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 3l7p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRS DKLEDLKAAL VQSGFIKGMT ISQVLGFGXX XXXXXXXXXX DATA SEQUENCE XXXXTLLAKV KVEIVAHDAA VEEMITTISQ AVKTGXXXXG KIFVSPVDEI DATA SEQUENCE VRI 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 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.543 32.600 -0.095 0.000 1.302 2 K N 1.090 121.462 120.400 -0.047 0.000 2.477 2 K HA 0.559 4.879 4.320 -0.000 0.000 0.255 2 K C -1.138 175.441 176.600 -0.035 0.000 0.952 2 K CA -0.740 55.530 56.287 -0.029 0.000 0.826 2 K CB 3.351 35.840 32.500 -0.020 0.000 1.331 2 K HN 0.669 nan 8.250 nan 0.000 0.437 3 K N 2.461 122.851 120.400 -0.017 0.000 2.183 3 K HA 0.434 4.754 4.320 -0.000 0.000 0.274 3 K C -0.724 175.879 176.600 0.006 0.000 1.009 3 K CA -0.460 55.821 56.287 -0.010 0.000 0.888 3 K CB 0.634 33.136 32.500 0.003 0.000 1.078 3 K HN 0.499 nan 8.250 nan 0.000 0.459 4 I N 4.490 125.056 120.570 -0.007 0.000 2.355 4 I HA 0.188 4.358 4.170 -0.000 0.000 0.288 4 I C -0.442 175.684 176.117 0.015 0.000 0.999 4 I CA -0.469 60.829 61.300 -0.003 0.000 1.163 4 I CB 1.625 39.596 38.000 -0.048 0.000 1.316 4 I HN 0.584 nan 8.210 nan 0.000 0.454 5 E N 5.749 125.987 120.200 0.063 0.000 2.227 5 E HA 0.841 5.191 4.350 -0.000 0.000 0.268 5 E C -0.970 175.609 176.600 -0.036 0.000 0.907 5 E CA -1.146 55.299 56.400 0.075 0.000 0.786 5 E CB 2.580 32.408 29.700 0.213 0.000 1.191 5 E HN 0.588 nan 8.360 nan 0.000 0.411 6 A N 3.028 125.806 122.820 -0.069 0.000 2.408 6 A HA 0.487 4.807 4.320 -0.000 0.000 0.295 6 A C -1.157 176.361 177.584 -0.110 0.000 1.040 6 A CA -0.712 51.224 52.037 -0.168 0.000 0.707 6 A CB 0.881 19.805 19.000 -0.126 0.000 1.235 6 A HN 0.464 nan 8.150 nan 0.000 0.418 7 I N 4.371 124.848 120.570 -0.154 0.000 2.330 7 I HA 0.462 4.631 4.170 -0.000 0.000 0.289 7 I C -0.033 176.034 176.117 -0.083 0.000 1.001 7 I CA -0.210 61.047 61.300 -0.072 0.000 1.193 7 I CB 0.628 38.617 38.000 -0.019 0.000 1.345 7 I HN 0.725 nan 8.210 nan 0.000 0.461 8 I N 3.618 124.154 120.570 -0.057 0.000 2.934 8 I HA 0.598 4.768 4.170 -0.000 0.000 0.306 8 I C -0.071 176.024 176.117 -0.038 0.000 1.110 8 I CA -1.258 60.010 61.300 -0.052 0.000 1.019 8 I CB 1.950 39.921 38.000 -0.049 0.000 1.227 8 I HN 0.409 nan 8.210 nan 0.000 0.434 9 R N 2.761 123.241 120.500 -0.034 0.000 2.537 9 R HA 0.055 4.395 4.340 -0.000 0.000 0.281 9 R C 0.909 177.194 176.300 -0.025 0.000 0.988 9 R CA 0.008 56.091 56.100 -0.027 0.000 1.077 9 R CB 0.170 30.456 30.300 -0.022 0.000 0.932 9 R HN 0.735 nan 8.270 nan 0.000 0.409 10 S N 1.908 117.593 115.700 -0.025 0.000 2.400 10 S HA -0.150 4.320 4.470 -0.000 0.000 0.232 10 S C 1.322 175.912 174.600 -0.017 0.000 1.025 10 S CA 1.797 59.984 58.200 -0.022 0.000 0.993 10 S CB -0.166 63.021 63.200 -0.023 0.000 0.808 10 S HN 0.787 nan 8.310 nan 0.000 0.478 11 D N 0.294 120.684 120.400 -0.016 0.000 2.363 11 D HA -0.055 4.585 4.640 -0.000 0.000 0.226 11 D C 0.991 177.285 176.300 -0.011 0.000 1.020 11 D CA 0.488 54.481 54.000 -0.012 0.000 0.892 11 D CB -0.057 40.737 40.800 -0.011 0.000 0.900 11 D HN 0.174 nan 8.370 nan 0.000 0.531 12 K N 0.189 120.580 120.400 -0.014 0.000 2.387 12 K HA 0.111 4.431 4.320 -0.000 0.000 0.198 12 K C 1.698 178.291 176.600 -0.012 0.000 1.022 12 K CA -0.292 55.987 56.287 -0.013 0.000 1.128 12 K CB 0.233 32.722 32.500 -0.017 0.000 0.853 12 K HN 0.161 nan 8.250 nan 0.000 0.523 13 L N 1.915 123.131 121.223 -0.011 0.000 2.012 13 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 13 L C 2.206 179.073 176.870 -0.004 0.000 1.073 13 L CA 2.118 56.953 54.840 -0.009 0.000 0.748 13 L CB -0.377 41.677 42.059 -0.009 0.000 0.891 13 L HN 0.086 nan 8.230 nan 0.000 0.431 14 E N -0.290 119.908 120.200 -0.004 0.000 2.072 14 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 14 E C 1.864 178.464 176.600 0.001 0.000 0.985 14 E CA 1.617 58.016 56.400 -0.001 0.000 0.801 14 E CB -0.403 29.296 29.700 -0.001 0.000 0.750 14 E HN 0.549 nan 8.360 nan 0.000 0.452 15 D N -0.048 120.351 120.400 -0.001 0.000 2.123 15 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 15 D C 1.909 178.210 176.300 0.003 0.000 0.992 15 D CA 1.108 55.108 54.000 0.000 0.000 0.833 15 D CB -0.310 40.489 40.800 -0.003 0.000 0.954 15 D HN 0.235 nan 8.370 nan 0.000 0.455 16 L N 1.190 122.413 121.223 0.000 0.000 2.056 16 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 16 L C 2.072 178.950 176.870 0.012 0.000 1.078 16 L CA 1.701 56.542 54.840 0.003 0.000 0.749 16 L CB -0.486 41.570 42.059 -0.005 0.000 0.901 16 L HN -0.143 nan 8.230 nan 0.000 0.433 17 K N -0.550 119.856 120.400 0.011 0.000 2.044 17 K HA -0.216 4.103 4.320 -0.000 0.000 0.210 17 K C 1.882 178.494 176.600 0.021 0.000 1.049 17 K CA 1.695 57.992 56.287 0.016 0.000 0.927 17 K CB -0.218 32.289 32.500 0.011 0.000 0.713 17 K HN 0.464 nan 8.250 nan 0.000 0.443 18 A N 0.747 123.576 122.820 0.015 0.000 1.930 18 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 18 A C 2.282 179.879 177.584 0.021 0.000 1.176 18 A CA 1.436 53.482 52.037 0.015 0.000 0.632 18 A CB -0.582 18.424 19.000 0.009 0.000 0.819 18 A HN 0.470 nan 8.150 nan 0.000 0.445 19 A N 0.323 123.157 122.820 0.023 0.000 1.873 19 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 19 A C 2.139 179.756 177.584 0.056 0.000 1.193 19 A CA 1.804 53.861 52.037 0.032 0.000 0.629 19 A CB -0.797 18.219 19.000 0.027 0.000 0.826 19 A HN 0.491 nan 8.150 nan 0.000 0.447 20 L N -0.609 120.653 121.223 0.065 0.000 2.141 20 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 20 L C 2.488 179.408 176.870 0.084 0.000 1.094 20 L CA 0.842 55.747 54.840 0.110 0.000 0.763 20 L CB -0.663 41.460 42.059 0.107 0.000 0.908 20 L HN 0.243 nan 8.230 nan 0.000 0.437 21 V N -0.257 119.684 119.914 0.046 0.000 2.252 21 V HA -0.379 3.741 4.120 -0.000 0.000 0.249 21 V C 2.538 178.637 176.094 0.007 0.000 1.056 21 V CA 2.008 64.321 62.300 0.021 0.000 1.022 21 V CB -0.598 31.233 31.823 0.013 0.000 0.641 21 V HN 0.484 nan 8.190 nan 0.000 0.445 22 Q N -0.225 119.584 119.800 0.015 0.000 2.061 22 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 22 Q C 2.399 178.396 176.000 -0.006 0.000 0.984 22 Q CA 2.086 57.892 55.803 0.005 0.000 0.846 22 Q CB -0.257 28.489 28.738 0.015 0.000 0.902 22 Q HN 0.610 nan 8.270 nan 0.000 0.421 23 S N -0.932 114.786 115.700 0.031 0.000 2.474 23 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 23 S C 1.208 175.694 174.600 -0.190 0.000 0.997 23 S CA 0.725 58.950 58.200 0.042 0.000 0.949 23 S CB -0.013 63.364 63.200 0.295 0.000 0.766 23 S HN 0.689 nan 8.310 nan 0.000 0.517 24 G N 0.356 109.053 108.800 -0.170 0.000 2.160 24 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.251 24 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.251 24 G C 0.308 174.962 174.900 -0.409 0.000 1.008 24 G CA 0.239 45.165 45.100 -0.290 0.000 0.724 24 G HN 0.534 nan 8.290 nan 0.000 0.514 25 F N -0.941 119.017 119.950 0.013 0.000 2.704 25 F HA 0.406 4.933 4.527 -0.000 0.000 0.304 25 F C 2.225 178.032 175.800 0.012 0.000 1.094 25 F CA -0.214 57.796 58.000 0.017 0.000 1.275 25 F CB -0.049 38.961 39.000 0.018 0.000 1.073 25 F HN 0.218 nan 8.300 nan 0.000 0.586 26 I N 1.250 121.903 120.570 0.139 0.000 2.185 26 I HA -0.335 3.835 4.170 -0.000 0.000 0.246 26 I C 2.102 178.264 176.117 0.075 0.000 1.088 26 I CA 1.820 63.174 61.300 0.090 0.000 1.347 26 I CB -0.401 37.628 38.000 0.049 0.000 1.041 26 I HN 0.015 nan 8.210 nan 0.000 0.415 27 K N -0.197 120.242 120.400 0.065 0.000 2.211 27 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 27 K C 1.889 178.527 176.600 0.062 0.000 1.047 27 K CA 1.185 57.503 56.287 0.052 0.000 0.935 27 K CB -0.607 31.916 32.500 0.039 0.000 0.728 27 K HN 0.554 nan 8.250 nan 0.000 0.452 28 G N 0.656 109.513 108.800 0.095 0.000 2.920 28 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.208 28 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.208 28 G C 0.337 175.267 174.900 0.050 0.000 1.159 28 G CA -0.310 44.837 45.100 0.078 0.000 0.784 28 G HN 0.141 nan 8.290 nan 0.000 0.535 29 M N 1.408 121.039 119.600 0.051 0.000 2.264 29 M HA 0.477 4.957 4.480 -0.000 0.000 0.352 29 M C -1.037 175.276 176.300 0.022 0.000 1.173 29 M CA -0.042 55.278 55.300 0.033 0.000 1.075 29 M CB 1.633 34.255 32.600 0.037 0.000 1.621 29 M HN -0.119 nan 8.290 nan 0.000 0.457 30 T N 5.882 120.445 114.554 0.015 0.000 2.829 30 T HA 0.670 5.020 4.350 -0.000 0.000 0.280 30 T C -0.964 173.741 174.700 0.009 0.000 0.999 30 T CA -0.571 61.536 62.100 0.011 0.000 0.983 30 T CB 1.060 69.934 68.868 0.010 0.000 0.968 30 T HN 0.661 nan 8.240 nan 0.000 0.446 31 I N 1.475 122.049 120.570 0.007 0.000 2.509 31 I HA 0.877 5.047 4.170 -0.000 0.000 0.293 31 I C -0.249 175.869 176.117 0.002 0.000 1.020 31 I CA -0.276 61.026 61.300 0.004 0.000 1.088 31 I CB 2.128 40.129 38.000 0.002 0.000 1.267 31 I HN 0.611 nan 8.210 nan 0.000 0.430 32 S N 3.822 119.523 115.700 0.001 0.000 2.732 32 S HA 0.664 5.134 4.470 -0.000 0.000 0.293 32 S C -0.979 173.618 174.600 -0.006 0.000 1.159 32 S CA -1.034 57.165 58.200 -0.001 0.000 0.847 32 S CB 1.461 64.662 63.200 0.002 0.000 1.169 32 S HN 0.780 nan 8.310 nan 0.000 0.501 33 Q N 0.300 120.095 119.800 -0.009 0.000 2.309 33 Q HA 0.746 5.086 4.340 -0.000 0.000 0.264 33 Q C -0.663 175.324 176.000 -0.021 0.000 1.008 33 Q CA -0.986 54.806 55.803 -0.017 0.000 0.853 33 Q CB 2.091 30.817 28.738 -0.019 0.000 1.314 33 Q HN 0.719 nan 8.270 nan 0.000 0.448 34 V N -0.907 118.988 119.914 -0.032 0.000 3.158 34 V HA 0.662 4.782 4.120 -0.000 0.000 0.311 34 V C -1.405 174.639 176.094 -0.083 0.000 1.181 34 V CA -1.178 61.097 62.300 -0.042 0.000 1.054 34 V CB 1.733 33.543 31.823 -0.022 0.000 1.085 34 V HN 0.560 nan 8.190 nan 0.000 0.446 35 L N 1.661 122.810 121.223 -0.123 0.000 2.307 35 L HA 0.946 5.286 4.340 -0.000 0.000 0.284 35 L C 0.546 177.187 176.870 -0.380 0.000 1.023 35 L CA 0.906 55.602 54.840 -0.241 0.000 0.810 35 L CB 1.067 42.968 42.059 -0.262 0.000 1.231 35 L HN 1.182 nan 8.230 nan 0.000 0.423 36 G N 2.181 110.713 108.800 -0.447 0.000 3.209 36 G HA2 0.713 4.673 3.960 -0.000 0.000 0.236 36 G HA3 0.713 4.673 3.960 -0.000 0.000 0.236 36 G C -1.656 172.736 174.900 -0.847 0.000 1.329 36 G CA -0.363 44.441 45.100 -0.495 0.000 1.015 36 G HN 0.269 nan 8.290 nan 0.000 0.571 37 F N -1.165 118.795 119.950 0.017 0.000 2.588 37 F HA 0.661 5.188 4.527 -0.000 0.000 0.314 37 F C 0.496 176.304 175.800 0.013 0.000 1.134 37 F CA -0.529 57.480 58.000 0.013 0.000 0.961 37 F CB 2.339 41.347 39.000 0.013 0.000 1.239 37 F HN 0.794 nan 8.300 nan 0.000 0.448 56 L N 4.001 125.284 121.223 0.099 0.000 2.305 56 L HA 0.676 5.016 4.340 -0.000 0.000 0.284 56 L C -1.096 175.733 176.870 -0.068 0.000 1.013 56 L CA -0.845 54.000 54.840 0.008 0.000 0.819 56 L CB 1.081 43.149 42.059 0.016 0.000 1.227 56 L HN 0.519 nan 8.230 nan 0.000 0.417 57 L N 3.780 124.903 121.223 -0.166 0.000 2.341 57 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 57 L C 0.098 176.884 176.870 -0.139 0.000 1.005 57 L CA -0.582 54.185 54.840 -0.122 0.000 0.818 57 L CB 2.008 44.009 42.059 -0.096 0.000 1.259 57 L HN 0.605 nan 8.230 nan 0.000 0.418 58 A N 4.054 126.821 122.820 -0.087 0.000 2.310 58 A HA 0.545 4.865 4.320 -0.000 0.000 0.300 58 A C -0.331 177.215 177.584 -0.064 0.000 1.269 58 A CA -0.490 51.502 52.037 -0.075 0.000 0.909 58 A CB 0.060 19.030 19.000 -0.050 0.000 1.144 58 A HN 0.552 nan 8.150 nan 0.000 0.540 59 K N 1.393 121.753 120.400 -0.068 0.000 2.185 59 K HA 0.633 4.953 4.320 -0.000 0.000 0.240 59 K C -0.888 175.691 176.600 -0.036 0.000 0.983 59 K CA -0.706 55.551 56.287 -0.049 0.000 0.873 59 K CB 2.146 34.617 32.500 -0.050 0.000 1.118 59 K HN 0.353 nan 8.250 nan 0.000 0.441 60 V N 1.644 121.541 119.914 -0.029 0.000 2.459 60 V HA 0.291 4.411 4.120 -0.000 0.000 0.295 60 V C -0.175 175.909 176.094 -0.018 0.000 1.029 60 V CA -0.749 61.538 62.300 -0.021 0.000 0.874 60 V CB 1.644 33.455 31.823 -0.020 0.000 0.985 60 V HN 0.619 nan 8.190 nan 0.000 0.438 61 K N 4.195 124.589 120.400 -0.009 0.000 2.274 61 K HA 0.744 5.064 4.320 -0.000 0.000 0.262 61 K C -1.684 174.916 176.600 0.001 0.000 0.961 61 K CA -0.450 55.837 56.287 0.001 0.000 0.833 61 K CB 1.961 34.473 32.500 0.019 0.000 1.102 61 K HN 0.454 nan 8.250 nan 0.000 0.436 62 V N 3.832 123.744 119.914 -0.004 0.000 2.555 62 V HA 0.370 4.490 4.120 -0.000 0.000 0.302 62 V C -0.801 175.294 176.094 0.002 0.000 1.038 62 V CA -0.666 61.630 62.300 -0.005 0.000 0.887 62 V CB 1.748 33.560 31.823 -0.018 0.000 0.991 62 V HN 0.871 nan 8.190 nan 0.000 0.434 63 E N 3.791 123.995 120.200 0.005 0.000 2.272 63 E HA 0.697 5.047 4.350 -0.000 0.000 0.269 63 E C -1.332 175.268 176.600 -0.001 0.000 0.877 63 E CA -0.632 55.772 56.400 0.008 0.000 0.755 63 E CB 3.144 32.853 29.700 0.014 0.000 1.192 63 E HN 0.598 nan 8.360 nan 0.000 0.422 64 I N 1.812 122.376 120.570 -0.011 0.000 2.680 64 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 64 I C -1.793 174.303 176.117 -0.036 0.000 1.244 64 I CA -0.739 60.548 61.300 -0.022 0.000 1.042 64 I CB 1.648 39.626 38.000 -0.037 0.000 1.277 64 I HN 0.291 nan 8.210 nan 0.000 0.423 65 V N 7.428 127.319 119.914 -0.038 0.000 2.383 65 V HA 0.872 4.992 4.120 -0.000 0.000 0.275 65 V C 0.334 176.372 176.094 -0.094 0.000 1.036 65 V CA 0.049 62.314 62.300 -0.059 0.000 0.889 65 V CB 0.962 32.753 31.823 -0.053 0.000 0.985 65 V HN 0.851 nan 8.190 nan 0.000 0.459 66 A N 3.615 126.365 122.820 -0.117 0.000 2.423 66 A HA 0.779 5.099 4.320 -0.000 0.000 0.304 66 A C -0.780 176.718 177.584 -0.144 0.000 1.104 66 A CA -0.733 51.223 52.037 -0.134 0.000 0.757 66 A CB 0.808 19.713 19.000 -0.158 0.000 1.313 66 A HN 0.899 nan 8.150 nan 0.000 0.423 67 H N -0.080 118.981 119.070 -0.014 0.000 2.790 67 H HA 0.116 4.672 4.556 -0.000 0.000 0.358 67 H C 0.744 176.062 175.328 -0.016 0.000 1.103 67 H CA 1.360 57.410 56.048 0.004 0.000 1.426 67 H CB 0.823 30.606 29.762 0.035 0.000 1.424 67 H HN 0.926 nan 8.280 nan 0.000 0.599 68 D N 2.092 122.557 120.400 0.108 0.000 2.190 68 D HA -0.195 4.444 4.640 -0.000 0.000 0.200 68 D C 1.856 178.186 176.300 0.050 0.000 0.992 68 D CA 1.495 55.526 54.000 0.051 0.000 0.854 68 D CB 0.035 40.861 40.800 0.043 0.000 0.936 68 D HN 0.664 nan 8.370 nan 0.000 0.462 69 A N -0.266 122.601 122.820 0.078 0.000 2.119 69 A HA 0.245 4.565 4.320 -0.000 0.000 0.217 69 A C 2.119 179.728 177.584 0.041 0.000 1.153 69 A CA 1.328 53.394 52.037 0.049 0.000 0.692 69 A CB -0.396 18.629 19.000 0.041 0.000 0.799 69 A HN 0.316 nan 8.150 nan 0.000 0.458 70 A N -0.858 121.986 122.820 0.039 0.000 2.195 70 A HA 0.331 4.651 4.320 -0.000 0.000 0.210 70 A C 1.875 179.390 177.584 -0.115 0.000 1.165 70 A CA 0.790 52.805 52.037 -0.038 0.000 0.806 70 A CB -0.322 18.623 19.000 -0.091 0.000 0.847 70 A HN 0.238 nan 8.150 nan 0.000 0.482 71 V N 0.321 120.194 119.914 -0.068 0.000 2.343 71 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 71 V C 2.532 178.588 176.094 -0.063 0.000 1.051 71 V CA 2.150 64.406 62.300 -0.074 0.000 1.036 71 V CB -0.559 31.241 31.823 -0.039 0.000 0.654 71 V HN 0.518 nan 8.190 nan 0.000 0.451 72 E N -0.103 120.075 120.200 -0.037 0.000 2.051 72 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 72 E C 2.236 178.818 176.600 -0.031 0.000 0.991 72 E CA 1.529 57.914 56.400 -0.026 0.000 0.799 72 E CB -0.160 29.534 29.700 -0.009 0.000 0.748 72 E HN 0.749 nan 8.360 nan 0.000 0.449 73 E N 0.161 120.342 120.200 -0.031 0.000 2.031 73 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 73 E C 2.144 178.710 176.600 -0.056 0.000 0.994 73 E CA 1.212 57.601 56.400 -0.018 0.000 0.800 73 E CB -0.047 29.665 29.700 0.020 0.000 0.752 73 E HN 0.029 nan 8.360 nan 0.000 0.447 74 M N 0.667 120.185 119.600 -0.136 0.000 2.082 74 M HA -0.185 4.295 4.480 -0.000 0.000 0.258 74 M C 2.030 178.276 176.300 -0.091 0.000 1.069 74 M CA 1.538 56.743 55.300 -0.158 0.000 1.102 74 M CB -0.239 32.226 32.600 -0.224 0.000 1.336 74 M HN 0.210 nan 8.290 nan 0.000 0.404 75 I N -1.177 119.348 120.570 -0.076 0.000 2.163 75 I HA -0.365 3.805 4.170 -0.000 0.000 0.243 75 I C 2.026 178.116 176.117 -0.044 0.000 1.085 75 I CA 1.748 63.013 61.300 -0.059 0.000 1.347 75 I CB -0.747 37.224 38.000 -0.048 0.000 1.044 75 I HN 0.337 nan 8.210 nan 0.000 0.408 76 T N -0.217 114.318 114.554 -0.033 0.000 2.708 76 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 76 T C 1.902 176.593 174.700 -0.014 0.000 1.037 76 T CA 2.037 64.126 62.100 -0.018 0.000 1.146 76 T CB -0.403 68.460 68.868 -0.007 0.000 0.865 76 T HN 0.367 nan 8.240 nan 0.000 0.435 77 T N 2.145 116.693 114.554 -0.010 0.000 2.684 77 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 77 T C 1.983 176.677 174.700 -0.010 0.000 1.036 77 T CA 1.113 63.214 62.100 0.003 0.000 1.148 77 T CB -0.447 68.434 68.868 0.022 0.000 0.863 77 T HN 0.312 nan 8.240 nan 0.000 0.436 78 I N 0.803 121.356 120.570 -0.028 0.000 2.202 78 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 78 I C 2.758 178.853 176.117 -0.036 0.000 1.091 78 I CA 0.942 62.220 61.300 -0.036 0.000 1.368 78 I CB -0.352 37.614 38.000 -0.056 0.000 1.058 78 I HN 0.153 nan 8.210 nan 0.000 0.410 79 S N 0.083 115.760 115.700 -0.039 0.000 2.356 79 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 79 S C 2.000 176.585 174.600 -0.025 0.000 1.032 79 S CA 1.174 59.352 58.200 -0.037 0.000 1.005 79 S CB -0.237 62.942 63.200 -0.035 0.000 0.867 79 S HN 0.408 nan 8.310 nan 0.000 0.449 80 Q N 0.683 120.473 119.800 -0.017 0.000 2.079 80 Q HA 0.018 4.358 4.340 -0.000 0.000 0.200 80 Q C 2.503 178.497 176.000 -0.009 0.000 0.974 80 Q CA 1.389 57.186 55.803 -0.010 0.000 0.840 80 Q CB -0.554 28.181 28.738 -0.004 0.000 0.898 80 Q HN 0.576 nan 8.270 nan 0.000 0.430 81 A N -0.031 122.783 122.820 -0.009 0.000 1.969 81 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 81 A C 2.211 179.787 177.584 -0.012 0.000 1.169 81 A CA 1.337 53.370 52.037 -0.007 0.000 0.635 81 A CB -0.149 18.849 19.000 -0.004 0.000 0.810 81 A HN 0.211 nan 8.150 nan 0.000 0.445 82 V N 0.457 120.359 119.914 -0.019 0.000 3.431 82 V HA 0.000 4.120 4.120 -0.000 0.000 0.253 82 V C 1.113 177.194 176.094 -0.022 0.000 1.184 82 V CA 0.846 63.132 62.300 -0.024 0.000 1.104 82 V CB -0.393 31.410 31.823 -0.034 0.000 0.799 82 V HN 0.711 nan 8.190 nan 0.000 0.462 83 K N 1.241 121.628 120.400 -0.021 0.000 2.258 83 K HA 0.166 4.486 4.320 -0.000 0.000 0.264 83 K C 0.583 177.174 176.600 -0.014 0.000 1.007 83 K CA 0.791 57.066 56.287 -0.020 0.000 0.941 83 K CB 0.903 33.392 32.500 -0.019 0.000 0.966 83 K HN 0.257 nan 8.250 nan 0.000 0.480 84 T N -2.195 112.351 114.554 -0.013 0.000 3.186 84 T HA 0.333 4.683 4.350 -0.000 0.000 0.292 84 T C 0.667 175.362 174.700 -0.008 0.000 0.915 84 T CA 0.096 62.191 62.100 -0.010 0.000 0.902 84 T CB -0.019 68.843 68.868 -0.009 0.000 1.192 84 T HN 1.187 nan 8.240 nan 0.000 0.563 91 K N -1.111 119.170 120.400 -0.198 0.000 2.536 91 K HA 0.767 5.087 4.320 -0.000 0.000 0.269 91 K C -1.770 174.498 176.600 -0.554 0.000 0.965 91 K CA -0.940 55.146 56.287 -0.335 0.000 0.860 91 K CB 2.371 34.670 32.500 -0.335 0.000 1.423 91 K HN 0.491 nan 8.250 nan 0.000 0.438 92 I N 1.689 121.920 120.570 -0.565 0.000 2.466 92 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 92 I C -1.314 174.507 176.117 -0.493 0.000 1.026 92 I CA -0.949 60.054 61.300 -0.495 0.000 1.078 92 I CB 1.365 39.231 38.000 -0.224 0.000 1.249 92 I HN 0.446 nan 8.210 nan 0.000 0.429 93 F N 5.328 125.269 119.950 -0.016 0.000 2.458 93 F HA 0.585 5.112 4.527 -0.000 0.000 0.336 93 F C -0.007 175.781 175.800 -0.020 0.000 1.114 93 F CA -1.118 56.873 58.000 -0.015 0.000 0.987 93 F CB 1.640 40.633 39.000 -0.011 0.000 1.130 93 F HN -0.045 nan 8.300 nan 0.000 0.458 94 V N 2.622 122.629 119.914 0.156 0.000 2.417 94 V HA 0.699 4.819 4.120 -0.000 0.000 0.291 94 V C -0.360 175.775 176.094 0.069 0.000 1.024 94 V CA -0.606 61.739 62.300 0.075 0.000 0.861 94 V CB 1.456 33.300 31.823 0.034 0.000 0.985 94 V HN 0.875 nan 8.190 nan 0.000 0.436 95 S N 5.580 121.308 115.700 0.046 0.000 2.632 95 S HA 0.801 5.271 4.470 -0.000 0.000 0.289 95 S C -3.152 171.453 174.600 0.008 0.000 1.115 95 S CA -1.694 56.520 58.200 0.025 0.000 0.889 95 S CB 2.692 65.903 63.200 0.018 0.000 1.116 95 S HN 0.486 nan 8.310 nan 0.000 0.486 96 P HA 0.457 nan 4.420 nan 0.000 0.277 96 P C -1.130 176.165 177.300 -0.007 0.000 1.240 96 P CA -0.548 62.551 63.100 -0.003 0.000 0.798 96 P CB 0.889 32.588 31.700 -0.002 0.000 0.979 97 V N 2.815 122.723 119.914 -0.011 0.000 2.483 97 V HA 0.115 4.235 4.120 -0.000 0.000 0.297 97 V C 0.863 176.950 176.094 -0.012 0.000 1.027 97 V CA -0.245 62.047 62.300 -0.015 0.000 0.855 97 V CB 1.473 33.282 31.823 -0.025 0.000 0.995 97 V HN 0.461 nan 8.190 nan 0.000 0.424 98 D N 3.031 123.425 120.400 -0.009 0.000 2.097 98 D HA -0.049 4.591 4.640 -0.000 0.000 0.195 98 D C 0.724 177.020 176.300 -0.006 0.000 0.989 98 D CA 1.395 55.391 54.000 -0.006 0.000 0.827 98 D CB 0.487 41.284 40.800 -0.005 0.000 0.966 98 D HN 0.893 nan 8.370 nan 0.000 0.456 99 E N -0.957 119.237 120.200 -0.010 0.000 2.416 99 E HA 0.497 4.846 4.350 -0.000 0.000 0.280 99 E C -1.201 175.389 176.600 -0.016 0.000 1.055 99 E CA -0.829 55.565 56.400 -0.010 0.000 0.825 99 E CB 1.822 31.519 29.700 -0.004 0.000 1.312 99 E HN 0.006 nan 8.360 nan 0.000 0.452 100 I N 1.231 121.790 120.570 -0.019 0.000 2.509 100 I HA 0.504 4.674 4.170 -0.000 0.000 0.293 100 I C -1.628 174.483 176.117 -0.009 0.000 1.020 100 I CA -1.042 60.246 61.300 -0.021 0.000 1.088 100 I CB 1.712 39.688 38.000 -0.041 0.000 1.267 100 I HN 0.446 nan 8.210 nan 0.000 0.430 101 V N 7.346 127.257 119.914 -0.005 0.000 2.409 101 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 101 V C -0.174 175.922 176.094 0.003 0.000 1.020 101 V CA -0.741 61.560 62.300 0.001 0.000 0.848 101 V CB 1.475 33.299 31.823 0.002 0.000 0.990 101 V HN 0.677 nan 8.190 nan 0.000 0.430 102 R N 5.032 125.536 120.500 0.007 0.000 2.265 102 R HA 0.560 4.900 4.340 -0.000 0.000 0.314 102 R C -0.357 175.949 176.300 0.009 0.000 1.053 102 R CA -0.408 55.697 56.100 0.009 0.000 0.931 102 R CB 1.062 31.371 30.300 0.016 0.000 1.024 102 R HN 0.552 nan 8.270 nan 0.000 0.457 103 I N 0.000 120.574 120.570 0.007 0.000 2.984 103 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 103 I CA 0.000 61.304 61.300 0.006 0.000 1.566 103 I CB 0.000 38.003 38.000 0.005 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494