037 -0.010 0.000 0.627 11 A CB -0.500 18.494 19.000 -0.010 0.000 0.818 11 A HN 0.544 nan 8.150 nan 0.000 0.445 12 K N -0.137 120.259 120.400 -0.006 0.000 2.026 12 K HA -0.163 4.157 4.320 0.000 0.000 0.208 12 K C 2.018 178.615 176.600 -0.004 0.000 1.048 12 K CA 1.720 58.004 56.287 -0.005 0.000 0.929 12 K CB -0.194 32.304 32.500 -0.003 0.000 0.713 12 K HN 0.444 nan 8.250 nan 0.000 0.439 13 K N -0.245 120.152 120.400 -0.005 0.000 2.097 13 K HA -0.068 4.252 4.320 0.000 0.000 0.205 13 K C 1.972 178.569 176.600 -0.005 0.000 1.050 13 K CA 1.208 57.493 56.287 -0.004 0.000 0.938 13 K CB -0.021 32.477 32.500 -0.004 0.000 0.718 13 K HN 0.197 nan 8.250 nan 0.000 0.442 14 A N 0.452 123.268 122.820 -0.007 0.000 2.178 14 A HA 0.174 4.494 4.320 0.000 0.000 0.211 14 A C 1.295 178.876 177.584 -0.006 0.000 1.157 14 A CA 0.739 52.772 52.037 -0.007 0.000 0.780 14 A CB -0.247 18.747 19.000 -0.011 0.000 0.828 14 A HN 0.392 nan 8.150 nan 0.000 0.476 15 G N -1.398 107.399 108.800 -0.006 0.000 2.246 15 G HA2 0.125 4.085 3.960 0.000 0.000 0.273 15 G HA3 0.125 4.085 3.960 0.000 0.000 0.273 15 G C 0.221 175.118 174.900 -0.006 0.000 1.055 15 G CA 0.561 45.658 45.100 -0.005 0.000 0.851 15 G HN 1.568 nan 8.290 nan 0.000 0.500 16 A N -0.576 122.240 122.820 -0.007 0.000 2.330 16 A HA 0.831 5.151 4.320 0.000 0.000 0.329 16 A C 0.404 177.983 177.584 -0.008 0.000 1.135 16 A CA -0.662 51.370 52.037 -0.008 0.000 0.817 16 A CB 1.024 20.018 19.000 -0.010 0.000 1.269 16 A HN 0.366 nan 8.150 nan 0.000 0.469 17 K N 0.979 121.374 120.400 -0.008 0.000 2.326 17 K HA 0.105 4.425 4.320 0.000 0.000 0.275 17 K C 0.499 177.094 176.600 -0.009 0.000 1.018 17 K CA -0.174 56.108 56.287 -0.008 0.000 0.962 17 K CB 0.971 33.466 32.500 -0.007 0.000 0.953 17 K HN 0.660 nan 8.250 nan 0.000 0.475 18 K N 2.271 122.666 120.400 -0.009 0.000 2.074 18 K HA -0.249 4.071 4.320 0.000 0.000 0.209 18 K C 1.897 178.490 176.600 -0.011 0.000 1.048 18 K CA 1.975 58.256 56.287 -0.010 0.000 0.926 18 K CB -0.041 32.454 32.500 -0.009 0.000 0.713 18 K HN 0.540 nan 8.250 nan 0.000 0.444 19 K N 0.645 121.039 120.400 -0.010 0.000 2.147 19 K HA -0.169 4.151 4.320 0.000 0.000 0.205 19 K C 1.119 177.711 176.600 -0.012 0.000 1.049 19 K CA 1.912 58.192 56.287 -0.011 0.000 0.936 19 K CB -0.020 32.474 32.500 -0.009 0.000 0.722 19 K HN -0.008 nan 8.250 nan 0.000 0.446 20 D N 1.075 121.468 120.400 -0.012 0.000 2.162 20 D HA -0.069 4.571 4.640 0.000 0.000 0.203 20 D C 2.155 178.445 176.300 -0.016 0.000 0.967 20 D CA 0.924 54.916 54.000 -0.013 0.000 0.840 20 D CB -0.071 40.722 40.800 -0.011 0.000 0.972 20 D HN 0.080 nan 8.370 nan 0.000 0.482 21 V N 1.279 121.184 119.914 -0.016 0.000 2.295 21 V HA -0.235 3.885 4.120 0.000 0.000 0.246 21 V C 2.487 178.568 176.094 -0.022 0.000 1.049 21 V CA 1.566 63.855 62.300 -0.020 0.000 1.024 21 V CB -0.430 31.381 31.823 -0.019 0.000 0.648 21 V HN 0.151 nan 8.190 nan 0.000 0.447 22 K N -0.101 120.287 120.400 -0.019 0.000 2.063 22 K HA -0.240 4.080 4.320 0.000 0.000 0.208 22 K C 2.164 178.751 176.600 -0.022 0.000 1.048 22 K CA 1.882 58.157 56.287 -0.020 0.000 0.928 22 K CB -0.294 32.196 32.500 -0.017 0.000 0.713 22 K HN 0.336 nan 8.250 nan 0.000 0.442 23 L N 1.424 122.635 121.223 -0.020 0.000 2.017 23 L HA -0.131 4.209 4.340 0.000 0.000 0.208 23 L C 1.976 178.832 176.870 -0.023 0.000 1.073 23 L CA 1.672 56.500 54.840 -0.020 0.000 0.745 23 L CB -0.341 41.708 42.059 -0.016 0.000 0.894 23 L HN 0.270 nan 8.230 nan 0.000 0.432 24 I N -1.198 119.358 120.570 -0.024 0.000 2.252 24 I HA -0.242 3.929 4.170 0.000 0.000 0.245 24 I C 2.352 178.447 176.117 -0.035 0.000 1.102 24 I CA 1.047 62.331 61.300 -0.027 0.000 1.385 24 I CB -0.354 37.631 38.000 -0.025 0.000 1.064 24 I HN 0.352 nan 8.210 nan 0.000 0.414 25 L N 0.934 122.134 121.223 -0.037 0.000 2.012 25 L HA -0.256 4.084 4.340 0.000 0.000 0.210 25 L C 1.930 178.771 176.870 -0.048 0.000 1.073 25 L CA 2.085 56.898 54.840 -0.046 0.000 0.748 25 L CB -0.813 41.220 42.059 -0.043 0.000 0.891 25 L HN 0.165 nan 8.230 nan 0.000 0.431 26 D N -1.027 119.350 120.400 -0.039 0.000 2.144 26 D HA -0.155 4.485 4.640 0.000 0.000 0.199 26 D C 2.075 178.350 176.300 -0.041 0.000 0.984 26 D CA 1.783 55.760 54.000 -0.039 0.000 0.834 26 D CB -0.220 40.562 40.800 -0.030 0.000 0.955 26 D HN 0.418 nan 8.370 nan 0.000 0.465 27 T N 0.628 115.160 114.554 -0.037 0.000 2.857 27 T HA -0.015 4.335 4.350 0.000 0.000 0.266 27 T C 2.221 176.895 174.700 -0.043 0.000 1.048 27 T CA 0.352 62.431 62.100 -0.035 0.000 1.139 27 T CB -0.058 68.793 68.868 -0.028 0.000 0.874 27 T HN 0.140 nan 8.240 nan 0.000 0.455 28 I N 0.864 121.404 120.570 -0.050 0.000 2.179 28 I HA -0.148 4.022 4.170 0.000 0.000 0.242 28 I C 2.231 178.296 176.117 -0.086 0.000 1.088 28 I CA 1.251 62.514 61.300 -0.063 0.000 1.357 28 I CB -0.364 37.595 38.000 -0.069 0.000 1.051 28 I HN 0.194 nan 8.210 nan 0.000 0.409 29 L N 0.114 121.282 121.223 -0.090 0.000 2.046 29 L HA -0.225 4.115 4.340 0.000 0.000 0.208 29 L C 2.799 179.612 176.870 -0.096 0.000 1.077 29 L CA 1.613 56.386 54.840 -0.111 0.000 0.747 29 L CB -0.774 41.230 42.059 -0.092 0.000 0.896 29 L HN 0.230 nan 8.230 nan 0.000 0.432 30 E N -0.218 119.941 120.200 -0.067 0.000 2.077 30 E HA -0.205 4.145 4.350 0.000 0.000 0.193 30 E C 2.124 178.693 176.600 -0.052 0.000 0.989 30 E CA 1.817 58.185 56.400 -0.053 0.000 0.800 30 E CB -0.486 29.191 29.700 -0.038 0.000 0.746 30 E HN 0.571 nan 8.360 nan 0.000 0.452 31 T N 0.562 115.085 114.554 -0.052 0.000 2.777 31 T HA 0.006 4.357 4.350 0.000 0.000 0.266 31 T C 1.923 176.593 174.700 -0.051 0.000 1.040 31 T CA 1.451 63.526 62.100 -0.042 0.000 1.141 31 T CB -0.310 68.537 68.868 -0.033 0.000 0.868 31 T HN 0.324 nan 8.240 nan 0.000 0.444 32 I N 0.958 121.475 120.570 -0.089 0.000 2.252 32 I HA -0.163 4.007 4.170 0.000 0.000 0.245 32 I C 2.733 178.785 176.117 -0.108 0.000 1.102 32 I CA 1.080 62.303 61.300 -0.128 0.000 1.385 32 I CB -0.615 37.217 38.000 -0.281 0.000 1.064 32 I HN 0.225 nan 8.210 nan 0.000 0.414 33 T N 0.277 114.768 114.554 -0.105 0.000 2.708 33 T HA -0.196 4.154 4.350 0.000 0.000 0.266 33 T C 1.747 176.425 174.700 -0.036 0.000 1.037 33 T CA 1.516 63.574 62.100 -0.070 0.000 1.146 33 T CB -0.261 68.569 68.868 -0.063 0.000 0.865 33 T HN 0.403 nan 8.240 nan 0.000 0.435 34 E N 0.962 121.143 120.200 -0.032 0.000 2.077 34 E HA -0.079 4.271 4.350 0.000 0.000 0.193 34 E C 2.558 179.153 176.600 -0.007 0.000 0.989 34 E CA 1.020 57.410 56.400 -0.017 0.000 0.800 34 E CB -0.230 29.460 29.700 -0.016 0.000 0.746 34 E HN 0.471 nan 8.360 nan 0.000 0.452 35 A N 1.142 123.958 122.820 -0.007 0.000 1.902 35 A HA -0.157 4.163 4.320 0.000 0.000 0.217 35 A C 2.194 179.790 177.584 0.020 0.000 1.181 35 A CA 1.047 53.090 52.037 0.009 0.000 0.623 35 A CB -0.606 18.404 19.000 0.016 0.000 0.818 35 A HN 0.127 nan 8.150 nan 0.000 0.443 36 L N -0.821 120.413 121.223 0.017 0.000 2.046 36 L HA -0.187 4.153 4.340 0.000 0.000 0.208 36 L C 3.063 179.948 176.870 0.025 0.000 1.077 36 L CA 1.028 55.888 54.840 0.033 0.000 0.747 36 L CB -0.516 41.563 42.059 0.033 0.000 0.896 36 L HN 0.433 nan 8.230 nan 0.000 0.432 37 A N -0.108 122.720 122.820 0.012 0.000 2.019 37 A HA -0.190 4.130 4.320 0.000 0.000 0.219 37 A C 2.109 179.700 177.584 0.012 0.000 1.164 37 A CA 1.447 53.490 52.037 0.010 0.000 0.644 37 A CB -0.294 18.707 19.000 0.003 0.000 0.805 37 A HN 0.351 nan 8.150 nan 0.000 0.449 38 K N -1.345 119.063 120.400 0.013 0.000 2.417 38 K HA 0.245 4.565 4.320 0.000 0.000 0.196 38 K C 0.969 177.580 176.600 0.018 0.000 1.023 38 K CA 0.413 56.708 56.287 0.013 0.000 1.122 38 K CB -0.017 32.490 32.500 0.012 0.000 0.850 38 K HN 0.610 nan 8.250 nan 0.000 0.521 39 G N 1.977 110.791 108.800 0.024 0.000 2.148 39 G HA2 -0.291 3.670 3.960 0.000 0.000 0.254 39 G HA3 -0.291 3.670 3.960 0.000 0.000 0.254 39 G C -0.236 174.684 174.900 0.033 0.000 0.981 39 G CA 0.170 45.287 45.100 0.028 0.000 0.670 39 G HN 0.408 nan 8.290 nan 0.000 0.528 40 E N -0.190 120.032 120.200 0.036 0.000 2.345 40 E HA 0.478 4.828 4.350 0.000 0.000 0.259 40 E C 0.407 177.045 176.600 0.062 0.000 1.117 40 E CA -0.453 55.972 56.400 0.042 0.000 0.913 40 E CB 0.837 30.560 29.700 0.038 0.000 1.057 40 E HN 0.322 nan 8.360 nan 0.000 0.432 41 K N 1.397 121.835 120.400 0.065 0.000 2.138 41 K HA 0.368 4.688 4.320 0.000 0.000 0.263 41 K C -1.260 175.406 176.600 0.110 0.000 0.965 41 K CA -0.547 55.792 56.287 0.088 0.000 0.868 41 K CB 0.619 33.155 32.500 0.059 0.000 1.083 41 K HN 0.280 nan 8.250 nan 0.000 0.443 42 I N 3.582 124.258 120.570 0.176 0.000 2.420 42 I HA 0.186 4.356 4.170 0.000 0.000 0.282 42 I C -0.661 175.600 176.117 0.241 0.000 1.019 42 I CA -0.213 61.212 61.300 0.209 0.000 1.130 42 I CB 1.635 39.792 38.000 0.261 0.000 1.262 42 I HN 0.580 nan 8.210 nan 0.000 0.454 43 Q N 6.247 126.139 119.800 0.155 0.000 2.347 43 Q HA 0.663 5.003 4.340 0.000 0.000 0.262 43 Q C -1.182 174.902 176.000 0.139 0.000 0.980 43 Q CA -0.390 55.485 55.803 0.120 0.000 0.867 43 Q CB 1.341 30.114 28.738 0.059 0.000 1.242 43 Q HN 0.607 nan 8.270 nan 0.000 0.453 44 I N 4.318 124.999 120.570 0.185 0.000 2.359 44 I HA 0.212 4.382 4.170 0.000 0.000 0.284 44 I C -0.122 176.095 176.117 0.167 0.000 1.018 44 I CA -0.968 60.448 61.300 0.194 0.000 1.173 44 I CB 1.633 39.805 38.000 0.287 0.000 1.326 44 I HN 0.403 nan 8.210 nan 0.000 0.462 45 V N 7.718 127.697 119.914 0.108 0.000 2.644 45 V HA 0.137 4.257 4.120 0.000 0.000 0.305 45 V C 1.336 177.497 176.094 0.112 0.000 1.053 45 V CA 1.730 64.080 62.300 0.083 0.000 1.186 45 V CB 0.280 32.137 31.823 0.056 0.000 0.895 45 V HN 1.106 nan 8.190 nan 0.000 0.490 46 G N 4.297 113.157 108.800 0.099 0.000 2.179 46 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 46 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 46 G C 0.195 175.226 174.900 0.218 0.000 0.977 46 G CA 0.873 46.045 45.100 0.120 0.000 0.641 46 G HN 1.215 nan 8.290 nan 0.000 0.533 47 F N 0.184 120.167 119.950 0.055 0.000 1.965 47 F HA 0.553 5.080 4.527 -0.000 0.000 0.237 47 F C 1.261 177.122 175.800 0.102 0.000 1.132 47 F CA 1.990 60.055 58.000 0.109 0.000 1.272 47 F CB 0.607 39.697 39.000 0.149 0.000 1.657 47 F HN 0.818 nan 8.300 nan 0.000 0.525 48 G N -0.124 108.741 108.800 0.107 0.000 2.321 48 G HA2 0.421 4.381 3.960 0.000 0.000 0.296 48 G HA3 0.421 4.381 3.960 0.000 0.000 0.296 48 G C -1.848 172.945 174.900 -0.177 0.000 1.287 48 G CA -0.177 44.743 45.100 -0.299 0.000 0.846 48 G HN 0.705 nan 8.290 nan 0.000 0.508 49 S N -0.962 114.459 115.700 -0.466 0.000 2.526 49 S HA 0.828 5.298 4.470 0.000 0.000 0.293 49 S C -1.275 173.161 174.600 -0.273 0.000 1.092 49 S CA -0.741 57.338 58.200 -0.202 0.000 0.980 49 S CB 1.728 64.853 63.200 -0.125 0.000 1.048 49 S HN 0.622 nan 8.310 nan 0.000 0.483 50 F N 1.190 121.242 119.950 0.172 0.000 2.436 50 F HA 0.720 5.247 4.527 -0.000 0.000 0.340 50 F C 0.614 176.468 175.800 0.091 0.000 1.113 50 F CA -0.312 57.798 58.000 0.184 0.000 1.022 50 F CB 1.686 40.808 39.000 0.202 0.000 1.128 50 F HN 0.830 nan 8.300 nan 0.000 0.466 51 E N 1.314 121.651 120.200 0.230 0.000 2.412 51 E HA 0.591 4.941 4.350 0.000 0.000 0.279 51 E C -1.912 174.757 176.600 0.115 0.000 0.984 51 E CA -0.760 55.722 56.400 0.136 0.000 0.788 51 E CB 2.506 32.248 29.700 0.071 0.000 1.277 51 E HN 0.327 nan 8.360 nan 0.000 0.455 52 V N 2.956 122.920 119.914 0.082 0.000 2.481 52 V HA 0.575 4.695 4.120 0.000 0.000 0.286 52 V C 0.051 176.172 176.094 0.045 0.000 1.042 52 V CA -0.490 61.849 62.300 0.065 0.000 0.928 52 V CB 1.346 33.201 31.823 0.053 0.000 0.986 52 V HN 0.548 nan 8.190 nan 0.000 0.462 53 R N 2.261 122.785 120.500 0.039 0.000 2.888 53 R HA 0.685 5.025 4.340 0.000 0.000 0.266 53 R C -0.004 176.310 176.300 0.023 0.000 1.020 53 R CA -0.736 55.380 56.100 0.026 0.000 0.963 53 R CB 1.736 32.048 30.300 0.021 0.000 1.197 53 R HN 0.729 nan 8.270 nan 0.000 0.481 75 K N 1.549 121.959 120.400 0.017 0.000 2.298 75 K HA 0.537 4.857 4.320 0.000 0.000 0.280 75 K C -0.118 176.498 176.600 0.026 0.000 1.032 75 K CA 0.297 56.597 56.287 0.021 0.000 0.958 75 K CB 1.758 34.271 32.500 0.021 0.000 0.978 75 K HN 0.567 nan 8.250 nan 0.000 0.472 76 V N 0.329 120.262 119.914 0.033 0.000 2.925 76 V HA 0.586 4.706 4.120 0.000 0.000 0.311 76 V C -2.868 173.260 176.094 0.058 0.000 1.104 76 V CA -2.830 59.494 62.300 0.041 0.000 0.954 76 V CB 1.889 33.735 31.823 0.038 0.000 1.022 76 V HN 0.547 nan 8.190 nan 0.000 0.427 77 P HA 0.463 nan 4.420 nan 0.000 0.279 77 P C -1.254 176.126 177.300 0.134 0.000 1.239 77 P CA -0.206 62.962 63.100 0.113 0.000 0.789 77 P CB 0.795 32.565 31.700 0.116 0.000 0.933 78 K N 2.295 122.796 120.400 0.167 0.000 2.502 78 K HA 0.567 4.888 4.320 0.000 0.000 0.257 78 K C -2.021 174.699 176.600 0.201 0.000 0.938 78 K CA -0.801 55.575 56.287 0.148 0.000 0.819 78 K CB 1.487 34.028 32.500 0.068 0.000 1.333 78 K HN 0.294 nan 8.250 nan 0.000 0.434 79 F N 1.839 121.766 119.950 -0.038 0.000 2.493 79 F HA 0.428 4.956 4.527 0.001 0.000 0.329 79 F C -1.314 174.354 175.800 -0.221 0.000 1.126 79 F CA -0.488 57.372 58.000 -0.234 0.000 0.937 79 F CB 1.651 40.471 39.000 -0.300 0.000 1.146 79 F HN 0.202 nan 8.300 nan 0.000 0.442 80 K N 6.812 126.643 120.400 -0.948 0.000 2.367 80 K HA 0.460 4.780 4.320 0.000 0.000 0.263 80 K C -2.778 173.085 176.600 -1.228 0.000 1.000 80 K CA -1.903 53.902 56.287 -0.803 0.000 0.891 80 K CB 1.041 33.281 32.500 -0.433 0.000 1.117 80 K HN 0.506 nan 8.250 nan 0.000 0.443 81 P HA 0.136 nan 4.420 nan 0.000 0.271 81 P C 0.449 177.473 177.300 -0.459 0.000 1.216 81 P CA 0.061 62.690 63.100 -0.786 0.000 0.776 81 P CB 0.698 32.200 31.700 -0.329 0.000 0.881 82 G N 1.342 109.934 108.800 -0.346 0.000 2.616 82 G HA2 0.368 4.328 3.960 0.000 0.000 0.268 82 G HA3 0.368 4.328 3.960 0.000 0.000 0.268 82 G C 1.294 176.118 174.900 -0.127 0.000 1.213 82 G CA 0.136 45.121 45.100 -0.192 0.000 0.926 82 G HN 0.522 nan 8.290 nan 0.000 0.523 83 K N -0.442 119.908 120.400 -0.083 0.000 2.002 83 K HA 0.077 4.397 4.320 0.000 0.000 0.209 83 K C 2.872 179.449 176.600 -0.038 0.000 1.048 83 K CA 2.335 58.588 56.287 -0.057 0.000 0.930 83 K CB -1.224 31.252 32.500 -0.040 0.000 0.714 83 K HN 1.030 nan 8.250 nan 0.000 0.438 84 A N 0.662 123.470 122.820 -0.020 0.000 1.892 84 A HA -0.033 4.287 4.320 0.000 0.000 0.218 84 A C 2.442 180.026 177.584 -0.000 0.000 1.188 84 A CA 1.965 54.002 52.037 0.001 0.000 0.631 84 A CB -0.547 18.467 19.000 0.024 0.000 0.822 84 A HN 0.618 nan 8.150 nan 0.000 0.447 85 L N -0.310 120.904 121.223 -0.014 0.000 2.046 85 L HA -0.106 4.234 4.340 0.000 0.000 0.208 85 L C 2.185 179.035 176.870 -0.034 0.000 1.077 85 L CA 2.238 57.065 54.840 -0.022 0.000 0.747 85 L CB -0.540 41.466 42.059 -0.088 0.000 0.896 85 L HN 0.349 nan 8.230 nan 0.000 0.432 86 K N -0.941 119.426 120.400 -0.055 0.000 2.152 86 K HA -0.152 4.168 4.320 0.000 0.000 0.206 86 K C 1.916 178.499 176.600 -0.028 0.000 1.048 86 K CA 1.544 57.801 56.287 -0.050 0.000 0.933 86 K CB 0.004 32.464 32.500 -0.066 0.000 0.721 86 K HN 0.359 nan 8.250 nan 0.000 0.447 87 E N 0.405 120.593 120.200 -0.021 0.000 2.170 87 E HA -0.090 4.260 4.350 0.000 0.000 0.191 87 E C 1.690 178.289 176.600 -0.002 0.000 0.981 87 E CA 0.857 57.251 56.400 -0.011 0.000 0.830 87 E CB 0.020 29.715 29.700 -0.008 0.000 0.775 87 E HN 0.284 nan 8.360 nan 0.000 0.470 88 K N 1.153 121.555 120.400 0.004 0.000 2.211 88 K HA -0.076 4.244 4.320 0.000 0.000 0.203 88 K C 1.842 178.449 176.600 0.011 0.000 1.050 88 K CA 1.304 57.599 56.287 0.013 0.000 0.945 88 K CB 0.049 32.565 32.500 0.027 0.000 0.732 88 K HN 0.326 nan 8.250 nan 0.000 0.451 89 V N -4.303 115.614 119.914 0.005 0.000 3.578 89 V HA 0.457 4.577 4.120 0.000 0.000 0.290 89 V C 0.039 176.133 176.094 0.000 0.000 1.376 89 V CA 0.391 62.694 62.300 0.005 0.000 1.083 89 V CB -0.473 31.353 31.823 0.005 0.000 0.911 89 V HN 0.200 nan 8.190 nan 0.000 0.433 90 K N 0.000 120.398 120.400 -0.003 0.000 2.780 90 K HA 0.000 4.320 4.320 0.000 0.000 0.191 90 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 90 K CB 0.000 nan 32.500 nan 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543