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 3m3j_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 0.000 1 M C 0.000 176.228 176.300 -0.120 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.000 1 M CB 0.000 32.558 32.600 -0.071 0.000 0.000 2 Q N 2.666 122.370 119.800 -0.160 0.000 2.241 2 Q HA 0.828 5.167 4.340 -0.001 0.000 0.254 2 Q C -1.227 174.536 176.000 -0.395 0.000 0.917 2 Q CA -0.766 54.870 55.803 -0.279 0.000 0.919 2 Q CB 1.537 30.092 28.738 -0.304 0.000 1.237 2 Q HN 0.665 nan 8.270 nan 0.000 0.434 3 I N -0.853 119.440 120.570 -0.461 0.000 3.002 3 I HA 0.623 4.792 4.170 -0.001 0.000 0.310 3 I C -1.355 174.363 176.117 -0.664 0.000 1.087 3 I CA -1.228 59.778 61.300 -0.491 0.000 1.017 3 I CB 1.770 39.633 38.000 -0.229 0.000 1.226 3 I HN 0.424 nan 8.210 nan 0.000 0.443 4 F N 2.733 122.662 119.950 -0.034 0.000 2.469 4 F HA 0.688 5.215 4.527 -0.001 0.000 0.332 4 F C -0.226 175.536 175.800 -0.064 0.000 1.103 4 F CA -1.033 56.941 58.000 -0.043 0.000 0.979 4 F CB 2.094 41.069 39.000 -0.041 0.000 1.137 4 F HN 0.103 nan 8.300 nan 0.000 0.463 5 V N 3.372 123.345 119.914 0.098 0.000 2.444 5 V HA 0.400 4.519 4.120 -0.001 0.000 0.294 5 V C -0.458 175.637 176.094 0.002 0.000 1.022 5 V CA -1.090 61.220 62.300 0.016 0.000 0.850 5 V CB 1.664 33.490 31.823 0.005 0.000 0.992 5 V HN 0.662 nan 8.190 nan 0.000 0.426 6 K N 2.761 123.108 120.400 -0.088 0.000 2.270 6 K HA 0.633 4.952 4.320 -0.001 0.000 0.255 6 K C 0.057 176.673 176.600 0.027 0.000 0.936 6 K CA -0.581 55.661 56.287 -0.074 0.000 0.809 6 K CB 2.343 34.721 32.500 -0.203 0.000 1.131 6 K HN 0.826 nan 8.250 nan 0.000 0.427 7 T N -0.980 113.614 114.554 0.067 0.000 2.881 7 T HA 0.291 4.640 4.350 -0.001 0.000 0.278 7 T C 1.258 176.038 174.700 0.132 0.000 0.982 7 T CA -0.804 61.355 62.100 0.099 0.000 0.989 7 T CB 0.605 69.508 68.868 0.058 0.000 1.058 7 T HN 0.454 nan 8.240 nan 0.000 0.529 8 L N 0.794 122.082 121.223 0.108 0.000 2.478 8 L HA 0.068 4.407 4.340 -0.001 0.000 0.223 8 L C 2.527 179.424 176.870 0.045 0.000 1.140 8 L CA 0.834 55.719 54.840 0.074 0.000 0.842 8 L CB -0.517 41.558 42.059 0.026 0.000 0.953 8 L HN 0.957 nan 8.230 nan 0.000 0.452 9 T N -3.847 110.731 114.554 0.041 0.000 3.169 9 T HA 0.258 4.608 4.350 -0.001 0.000 0.250 9 T C 1.375 176.090 174.700 0.026 0.000 1.111 9 T CA 0.420 62.536 62.100 0.027 0.000 1.010 9 T CB 0.456 69.337 68.868 0.022 0.000 0.984 9 T HN 0.413 nan 8.240 nan 0.000 0.537 10 G N 1.228 110.049 108.800 0.035 0.000 2.157 10 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.239 10 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.239 10 G C -0.095 174.817 174.900 0.020 0.000 0.982 10 G CA -0.035 45.081 45.100 0.027 0.000 0.650 10 G HN 0.767 nan 8.290 nan 0.000 0.527 11 K N 1.192 121.607 120.400 0.025 0.000 2.258 11 K HA 0.554 4.873 4.320 -0.001 0.000 0.284 11 K C -0.331 176.283 176.600 0.023 0.000 1.051 11 K CA 0.038 56.338 56.287 0.022 0.000 0.923 11 K CB 0.490 33.004 32.500 0.023 0.000 1.046 11 K HN 0.049 nan 8.250 nan 0.000 0.474 12 T N 5.255 119.823 114.554 0.023 0.000 2.779 12 T HA 0.420 4.769 4.350 -0.001 0.000 0.280 12 T C -0.203 174.533 174.700 0.061 0.000 0.987 12 T CA -0.574 61.548 62.100 0.038 0.000 0.966 12 T CB 0.483 69.365 68.868 0.023 0.000 0.933 12 T HN 0.440 nan 8.240 nan 0.000 0.442 13 I N 2.815 123.428 120.570 0.072 0.000 2.354 13 I HA 0.323 4.492 4.170 -0.001 0.000 0.292 13 I C 0.325 176.496 176.117 0.090 0.000 0.989 13 I CA -0.634 60.702 61.300 0.061 0.000 1.188 13 I CB 1.643 39.661 38.000 0.030 0.000 1.342 13 I HN 0.486 nan 8.210 nan 0.000 0.457 14 T N 7.407 122.004 114.554 0.073 0.000 2.767 14 T HA 0.627 4.976 4.350 -0.001 0.000 0.284 14 T C -0.210 174.454 174.700 -0.060 0.000 0.973 14 T CA -0.433 61.679 62.100 0.019 0.000 0.996 14 T CB 0.716 69.630 68.868 0.076 0.000 0.927 14 T HN 0.271 nan 8.240 nan 0.000 0.456 15 L N 2.230 123.372 121.223 -0.134 0.000 2.354 15 L HA 0.627 4.966 4.340 -0.001 0.000 0.269 15 L C -0.039 176.748 176.870 -0.137 0.000 1.005 15 L CA -1.208 53.567 54.840 -0.110 0.000 0.819 15 L CB 1.973 43.978 42.059 -0.090 0.000 1.311 15 L HN 0.420 nan 8.230 nan 0.000 0.423 16 E N 1.932 122.076 120.200 -0.094 0.000 2.115 16 E HA 0.502 4.851 4.350 -0.001 0.000 0.282 16 E C -0.989 175.566 176.600 -0.075 0.000 0.987 16 E CA -0.316 56.032 56.400 -0.087 0.000 0.797 16 E CB 1.262 30.926 29.700 -0.061 0.000 1.086 16 E HN 0.386 nan 8.360 nan 0.000 0.397 17 V N 0.765 120.630 119.914 -0.083 0.000 3.160 17 V HA 0.701 4.820 4.120 -0.001 0.000 0.310 17 V C -0.693 175.365 176.094 -0.061 0.000 1.181 17 V CA -0.998 61.260 62.300 -0.069 0.000 1.047 17 V CB 2.232 34.007 31.823 -0.080 0.000 1.068 17 V HN 0.425 nan 8.190 nan 0.000 0.441 18 E N 1.240 121.410 120.200 -0.050 0.000 2.207 18 E HA 0.493 4.842 4.350 -0.001 0.000 0.270 18 E C -2.275 174.299 176.600 -0.044 0.000 0.927 18 E CA -2.350 54.024 56.400 -0.043 0.000 0.799 18 E CB 1.984 31.665 29.700 -0.033 0.000 1.172 18 E HN 0.471 nan 8.360 nan 0.000 0.404 19 P HA -0.174 nan 4.420 nan 0.000 0.217 19 P C 1.097 178.378 177.300 -0.033 0.000 1.148 19 P CA 1.578 64.655 63.100 -0.039 0.000 0.828 19 P CB 0.255 31.934 31.700 -0.033 0.000 0.783 20 S N -2.745 112.938 115.700 -0.029 0.000 2.561 20 S HA -0.014 4.456 4.470 -0.001 0.000 0.225 20 S C 0.761 175.349 174.600 -0.021 0.000 0.977 20 S CA 0.072 58.257 58.200 -0.025 0.000 0.926 20 S CB -0.860 62.327 63.200 -0.022 0.000 0.769 20 S HN 0.037 nan 8.310 nan 0.000 0.533 21 D N 3.749 124.135 120.400 -0.023 0.000 2.424 21 D HA 0.163 4.802 4.640 -0.001 0.000 0.244 21 D C 0.712 177.008 176.300 -0.007 0.000 1.134 21 D CA 0.557 54.546 54.000 -0.018 0.000 0.881 21 D CB 1.385 42.169 40.800 -0.026 0.000 1.191 21 D HN 0.512 nan 8.370 nan 0.000 0.445 22 T N -0.277 114.277 114.554 -0.000 0.000 2.788 22 T HA 0.127 4.476 4.350 -0.001 0.000 0.287 22 T C 1.896 176.610 174.700 0.024 0.000 1.007 22 T CA -0.898 61.212 62.100 0.017 0.000 1.005 22 T CB 0.807 69.683 68.868 0.015 0.000 1.012 22 T HN 0.120 nan 8.240 nan 0.000 0.530 23 I N 0.391 120.992 120.570 0.052 0.000 2.226 23 I HA -0.091 4.078 4.170 -0.001 0.000 0.245 23 I C 2.577 178.706 176.117 0.021 0.000 1.100 23 I CA 1.450 62.774 61.300 0.041 0.000 1.374 23 I CB -1.644 36.398 38.000 0.069 0.000 1.057 23 I HN 0.830 nan 8.210 nan 0.000 0.413 24 E N 1.610 121.824 120.200 0.023 0.000 2.085 24 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 24 E C 1.881 178.484 176.600 0.005 0.000 0.994 24 E CA 1.530 57.938 56.400 0.013 0.000 0.801 24 E CB -0.126 29.582 29.700 0.014 0.000 0.743 24 E HN 0.376 nan 8.360 nan 0.000 0.453 25 N N -0.383 118.318 118.700 0.002 0.000 2.166 25 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 25 N C 1.761 177.265 175.510 -0.010 0.000 1.019 25 N CA 1.363 54.410 53.050 -0.005 0.000 0.856 25 N CB -0.382 38.100 38.487 -0.009 0.000 0.993 25 N HN 0.092 nan 8.380 nan 0.000 0.426 26 V N 1.486 121.393 119.914 -0.011 0.000 2.307 26 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 26 V C 2.141 178.228 176.094 -0.012 0.000 1.045 26 V CA 1.438 63.726 62.300 -0.019 0.000 1.024 26 V CB -0.375 31.433 31.823 -0.026 0.000 0.651 26 V HN 0.307 nan 8.190 nan 0.000 0.449 27 K N 0.318 120.715 120.400 -0.005 0.000 2.063 27 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 27 K C 2.286 178.885 176.600 -0.002 0.000 1.048 27 K CA 1.586 57.873 56.287 -0.001 0.000 0.928 27 K CB -0.438 32.065 32.500 0.004 0.000 0.713 27 K HN 0.492 nan 8.250 nan 0.000 0.442 28 A N 1.749 124.568 122.820 -0.003 0.000 1.933 28 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 28 A C 1.874 179.454 177.584 -0.006 0.000 1.175 28 A CA 1.483 53.518 52.037 -0.004 0.000 0.628 28 A CB -0.245 18.753 19.000 -0.004 0.000 0.814 28 A HN 0.206 nan 8.150 nan 0.000 0.444 29 K N -0.510 119.884 120.400 -0.010 0.000 2.097 29 K HA 0.011 4.330 4.320 -0.001 0.000 0.205 29 K C 1.717 178.311 176.600 -0.011 0.000 1.050 29 K CA 1.343 57.622 56.287 -0.014 0.000 0.938 29 K CB -0.295 32.192 32.500 -0.022 0.000 0.718 29 K HN 0.529 nan 8.250 nan 0.000 0.442 30 I N 1.100 121.665 120.570 -0.008 0.000 2.252 30 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 30 I C 2.791 178.908 176.117 -0.000 0.000 1.102 30 I CA 1.154 62.452 61.300 -0.003 0.000 1.385 30 I CB -0.187 37.812 38.000 -0.001 0.000 1.064 30 I HN 0.261 nan 8.210 nan 0.000 0.414 31 Q N 0.917 120.717 119.800 -0.000 0.000 2.084 31 Q HA -0.257 4.082 4.340 -0.001 0.000 0.202 31 Q C 1.673 177.673 176.000 0.000 0.000 0.978 31 Q CA 1.914 57.717 55.803 0.001 0.000 0.844 31 Q CB 0.057 28.795 28.738 0.001 0.000 0.898 31 Q HN 0.427 nan 8.270 nan 0.000 0.426 32 D N 0.136 120.535 120.400 -0.002 0.000 2.144 32 D HA -0.129 4.510 4.640 -0.001 0.000 0.199 32 D C 1.602 177.901 176.300 -0.002 0.000 0.984 32 D CA 1.148 55.146 54.000 -0.002 0.000 0.834 32 D CB 0.025 40.822 40.800 -0.005 0.000 0.955 32 D HN 0.228 nan 8.370 nan 0.000 0.465 33 K N -0.122 120.277 120.400 -0.002 0.000 2.137 33 K HA -0.016 4.303 4.320 -0.001 0.000 0.202 33 K C 1.267 177.869 176.600 0.003 0.000 1.052 33 K CA 0.756 57.044 56.287 0.000 0.000 0.961 33 K CB 0.502 33.002 32.500 -0.001 0.000 0.741 33 K HN -0.102 nan 8.250 nan 0.000 0.452 34 E N -1.329 118.874 120.200 0.004 0.000 2.539 34 E HA 0.110 4.459 4.350 -0.001 0.000 0.215 34 E C 0.552 177.155 176.600 0.006 0.000 0.965 34 E CA 0.545 56.948 56.400 0.006 0.000 1.019 34 E CB 1.514 31.219 29.700 0.008 0.000 1.059 34 E HN 0.426 nan 8.360 nan 0.000 0.496 35 G N 2.258 111.060 108.800 0.004 0.000 2.153 35 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.252 35 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.252 35 G C 0.300 175.203 174.900 0.005 0.000 0.994 35 G CA 0.367 45.470 45.100 0.004 0.000 0.698 35 G HN 0.257 nan 8.290 nan 0.000 0.521 36 I N 1.484 122.057 120.570 0.006 0.000 2.325 36 I HA 0.271 4.440 4.170 -0.001 0.000 0.291 36 I C -1.938 174.183 176.117 0.006 0.000 1.019 36 I CA -2.389 58.915 61.300 0.007 0.000 1.302 36 I CB 1.365 39.371 38.000 0.009 0.000 1.401 36 I HN -0.154 nan 8.210 nan 0.000 0.485 37 P HA 0.081 nan 4.420 nan 0.000 0.268 37 P C -2.055 175.249 177.300 0.007 0.000 1.204 37 P CA -1.001 62.103 63.100 0.006 0.000 0.768 37 P CB 0.238 31.941 31.700 0.006 0.000 0.842 38 P HA -0.230 nan 4.420 nan 0.000 0.216 38 P C 0.916 178.222 177.300 0.009 0.000 1.150 38 P CA 1.597 64.702 63.100 0.007 0.000 0.843 38 P CB -0.226 31.477 31.700 0.006 0.000 0.787 39 D N -0.919 119.486 120.400 0.008 0.000 2.350 39 D HA -0.178 4.462 4.640 -0.001 0.000 0.216 39 D C 1.405 177.711 176.300 0.009 0.000 0.968 39 D CA 1.111 55.117 54.000 0.009 0.000 0.894 39 D CB -1.048 39.757 40.800 0.008 0.000 0.909 39 D HN 0.294 nan 8.370 nan 0.000 0.520 40 Q N -0.668 119.138 119.800 0.009 0.000 2.282 40 Q HA 0.152 4.491 4.340 -0.001 0.000 0.206 40 Q C 0.067 176.074 176.000 0.012 0.000 0.878 40 Q CA -0.082 55.727 55.803 0.010 0.000 0.944 40 Q CB 0.593 29.337 28.738 0.009 0.000 1.100 40 Q HN 0.403 nan 8.270 nan 0.000 0.509 41 Q N 0.866 120.673 119.800 0.012 0.000 2.230 41 Q HA 0.383 4.722 4.340 -0.001 0.000 0.253 41 Q C -0.520 175.490 176.000 0.015 0.000 0.919 41 Q CA -0.390 55.421 55.803 0.014 0.000 0.908 41 Q CB 1.236 29.982 28.738 0.013 0.000 1.245 41 Q HN -0.132 nan 8.270 nan 0.000 0.437 42 R N 2.333 122.844 120.500 0.018 0.000 2.513 42 R HA 0.498 4.837 4.340 -0.001 0.000 0.301 42 R C -1.058 175.256 176.300 0.023 0.000 0.968 42 R CA -0.560 55.550 56.100 0.018 0.000 0.872 42 R CB 1.092 31.402 30.300 0.017 0.000 1.177 42 R HN 0.588 nan 8.270 nan 0.000 0.444 43 L N 4.138 125.370 121.223 0.015 0.000 2.322 43 L HA 0.614 4.953 4.340 -0.001 0.000 0.279 43 L C -0.052 176.826 176.870 0.013 0.000 1.036 43 L CA -0.717 54.133 54.840 0.017 0.000 0.807 43 L CB 1.401 43.458 42.059 -0.004 0.000 1.226 43 L HN 0.423 nan 8.230 nan 0.000 0.433 44 I N 2.553 123.160 120.570 0.062 0.000 2.498 44 I HA 0.455 4.624 4.170 -0.001 0.000 0.290 44 I C -1.173 175.050 176.117 0.177 0.000 1.032 44 I CA -0.378 60.968 61.300 0.077 0.000 1.073 44 I CB 2.223 40.275 38.000 0.086 0.000 1.251 44 I HN 0.323 nan 8.210 nan 0.000 0.426 45 F N 4.932 124.829 119.950 -0.087 0.000 2.608 45 F HA 0.640 5.167 4.527 -0.001 0.000 0.309 45 F C 0.459 176.230 175.800 -0.049 0.000 1.103 45 F CA -0.355 57.609 58.000 -0.060 0.000 0.954 45 F CB 2.039 40.960 39.000 -0.131 0.000 1.267 45 F HN 0.620 nan 8.300 nan 0.000 0.444 46 A N 3.122 125.602 122.820 -0.567 0.000 2.832 46 A HA 0.131 4.450 4.320 -0.001 0.000 0.280 46 A C 1.652 179.146 177.584 -0.150 0.000 1.464 46 A CA 1.653 53.478 52.037 -0.354 0.000 0.804 46 A CB -2.238 16.628 19.000 -0.225 0.000 1.020 46 A HN 2.743 nan 8.150 nan 0.000 0.563 47 G N -1.573 107.152 108.800 -0.124 0.000 2.184 47 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.264 47 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.264 47 G C 0.042 174.916 174.900 -0.043 0.000 0.975 47 G CA 1.622 46.676 45.100 -0.077 0.000 0.642 47 G HN 2.188 nan 8.290 nan 0.000 0.536 48 K N 0.173 120.555 120.400 -0.030 0.000 2.259 48 K HA 0.647 4.966 4.320 -0.001 0.000 0.252 48 K C -0.126 176.461 176.600 -0.022 0.000 0.936 48 K CA -0.890 55.389 56.287 -0.013 0.000 0.810 48 K CB 1.718 34.224 32.500 0.010 0.000 1.143 48 K HN 0.171 nan 8.250 nan 0.000 0.427 49 Q N 3.218 123.011 119.800 -0.011 0.000 2.311 49 Q HA 0.073 4.413 4.340 -0.001 0.000 0.272 49 Q C -0.681 175.297 176.000 -0.036 0.000 1.012 49 Q CA -0.608 55.186 55.803 -0.014 0.000 0.891 49 Q CB 0.581 29.322 28.738 0.005 0.000 1.201 49 Q HN 0.457 nan 8.270 nan 0.000 0.391 50 L N 3.466 124.635 121.223 -0.090 0.000 2.399 50 L HA 0.307 4.646 4.340 -0.001 0.000 0.266 50 L C 0.252 177.150 176.870 0.046 0.000 1.114 50 L CA 0.249 55.002 54.840 -0.146 0.000 0.804 50 L CB 1.018 42.872 42.059 -0.342 0.000 1.146 50 L HN 0.748 nan 8.230 nan 0.000 0.451 51 E N 1.122 121.443 120.200 0.201 0.000 2.249 51 E HA 0.075 4.424 4.350 -0.001 0.000 0.280 51 E C 0.032 176.713 176.600 0.135 0.000 1.016 51 E CA -0.591 55.903 56.400 0.156 0.000 0.830 51 E CB 1.224 31.022 29.700 0.162 0.000 1.081 51 E HN 0.428 nan 8.360 nan 0.000 0.395 52 D N 2.606 123.053 120.400 0.078 0.000 2.149 52 D HA -0.127 4.512 4.640 -0.001 0.000 0.198 52 D C 1.613 177.946 176.300 0.054 0.000 0.990 52 D CA 1.113 55.147 54.000 0.057 0.000 0.839 52 D CB -0.071 40.750 40.800 0.036 0.000 0.948 52 D HN 0.668 nan 8.370 nan 0.000 0.460 53 G N -0.240 108.590 108.800 0.050 0.000 3.042 53 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.212 53 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.212 53 G C 0.764 175.677 174.900 0.022 0.000 1.166 53 G CA -0.254 44.864 45.100 0.029 0.000 0.767 53 G HN 0.114 nan 8.290 nan 0.000 0.546 54 R N -0.030 120.497 120.500 0.045 0.000 2.607 54 R HA 0.542 4.881 4.340 -0.001 0.000 0.261 54 R C 0.237 176.556 176.300 0.031 0.000 1.051 54 R CA -0.311 55.786 56.100 -0.005 0.000 1.110 54 R CB 0.892 31.134 30.300 -0.098 0.000 1.158 54 R HN 0.178 nan 8.270 nan 0.000 0.543 55 T N -1.967 112.569 114.554 -0.030 0.000 2.944 55 T HA 0.275 4.624 4.350 -0.001 0.000 0.284 55 T C 1.492 176.222 174.700 0.050 0.000 1.010 55 T CA -0.882 61.220 62.100 0.003 0.000 1.025 55 T CB 0.801 69.650 68.868 -0.031 0.000 1.079 55 T HN 0.421 nan 8.240 nan 0.000 0.516 56 L N 1.036 122.282 121.223 0.039 0.000 2.042 56 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 56 L C 3.147 180.020 176.870 0.005 0.000 1.076 56 L CA 1.748 56.602 54.840 0.024 0.000 0.749 56 L CB -0.797 41.232 42.059 -0.050 0.000 0.893 56 L HN 0.899 nan 8.230 nan 0.000 0.432 57 S N -0.382 115.304 115.700 -0.024 0.000 2.383 57 S HA -0.219 4.250 4.470 -0.001 0.000 0.229 57 S C 1.641 176.209 174.600 -0.053 0.000 1.030 57 S CA 1.599 59.779 58.200 -0.034 0.000 1.002 57 S CB -0.285 62.893 63.200 -0.036 0.000 0.829 57 S HN 0.406 nan 8.310 nan 0.000 0.467 58 D N -0.100 120.232 120.400 -0.114 0.000 2.182 58 D HA -0.086 4.553 4.640 -0.001 0.000 0.201 58 D C 0.895 177.016 176.300 -0.299 0.000 0.986 58 D CA 1.182 55.036 54.000 -0.243 0.000 0.847 58 D CB -0.249 40.313 40.800 -0.397 0.000 0.942 58 D HN 0.640 nan 8.370 nan 0.000 0.467 59 Y N -0.088 120.202 120.300 -0.016 0.000 2.468 59 Y HA 0.108 4.657 4.550 -0.001 0.000 0.268 59 Y C 0.309 176.221 175.900 0.020 0.000 1.177 59 Y CA -0.530 57.580 58.100 0.016 0.000 1.265 59 Y CB 0.115 38.571 38.460 -0.008 0.000 1.103 59 Y HN -0.216 nan 8.280 nan 0.000 0.522 60 N N 1.082 119.837 118.700 0.092 0.000 2.725 60 N HA -0.219 4.520 4.740 -0.001 0.000 0.251 60 N C -0.887 174.638 175.510 0.025 0.000 1.031 60 N CA 0.763 53.852 53.050 0.065 0.000 0.720 60 N CB -1.536 37.008 38.487 0.094 0.000 0.930 60 N HN 0.390 nan 8.380 nan 0.000 0.543 61 I N 0.881 121.380 120.570 -0.119 0.000 2.337 61 I HA 0.042 4.211 4.170 -0.001 0.000 0.291 61 I C 0.847 176.875 176.117 -0.149 0.000 1.046 61 I CA -0.178 60.918 61.300 -0.340 0.000 1.324 61 I CB 0.609 38.277 38.000 -0.553 0.000 1.409 61 I HN 0.003 nan 8.210 nan 0.000 0.494 62 Q N 6.182 125.937 119.800 -0.076 0.000 2.286 62 Q HA 0.366 4.706 4.340 -0.001 0.000 0.250 62 Q C -0.430 175.550 176.000 -0.032 0.000 1.021 62 Q CA -1.087 54.700 55.803 -0.028 0.000 0.930 62 Q CB 1.036 29.786 28.738 0.020 0.000 1.266 62 Q HN 0.493 nan 8.270 nan 0.000 0.491 63 K N 0.576 120.963 120.400 -0.023 0.000 2.524 63 K HA -0.062 4.257 4.320 -0.001 0.000 0.279 63 K C -0.275 176.328 176.600 0.005 0.000 0.993 63 K CA 0.392 56.660 56.287 -0.033 0.000 1.030 63 K CB 0.401 32.889 32.500 -0.021 0.000 0.891 63 K HN 0.615 nan 8.250 nan 0.000 0.488 64 E N -1.066 119.117 120.200 -0.029 0.000 3.801 64 E HA -0.222 4.127 4.350 -0.001 0.000 0.319 64 E C -0.508 176.234 176.600 0.237 0.000 0.784 64 E CA 1.085 57.558 56.400 0.121 0.000 1.183 64 E CB -1.693 28.128 29.700 0.201 0.000 1.601 64 E HN 0.905 nan 8.360 nan 0.000 0.441 65 S N 0.216 115.988 115.700 0.120 0.000 2.584 65 S HA 0.359 4.829 4.470 -0.001 0.000 0.270 65 S C 0.290 175.040 174.600 0.251 0.000 1.346 65 S CA -0.256 58.060 58.200 0.194 0.000 1.018 65 S CB 1.746 65.002 63.200 0.093 0.000 0.899 65 S HN 0.110 nan 8.310 nan 0.000 0.542 66 T N 2.537 117.273 114.554 0.303 0.000 2.779 66 T HA 0.556 4.905 4.350 -0.001 0.000 0.280 66 T C -0.644 174.187 174.700 0.219 0.000 0.987 66 T CA -0.488 61.742 62.100 0.217 0.000 0.966 66 T CB 0.482 69.415 68.868 0.109 0.000 0.933 66 T HN 0.382 nan 8.240 nan 0.000 0.442 67 L N 3.011 124.289 121.223 0.092 0.000 2.334 67 L HA 0.539 4.878 4.340 -0.001 0.000 0.270 67 L C 0.010 176.824 176.870 -0.093 0.000 1.018 67 L CA -0.613 54.295 54.840 0.113 0.000 0.811 67 L CB 1.009 43.099 42.059 0.050 0.000 1.271 67 L HN 0.645 nan 8.230 nan 0.000 0.443 68 H N 0.769 119.896 119.070 0.095 0.000 2.499 68 H HA 0.674 5.229 4.556 -0.001 0.000 0.340 68 H C -0.969 174.381 175.328 0.037 0.000 1.148 68 H CA -0.566 55.515 56.048 0.054 0.000 1.215 68 H CB 1.799 31.580 29.762 0.033 0.000 1.529 68 H HN 0.369 nan 8.280 nan 0.000 0.510 69 L N 3.929 125.234 121.223 0.137 0.000 2.341 69 L HA 0.606 4.945 4.340 -0.001 0.000 0.278 69 L C -1.061 175.856 176.870 0.079 0.000 1.005 69 L CA -0.758 54.131 54.840 0.081 0.000 0.818 69 L CB 1.179 43.267 42.059 0.048 0.000 1.259 69 L HN 0.547 nan 8.230 nan 0.000 0.418 70 V N 2.837 122.784 119.914 0.055 0.000 3.001 70 V HA 0.710 4.829 4.120 -0.001 0.000 0.314 70 V C -1.227 174.883 176.094 0.027 0.000 1.099 70 V CA -0.847 61.476 62.300 0.039 0.000 0.989 70 V CB 2.040 33.880 31.823 0.029 0.000 1.040 70 V HN 0.637 nan 8.190 nan 0.000 0.434 71 L N 2.564 123.799 121.223 0.021 0.000 2.334 71 L HA 0.676 5.015 4.340 -0.001 0.000 0.273 71 L C 0.331 177.209 176.870 0.012 0.000 1.013 71 L CA -0.583 54.267 54.840 0.016 0.000 0.816 71 L CB 1.658 43.727 42.059 0.015 0.000 1.278 71 L HN 0.741 nan 8.230 nan 0.000 0.431 72 R N 3.513 124.019 120.500 0.011 0.000 2.215 72 R HA 0.526 4.865 4.340 -0.001 0.000 0.336 72 R C -1.123 175.182 176.300 0.008 0.000 0.996 72 R CA -0.490 55.616 56.100 0.009 0.000 0.847 72 R CB 1.038 31.343 30.300 0.009 0.000 1.127 72 R HN 0.462 nan 8.270 nan 0.000 0.465 73 L N 3.742 124.969 121.223 0.007 0.000 2.353 73 L HA 0.389 4.729 4.340 -0.001 0.000 0.270 73 L C 0.289 177.162 176.870 0.005 0.000 1.003 73 L CA -0.650 54.194 54.840 0.006 0.000 0.862 73 L CB 1.558 43.620 42.059 0.007 0.000 1.221 73 L HN 0.366 nan 8.230 nan 0.000 0.430 74 R N 2.498 123.001 120.500 0.005 0.000 2.446 74 R HA 0.213 4.552 4.340 -0.001 0.000 0.314 74 R C 1.138 177.440 176.300 0.004 0.000 1.003 74 R CA 1.342 57.445 56.100 0.004 0.000 1.018 74 R CB 0.205 30.508 30.300 0.004 0.000 0.945 74 R HN 0.883 nan 8.270 nan 0.000 0.419 75 G N 2.235 111.037 108.800 0.003 0.000 2.176 75 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.253 75 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.253 75 G C 0.209 175.111 174.900 0.003 0.000 0.979 75 G CA -0.112 44.990 45.100 0.003 0.000 0.641 75 G HN 0.925 nan 8.290 nan 0.000 0.530 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 76 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925