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 2xqu_1_D DATA FIRST_RESID 2 DATA SEQUENCE ESNLTTAASV IAAALAVGIG SIGPGLGQGQ AAGQAVEGIA RQPEAEGKIR DATA SEQUENCE GTLLLSLAFM EALTIYGLVV ALVLLFANPF V 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.599 176.600 -0.001 0.000 1.382 2 E CA 0.000 56.400 56.400 0.001 0.000 0.976 2 E CB 0.000 29.702 29.700 0.004 0.000 0.812 3 S N 1.763 117.463 115.700 -0.000 0.000 2.594 3 S HA 0.712 5.183 4.470 0.001 0.000 0.296 3 S C -1.364 173.236 174.600 0.000 0.000 1.124 3 S CA -0.268 57.932 58.200 -0.001 0.000 1.011 3 S CB 0.573 63.772 63.200 -0.003 0.000 1.016 3 S HN 0.663 nan 8.310 nan 0.000 0.485 4 N N 2.721 121.422 118.700 0.002 0.000 3.243 4 N HA 0.323 5.064 4.740 0.001 0.000 0.280 4 N C 0.221 175.731 175.510 -0.000 0.000 1.545 4 N CA -0.966 52.084 53.050 0.000 0.000 0.854 4 N CB -0.134 38.353 38.487 0.002 0.000 1.612 4 N HN 0.340 nan 8.380 nan 0.000 0.577 5 L N -0.384 120.836 121.223 -0.005 0.000 2.079 5 L HA -0.032 4.309 4.340 0.001 0.000 0.210 5 L C 1.476 178.346 176.870 -0.001 0.000 1.081 5 L CA 2.238 57.074 54.840 -0.007 0.000 0.752 5 L CB -1.071 40.979 42.059 -0.015 0.000 0.896 5 L HN 0.819 nan 8.230 nan 0.000 0.433 6 T N -1.569 112.987 114.554 0.004 0.000 2.896 6 T HA -0.105 4.246 4.350 0.001 0.000 0.263 6 T C 1.751 176.474 174.700 0.039 0.000 1.050 6 T CA 1.461 63.576 62.100 0.024 0.000 1.140 6 T CB -0.424 68.463 68.868 0.031 0.000 0.877 6 T HN 0.670 nan 8.240 nan 0.000 0.457 7 T N 1.215 115.784 114.554 0.026 0.000 2.777 7 T HA 0.036 4.387 4.350 0.001 0.000 0.266 7 T C 2.307 177.010 174.700 0.005 0.000 1.040 7 T CA 1.047 63.155 62.100 0.014 0.000 1.141 7 T CB -0.612 68.258 68.868 0.004 0.000 0.868 7 T HN 0.298 nan 8.240 nan 0.000 0.444 8 A N 2.021 124.843 122.820 0.004 0.000 1.902 8 A HA 0.323 4.643 4.320 0.001 0.000 0.217 8 A C 2.824 180.411 177.584 0.004 0.000 1.181 8 A CA 1.919 53.956 52.037 0.000 0.000 0.623 8 A CB -1.402 17.597 19.000 -0.001 0.000 0.818 8 A HN 0.765 nan 8.150 nan 0.000 0.443 9 A N -0.746 122.080 122.820 0.010 0.000 1.930 9 A HA -0.029 4.292 4.320 0.001 0.000 0.217 9 A C 2.414 180.012 177.584 0.022 0.000 1.175 9 A CA 1.938 53.984 52.037 0.015 0.000 0.627 9 A CB -0.736 18.275 19.000 0.019 0.000 0.815 9 A HN 0.438 nan 8.150 nan 0.000 0.443 10 S N -0.410 115.306 115.700 0.026 0.000 2.368 10 S HA -0.146 4.325 4.470 0.001 0.000 0.224 10 S C 2.069 176.667 174.600 -0.003 0.000 1.029 10 S CA 1.620 59.833 58.200 0.022 0.000 0.988 10 S CB -0.640 62.573 63.200 0.021 0.000 0.838 10 S HN 0.830 nan 8.310 nan 0.000 0.462 11 V N 0.350 120.257 119.914 -0.012 0.000 2.379 11 V HA -0.051 4.070 4.120 0.001 0.000 0.245 11 V C 1.986 178.073 176.094 -0.010 0.000 1.044 11 V CA 1.119 63.405 62.300 -0.022 0.000 1.036 11 V CB -0.830 30.977 31.823 -0.027 0.000 0.664 11 V HN 0.320 nan 8.190 nan 0.000 0.453 12 I N 1.589 122.158 120.570 -0.002 0.000 2.179 12 I HA -0.165 4.006 4.170 0.001 0.000 0.242 12 I C 3.005 179.126 176.117 0.007 0.000 1.088 12 I CA 2.010 63.312 61.300 0.002 0.000 1.357 12 I CB -1.684 36.319 38.000 0.004 0.000 1.051 12 I HN 0.422 nan 8.210 nan 0.000 0.409 13 A N 1.051 123.878 122.820 0.011 0.000 1.883 13 A HA -0.194 4.127 4.320 0.001 0.000 0.217 13 A C 2.603 180.196 177.584 0.015 0.000 1.186 13 A CA 2.321 54.368 52.037 0.018 0.000 0.624 13 A CB -0.893 18.124 19.000 0.027 0.000 0.822 13 A HN 0.429 nan 8.150 nan 0.000 0.444 14 A N -0.227 122.598 122.820 0.007 0.000 1.883 14 A HA 0.083 4.404 4.320 0.001 0.000 0.217 14 A C 2.527 180.118 177.584 0.010 0.000 1.186 14 A CA 2.441 54.481 52.037 0.005 0.000 0.624 14 A CB -1.079 17.913 19.000 -0.014 0.000 0.822 14 A HN 1.146 nan 8.150 nan 0.000 0.444 15 A N -0.459 122.365 122.820 0.006 0.000 1.898 15 A HA 0.011 4.332 4.320 0.001 0.000 0.216 15 A C 2.173 179.765 177.584 0.013 0.000 1.181 15 A CA 1.432 53.474 52.037 0.008 0.000 0.620 15 A CB -0.565 18.437 19.000 0.004 0.000 0.819 15 A HN 0.475 nan 8.150 nan 0.000 0.442 16 L N -0.814 120.417 121.223 0.014 0.000 2.056 16 L HA -0.175 4.166 4.340 0.001 0.000 0.207 16 L C 3.104 179.987 176.870 0.021 0.000 1.078 16 L CA 0.973 55.823 54.840 0.016 0.000 0.749 16 L CB -0.612 41.457 42.059 0.017 0.000 0.901 16 L HN 0.439 nan 8.230 nan 0.000 0.433 17 A N 0.267 123.103 122.820 0.025 0.000 1.883 17 A HA -0.177 4.144 4.320 0.001 0.000 0.217 17 A C 2.288 179.891 177.584 0.032 0.000 1.186 17 A CA 2.232 54.289 52.037 0.033 0.000 0.624 17 A CB -0.871 18.151 19.000 0.038 0.000 0.822 17 A HN 0.326 nan 8.150 nan 0.000 0.444 18 V N -2.342 117.588 119.914 0.026 0.000 2.649 18 V HA 0.151 4.272 4.120 0.001 0.000 0.248 18 V C 2.317 178.421 176.094 0.016 0.000 1.054 18 V CA 1.540 63.853 62.300 0.022 0.000 1.073 18 V CB -1.500 30.336 31.823 0.021 0.000 0.699 18 V HN 0.387 nan 8.190 nan 0.000 0.463 19 G N 0.928 109.738 108.800 0.016 0.000 2.434 19 G HA2 -0.117 3.844 3.960 0.001 0.000 0.214 19 G HA3 -0.117 3.844 3.960 0.001 0.000 0.214 19 G C 1.553 176.462 174.900 0.014 0.000 1.202 19 G CA 1.225 46.332 45.100 0.013 0.000 0.788 19 G HN 0.512 nan 8.290 nan 0.000 0.539 20 I N 1.409 121.989 120.570 0.017 0.000 2.394 20 I HA -0.031 4.139 4.170 0.001 0.000 0.251 20 I C 2.913 179.042 176.117 0.020 0.000 1.136 20 I CA 0.783 62.094 61.300 0.018 0.000 1.425 20 I CB -0.302 37.710 38.000 0.020 0.000 1.079 20 I HN 0.253 nan 8.210 nan 0.000 0.425 21 G N 0.306 109.120 108.800 0.023 0.000 2.559 21 G HA2 -0.188 3.773 3.960 0.001 0.000 0.216 21 G HA3 -0.188 3.773 3.960 0.001 0.000 0.216 21 G C 1.644 176.552 174.900 0.013 0.000 1.126 21 G CA 0.923 46.039 45.100 0.026 0.000 0.778 21 G HN 0.518 nan 8.290 nan 0.000 0.543 22 S N -0.489 115.217 115.700 0.009 0.000 2.535 22 S HA 0.209 4.680 4.470 0.001 0.000 0.214 22 S C 2.057 176.660 174.600 0.006 0.000 0.980 22 S CA -0.211 57.991 58.200 0.003 0.000 0.907 22 S CB -0.062 63.139 63.200 0.002 0.000 0.790 22 S HN 0.294 nan 8.310 nan 0.000 0.510 23 I N 2.308 122.884 120.570 0.010 0.000 2.133 23 I HA -0.027 4.144 4.170 0.001 0.000 0.238 23 I C 2.934 179.057 176.117 0.010 0.000 1.074 23 I CA 1.446 62.752 61.300 0.010 0.000 1.342 23 I CB -1.066 36.941 38.000 0.012 0.000 1.053 23 I HN 0.473 nan 8.210 nan 0.000 0.404 24 G N 1.288 110.096 108.800 0.014 0.000 2.433 24 G HA2 -0.142 3.818 3.960 0.001 0.000 0.216 24 G HA3 -0.142 3.818 3.960 0.001 0.000 0.216 24 G C -0.600 174.308 174.900 0.014 0.000 1.186 24 G CA 0.705 45.814 45.100 0.016 0.000 0.779 24 G HN 0.304 nan 8.290 nan 0.000 0.543 25 P HA -0.015 nan 4.420 nan 0.000 0.217 25 P C 2.125 179.428 177.300 0.005 0.000 1.150 25 P CA 1.656 64.761 63.100 0.008 0.000 0.832 25 P CB -0.366 31.331 31.700 -0.004 0.000 0.787 26 G N -0.224 108.577 108.800 0.003 0.000 2.421 26 G HA2 -0.216 3.745 3.960 0.001 0.000 0.216 26 G HA3 -0.216 3.745 3.960 0.001 0.000 0.216 26 G C 1.496 176.398 174.900 0.004 0.000 1.171 26 G CA 0.535 45.636 45.100 0.002 0.000 0.775 26 G HN 0.211 nan 8.290 nan 0.000 0.543 27 L N 0.764 121.990 121.223 0.006 0.000 2.046 27 L HA 0.016 4.357 4.340 0.001 0.000 0.208 27 L C 3.183 180.056 176.870 0.006 0.000 1.077 27 L CA 1.124 55.967 54.840 0.006 0.000 0.747 27 L CB -0.632 41.431 42.059 0.007 0.000 0.896 27 L HN 0.326 nan 8.230 nan 0.000 0.432 28 G N -1.128 107.677 108.800 0.008 0.000 2.418 28 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 28 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 28 G C 1.499 176.404 174.900 0.009 0.000 1.158 28 G CA 0.303 45.408 45.100 0.009 0.000 0.771 28 G HN 0.382 nan 8.290 nan 0.000 0.545 29 Q N -0.002 119.804 119.800 0.009 0.000 2.124 29 Q HA -0.038 4.303 4.340 0.001 0.000 0.202 29 Q C 2.847 178.851 176.000 0.006 0.000 0.977 29 Q CA 1.065 56.873 55.803 0.009 0.000 0.850 29 Q CB -0.348 28.394 28.738 0.007 0.000 0.901 29 Q HN 0.463 nan 8.270 nan 0.000 0.429 30 G N 0.725 109.528 108.800 0.004 0.000 2.418 30 G HA2 -0.329 3.631 3.960 0.001 0.000 0.217 30 G HA3 -0.329 3.631 3.960 0.001 0.000 0.217 30 G C 1.362 176.264 174.900 0.003 0.000 1.158 30 G CA 0.979 46.081 45.100 0.003 0.000 0.771 30 G HN 0.235 nan 8.290 nan 0.000 0.545 31 Q N 0.877 120.679 119.800 0.003 0.000 2.050 31 Q HA 0.089 4.430 4.340 0.001 0.000 0.202 31 Q C 2.650 178.651 176.000 0.001 0.000 0.980 31 Q CA 2.170 57.973 55.803 0.002 0.000 0.840 31 Q CB -0.664 28.074 28.738 0.001 0.000 0.898 31 Q HN 0.348 nan 8.270 nan 0.000 0.424 32 A N 0.349 123.170 122.820 0.002 0.000 1.873 32 A HA -0.004 4.317 4.320 0.001 0.000 0.215 32 A C 2.324 179.909 177.584 0.002 0.000 1.186 32 A CA 1.928 53.966 52.037 0.001 0.000 0.616 32 A CB -1.288 17.713 19.000 0.003 0.000 0.823 32 A HN 0.549 nan 8.150 nan 0.000 0.442 33 A N -0.459 122.363 122.820 0.003 0.000 1.902 33 A HA 0.120 4.440 4.320 0.001 0.000 0.217 33 A C 2.423 180.008 177.584 0.002 0.000 1.181 33 A CA 1.956 53.995 52.037 0.003 0.000 0.623 33 A CB -1.432 17.570 19.000 0.004 0.000 0.818 33 A HN 0.747 nan 8.150 nan 0.000 0.443 34 G N -1.021 107.780 108.800 0.001 0.000 2.440 34 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 34 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 34 G C 1.554 176.454 174.900 -0.000 0.000 1.154 34 G CA 0.991 46.092 45.100 0.001 0.000 0.767 34 G HN 0.508 nan 8.290 nan 0.000 0.552 35 Q N 0.373 120.173 119.800 -0.001 0.000 2.167 35 Q HA 0.030 4.370 4.340 0.001 0.000 0.202 35 Q C 2.973 178.972 176.000 -0.001 0.000 0.970 35 Q CA 1.184 56.986 55.803 -0.002 0.000 0.855 35 Q CB -0.465 28.271 28.738 -0.003 0.000 0.911 35 Q HN 0.471 nan 8.270 nan 0.000 0.438 36 A N 1.165 123.985 122.820 -0.000 0.000 1.877 36 A HA -0.151 4.170 4.320 0.001 0.000 0.216 36 A C 2.343 179.927 177.584 0.000 0.000 1.186 36 A CA 2.069 54.106 52.037 0.000 0.000 0.620 36 A CB -0.879 18.122 19.000 0.002 0.000 0.822 36 A HN 0.297 nan 8.150 nan 0.000 0.443 37 V N -1.809 118.106 119.914 0.001 0.000 2.548 37 V HA -0.175 3.946 4.120 0.001 0.000 0.249 37 V C 2.119 178.214 176.094 0.000 0.000 1.055 37 V CA 2.304 64.605 62.300 0.001 0.000 1.065 37 V CB -0.922 30.902 31.823 0.001 0.000 0.681 37 V HN 0.678 nan 8.190 nan 0.000 0.462 38 E N 1.626 121.826 120.200 -0.000 0.000 2.110 38 E HA -0.111 4.240 4.350 0.001 0.000 0.193 38 E C 2.191 178.790 176.600 -0.001 0.000 0.988 38 E CA 1.523 57.923 56.400 -0.001 0.000 0.804 38 E CB -0.625 29.075 29.700 -0.001 0.000 0.745 38 E HN 0.650 nan 8.360 nan 0.000 0.458 39 G N 1.121 109.921 108.800 -0.001 0.000 2.408 39 G HA2 -0.207 3.754 3.960 0.001 0.000 0.217 39 G HA3 -0.207 3.754 3.960 0.001 0.000 0.217 39 G C 1.580 176.479 174.900 -0.001 0.000 1.150 39 G CA 0.731 45.830 45.100 -0.001 0.000 0.776 39 G HN 0.247 nan 8.290 nan 0.000 0.542 40 I N 1.338 121.908 120.570 -0.000 0.000 2.252 40 I HA -0.150 4.021 4.170 0.001 0.000 0.245 40 I C 3.268 179.385 176.117 -0.000 0.000 1.102 40 I CA 0.893 62.193 61.300 0.000 0.000 1.385 40 I CB -0.180 37.820 38.000 0.001 0.000 1.064 40 I HN 0.236 nan 8.210 nan 0.000 0.414 41 A N 0.722 123.542 122.820 -0.000 0.000 1.933 41 A HA -0.240 4.081 4.320 0.001 0.000 0.218 41 A C 2.478 180.062 177.584 -0.000 0.000 1.175 41 A CA 1.629 53.666 52.037 -0.000 0.000 0.628 41 A CB -0.612 18.388 19.000 -0.000 0.000 0.814 41 A HN 0.341 nan 8.150 nan 0.000 0.444 42 R N -1.490 119.010 120.500 -0.001 0.000 2.066 42 R HA -0.055 4.286 4.340 0.001 0.000 0.232 42 R C -0.057 176.243 176.300 -0.001 0.000 1.131 42 R CA 1.264 57.364 56.100 -0.001 0.000 0.955 42 R CB 0.033 30.332 30.300 -0.001 0.000 0.851 42 R HN 0.358 nan 8.270 nan 0.000 0.432 43 Q N -0.687 119.112 119.800 -0.001 0.000 3.090 43 Q HA 0.224 4.565 4.340 0.001 0.000 0.241 43 Q C -2.233 173.767 176.000 -0.000 0.000 0.958 43 Q CA -1.773 54.030 55.803 -0.001 0.000 0.715 43 Q CB 2.082 30.820 28.738 -0.001 0.000 1.298 43 Q HN 0.148 nan 8.270 nan 0.000 0.468 44 P HA -0.141 nan 4.420 nan 0.000 0.218 44 P C 0.796 178.096 177.300 0.000 0.000 1.148 44 P CA 1.163 64.264 63.100 0.000 0.000 0.822 44 P CB 0.519 32.219 31.700 0.000 0.000 0.784 45 E N -0.723 119.477 120.200 0.000 0.000 2.338 45 E HA -0.065 4.286 4.350 0.001 0.000 0.197 45 E C 1.500 178.101 176.600 0.000 0.000 1.007 45 E CA 0.729 57.129 56.400 0.000 0.000 0.849 45 E CB -0.272 29.428 29.700 0.000 0.000 0.774 45 E HN 0.184 nan 8.360 nan 0.000 0.506 46 A N 0.960 123.780 122.820 0.000 0.000 2.337 46 A HA -0.025 4.295 4.320 0.001 0.000 0.227 46 A C 1.743 179.328 177.584 0.001 0.000 1.259 46 A CA -0.094 51.943 52.037 0.000 0.000 0.870 46 A CB -0.039 18.960 19.000 -0.000 0.000 0.927 46 A HN 0.110 nan 8.150 nan 0.000 0.497 47 E N 0.825 121.026 120.200 0.001 0.000 2.085 47 E HA -0.201 4.149 4.350 0.001 0.000 0.194 47 E C 1.980 178.581 176.600 0.002 0.000 0.994 47 E CA 1.627 58.028 56.400 0.002 0.000 0.801 47 E CB -0.366 29.335 29.700 0.001 0.000 0.743 47 E HN 0.503 nan 8.360 nan 0.000 0.453 48 G N 1.215 110.016 108.800 0.002 0.000 2.440 48 G HA2 -0.271 3.690 3.960 0.001 0.000 0.218 48 G HA3 -0.271 3.690 3.960 0.001 0.000 0.218 48 G C 1.678 176.581 174.900 0.004 0.000 1.154 48 G CA 1.051 46.153 45.100 0.003 0.000 0.767 48 G HN 0.257 nan 8.290 nan 0.000 0.552 49 K N -0.165 120.237 120.400 0.003 0.000 2.057 49 K HA 0.110 4.431 4.320 0.001 0.000 0.206 49 K C 2.444 179.046 176.600 0.003 0.000 1.050 49 K CA 0.749 57.038 56.287 0.003 0.000 0.935 49 K CB -0.194 32.307 32.500 0.001 0.000 0.715 49 K HN 0.310 nan 8.250 nan 0.000 0.439 50 I N 0.775 121.347 120.570 0.002 0.000 2.179 50 I HA -0.276 3.895 4.170 0.001 0.000 0.242 50 I C 2.695 178.814 176.117 0.004 0.000 1.088 50 I CA 1.160 62.461 61.300 0.002 0.000 1.357 50 I CB -0.178 37.822 38.000 0.001 0.000 1.051 50 I HN 0.133 nan 8.210 nan 0.000 0.409 51 R N 0.853 121.356 120.500 0.005 0.000 2.081 51 R HA -0.138 4.203 4.340 0.001 0.000 0.235 51 R C 2.325 178.631 176.300 0.011 0.000 1.131 51 R CA 1.585 57.689 56.100 0.007 0.000 0.960 51 R CB -0.492 29.811 30.300 0.006 0.000 0.856 51 R HN 0.442 nan 8.270 nan 0.000 0.436 52 G N -0.884 107.922 108.800 0.011 0.000 2.418 52 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 52 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 52 G C 1.307 176.219 174.900 0.020 0.000 1.158 52 G CA 1.206 46.315 45.100 0.015 0.000 0.771 52 G HN 0.319 nan 8.290 nan 0.000 0.545 53 T N 1.075 115.637 114.554 0.013 0.000 2.821 53 T HA 0.018 4.368 4.350 0.001 0.000 0.267 53 T C 2.218 176.927 174.700 0.015 0.000 1.046 53 T CA 0.547 62.653 62.100 0.011 0.000 1.139 53 T CB -0.161 68.707 68.868 -0.001 0.000 0.871 53 T HN 0.094 nan 8.240 nan 0.000 0.454 54 L N 0.804 122.035 121.223 0.014 0.000 2.012 54 L HA -0.048 4.292 4.340 0.001 0.000 0.210 54 L C 2.373 179.260 176.870 0.029 0.000 1.073 54 L CA 1.552 56.401 54.840 0.016 0.000 0.748 54 L CB -0.526 41.540 42.059 0.011 0.000 0.891 54 L HN 0.316 nan 8.230 nan 0.000 0.431 55 L N -0.406 120.835 121.223 0.030 0.000 2.046 55 L HA -0.264 4.077 4.340 0.001 0.000 0.208 55 L C 2.600 179.507 176.870 0.063 0.000 1.077 55 L CA 1.220 56.081 54.840 0.036 0.000 0.747 55 L CB -0.363 41.712 42.059 0.027 0.000 0.896 55 L HN 0.369 nan 8.230 nan 0.000 0.432 56 L N -0.585 120.687 121.223 0.080 0.000 2.012 56 L HA -0.237 4.104 4.340 0.001 0.000 0.210 56 L C 2.520 179.529 176.870 0.232 0.000 1.073 56 L CA 2.227 57.158 54.840 0.151 0.000 0.748 56 L CB -0.732 41.401 42.059 0.124 0.000 0.891 56 L HN 0.304 nan 8.230 nan 0.000 0.431 57 S N 0.246 116.020 115.700 0.123 0.000 2.355 57 S HA -0.129 4.342 4.470 0.001 0.000 0.222 57 S C 2.018 176.695 174.600 0.128 0.000 1.031 57 S CA 1.161 59.421 58.200 0.101 0.000 0.993 57 S CB -0.301 62.912 63.200 0.022 0.000 0.859 57 S HN 0.432 nan 8.310 nan 0.000 0.453 58 L N 1.286 122.558 121.223 0.082 0.000 2.079 58 L HA -0.182 4.159 4.340 0.001 0.000 0.210 58 L C 2.819 179.723 176.870 0.056 0.000 1.081 58 L CA 1.248 56.121 54.840 0.055 0.000 0.752 58 L CB -0.753 41.324 42.059 0.030 0.000 0.896 58 L HN 0.342 nan 8.230 nan 0.000 0.433 59 A N -0.250 122.613 122.820 0.071 0.000 1.902 59 A HA -0.207 4.114 4.320 0.001 0.000 0.217 59 A C 2.070 179.644 177.584 -0.017 0.000 1.181 59 A CA 1.401 53.443 52.037 0.009 0.000 0.623 59 A CB -0.828 18.166 19.000 -0.010 0.000 0.818 59 A HN 0.294 nan 8.150 nan 0.000 0.443 60 F N -0.438 119.497 119.950 -0.024 0.000 2.161 60 F HA -0.182 4.346 4.527 0.002 0.000 0.300 60 F C 2.581 178.356 175.800 -0.041 0.000 1.089 60 F CA 1.864 59.852 58.000 -0.020 0.000 1.282 60 F CB -0.244 38.756 39.000 0.001 0.000 1.010 60 F HN 0.134 nan 8.300 nan 0.000 0.485 61 M N -0.942 118.743 119.600 0.141 0.000 2.236 61 M HA -0.147 4.334 4.480 0.001 0.000 0.266 61 M C 2.111 178.394 176.300 -0.027 0.000 1.070 61 M CA 1.375 56.707 55.300 0.054 0.000 1.137 61 M CB -0.349 32.279 32.600 0.047 0.000 1.378 61 M HN -0.021 nan 8.290 nan 0.000 0.426 62 E N 0.980 121.153 120.200 -0.044 0.000 2.110 62 E HA -0.155 4.195 4.350 0.001 0.000 0.193 62 E C 1.848 178.337 176.600 -0.186 0.000 0.988 62 E CA 1.737 58.084 56.400 -0.088 0.000 0.804 62 E CB -0.073 29.585 29.700 -0.069 0.000 0.745 62 E HN 0.412 nan 8.360 nan 0.000 0.458 63 A N 0.554 123.222 122.820 -0.253 0.000 1.940 63 A HA -0.177 4.144 4.320 0.001 0.000 0.219 63 A C 2.216 179.258 177.584 -0.903 0.000 1.176 63 A CA 1.511 53.242 52.037 -0.509 0.000 0.631 63 A CB -0.783 17.952 19.000 -0.441 0.000 0.814 63 A HN 0.352 nan 8.150 nan 0.000 0.446 64 L N -0.824 120.098 121.223 -0.502 0.000 2.042 64 L HA -0.198 4.143 4.340 0.001 0.000 0.210 64 L C 2.699 179.435 176.870 -0.222 0.000 1.076 64 L CA 1.920 56.576 54.840 -0.307 0.000 0.749 64 L CB -1.122 40.916 42.059 -0.034 0.000 0.893 64 L HN 0.344 nan 8.230 nan 0.000 0.432 65 T N -0.182 114.267 114.554 -0.175 0.000 2.942 65 T HA -0.004 4.347 4.350 0.001 0.000 0.265 65 T C 1.937 176.575 174.700 -0.104 0.000 1.062 65 T CA 0.842 62.888 62.100 -0.089 0.000 1.139 65 T CB -0.090 68.742 68.868 -0.059 0.000 0.883 65 T HN 0.191 nan 8.240 nan 0.000 0.468 66 I N 0.425 120.869 120.570 -0.210 0.000 2.361 66 I HA -0.177 3.994 4.170 0.001 0.000 0.251 66 I C 2.017 178.105 176.117 -0.049 0.000 1.133 66 I CA 1.218 62.425 61.300 -0.155 0.000 1.413 66 I CB -0.361 37.520 38.000 -0.199 0.000 1.073 66 I HN 0.226 nan 8.210 nan 0.000 0.424 67 Y N 0.870 121.169 120.300 -0.002 0.000 2.165 67 Y HA -0.159 4.392 4.550 0.001 0.000 0.286 67 Y C 2.647 178.551 175.900 0.007 0.000 1.155 67 Y CA 0.916 59.017 58.100 0.001 0.000 1.164 67 Y CB -1.706 36.755 38.460 0.002 0.000 0.978 67 Y HN 0.122 nan 8.280 nan 0.000 0.513 68 G N -0.151 108.735 108.800 0.143 0.000 2.418 68 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 68 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 68 G C 1.743 176.681 174.900 0.065 0.000 1.158 68 G CA 0.973 46.125 45.100 0.087 0.000 0.771 68 G HN 0.384 nan 8.290 nan 0.000 0.545 69 L N 0.861 122.113 121.223 0.049 0.000 2.046 69 L HA 0.009 4.349 4.340 0.001 0.000 0.208 69 L C 2.856 179.764 176.870 0.063 0.000 1.077 69 L CA 1.409 56.276 54.840 0.045 0.000 0.747 69 L CB -0.494 41.580 42.059 0.024 0.000 0.896 69 L HN 0.069 nan 8.230 nan 0.000 0.432 70 V N -1.072 118.887 119.914 0.076 0.000 2.287 70 V HA -0.292 3.829 4.120 0.001 0.000 0.248 70 V C 2.534 178.669 176.094 0.067 0.000 1.053 70 V CA 1.720 64.067 62.300 0.077 0.000 1.027 70 V CB -0.555 31.327 31.823 0.098 0.000 0.646 70 V HN 0.360 nan 8.190 nan 0.000 0.447 71 V N 0.239 120.193 119.914 0.067 0.000 2.287 71 V HA -0.294 3.827 4.120 0.001 0.000 0.248 71 V C 2.705 178.824 176.094 0.041 0.000 1.053 71 V CA 2.153 64.481 62.300 0.047 0.000 1.027 71 V CB -1.130 30.721 31.823 0.048 0.000 0.646 71 V HN 0.577 nan 8.190 nan 0.000 0.447 72 A N -0.348 122.500 122.820 0.047 0.000 1.902 72 A HA -0.167 4.154 4.320 0.001 0.000 0.217 72 A C 2.195 179.811 177.584 0.054 0.000 1.181 72 A CA 1.881 53.941 52.037 0.039 0.000 0.623 72 A CB -0.534 18.491 19.000 0.041 0.000 0.818 72 A HN 0.519 nan 8.150 nan 0.000 0.443 73 L N -0.644 120.642 121.223 0.105 0.000 2.093 73 L HA -0.128 4.212 4.340 0.001 0.000 0.208 73 L C 2.479 179.461 176.870 0.185 0.000 1.085 73 L CA 0.790 55.759 54.840 0.215 0.000 0.755 73 L CB -0.539 41.645 42.059 0.207 0.000 0.904 73 L HN 0.233 nan 8.230 nan 0.000 0.435 74 V N 0.195 120.163 119.914 0.091 0.000 2.343 74 V HA -0.278 3.843 4.120 0.001 0.000 0.247 74 V C 2.378 178.472 176.094 -0.000 0.000 1.051 74 V CA 1.597 63.924 62.300 0.045 0.000 1.036 74 V CB -0.349 31.477 31.823 0.006 0.000 0.654 74 V HN 0.358 nan 8.190 nan 0.000 0.451 75 L N -1.081 120.133 121.223 -0.015 0.000 2.201 75 L HA -0.147 4.194 4.340 0.001 0.000 0.212 75 L C 2.180 178.994 176.870 -0.092 0.000 1.105 75 L CA 0.933 55.746 54.840 -0.045 0.000 0.775 75 L CB -0.293 41.753 42.059 -0.022 0.000 0.913 75 L HN 0.320 nan 8.230 nan 0.000 0.440 76 L N -2.363 118.773 121.223 -0.145 0.000 2.357 76 L HA 0.069 4.410 4.340 0.001 0.000 0.211 76 L C 1.482 178.029 176.870 -0.540 0.000 1.075 76 L CA 1.478 56.087 54.840 -0.385 0.000 0.830 76 L CB -0.211 41.513 42.059 -0.557 0.000 0.996 76 L HN 0.057 nan 8.230 nan 0.000 0.467 77 F N -1.600 118.340 119.950 -0.017 0.000 2.784 77 F HA 0.459 4.986 4.527 0.000 0.000 0.323 77 F C 1.125 176.909 175.800 -0.028 0.000 1.085 77 F CA 0.176 58.165 58.000 -0.018 0.000 1.196 77 F CB 0.158 39.150 39.000 -0.015 0.000 1.053 77 F HN -0.080 nan 8.300 nan 0.000 0.578 78 A N 0.204 123.082 122.820 0.096 0.000 2.843 78 A HA 0.253 4.574 4.320 0.001 0.000 0.248 78 A C -0.350 177.203 177.584 -0.050 0.000 0.904 78 A CA -0.465 51.589 52.037 0.028 0.000 1.091 78 A CB -0.815 18.202 19.000 0.029 0.000 1.208 78 A HN 0.145 nan 8.150 nan 0.000 0.476 79 N N 1.840 120.499 118.700 -0.068 0.000 2.447 79 N HA 0.203 4.944 4.740 0.001 0.000 0.263 79 N C -0.911 174.475 175.510 -0.207 0.000 1.226 79 N CA -0.746 52.224 53.050 -0.133 0.000 0.906 79 N CB 1.077 39.516 38.487 -0.081 0.000 1.060 79 N HN 0.212 nan 8.380 nan 0.000 0.468 80 P HA -0.009 nan 4.420 nan 0.000 0.236 80 P C -0.035 177.014 177.300 -0.419 0.000 1.177 80 P CA 1.090 63.875 63.100 -0.526 0.000 0.773 80 P CB 0.174 31.364 31.700 -0.850 0.000 0.878 81 F N -0.425 119.524 119.950 -0.001 0.000 2.537 81 F HA 0.113 4.641 4.527 0.001 0.000 0.277 81 F C 1.469 177.266 175.800 -0.005 0.000 1.013 81 F CA -0.305 57.693 58.000 -0.003 0.000 1.332 81 F CB 0.150 39.148 39.000 -0.005 0.000 1.108 81 F HN -0.309 nan 8.300 nan 0.000 0.679 82 V N 0.000 120.008 119.914 0.157 0.000 0.000 82 V HA 0.000 4.121 4.120 0.001 0.000 0.000 82 V CA 0.000 62.353 62.300 0.088 0.000 0.000 82 V CB 0.000 31.874 31.823 0.085 0.000 0.000 82 V HN 0.000 nan 8.190 nan 0.000 0.000