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 2pl6_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVcPTGLFSN PLccATNVLD LIGVDcKTPT IAVDTGAIFQ AHcASKGSKP DATA SEQUENCE LccVAPVADQ ALLcQKAIGT F 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 0.000 1 A C 0.000 177.593 177.584 0.015 0.000 0.000 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.000 1 A CB 0.000 19.003 19.000 0.005 0.000 0.000 2 V N -1.908 118.009 119.914 0.006 0.000 2.515 2 V HA 0.017 4.133 4.120 -0.007 0.000 0.250 2 V C 0.966 177.117 176.094 0.095 0.000 1.058 2 V CA 1.378 63.717 62.300 0.065 0.000 1.064 2 V CB -0.900 30.949 31.823 0.043 0.000 0.675 2 V HN 0.872 nan 8.190 nan 0.000 0.461 3 c N 2.341 120.971 118.600 0.050 0.000 2.456 3 c HA 0.674 5.239 4.570 -0.007 0.000 0.325 3 c C -2.250 171.878 174.090 0.064 0.000 1.217 3 c CA -1.206 55.172 56.329 0.082 0.000 1.687 3 c CB 1.328 43.889 42.510 0.085 0.000 2.270 3 c HN 0.494 nan 8.230 nan 0.000 0.499 4 P HA 0.204 nan 4.420 nan 0.000 0.279 4 P C -0.082 177.265 177.300 0.078 0.000 1.239 4 P CA 0.261 63.405 63.100 0.073 0.000 0.789 4 P CB 0.601 32.350 31.700 0.082 0.000 0.933 5 T N -0.051 114.534 114.554 0.051 0.000 2.903 5 T HA 0.440 4.785 4.350 -0.007 0.000 0.314 5 T C 0.866 175.596 174.700 0.050 0.000 1.078 5 T CA 0.575 62.699 62.100 0.039 0.000 1.114 5 T CB 0.181 69.063 68.868 0.023 0.000 0.987 5 T HN 0.902 nan 8.240 nan 0.000 0.548 6 G N 1.504 110.322 108.800 0.031 0.000 2.460 6 G HA2 -0.100 3.856 3.960 -0.007 0.000 0.207 6 G HA3 -0.100 3.856 3.960 -0.007 0.000 0.207 6 G C 0.267 175.157 174.900 -0.017 0.000 1.170 6 G CA -0.015 45.096 45.100 0.018 0.000 1.151 6 G HN 1.155 nan 8.290 nan 0.000 0.575 7 L N 0.193 121.387 121.223 -0.049 0.000 2.012 7 L HA 0.345 4.680 4.340 -0.007 0.000 0.210 7 L C 1.562 178.205 176.870 -0.378 0.000 1.073 7 L CA 2.286 56.973 54.840 -0.256 0.000 0.748 7 L CB -0.590 41.242 42.059 -0.378 0.000 0.891 7 L HN 0.419 nan 8.230 nan 0.000 0.431 8 F N -0.312 119.650 119.950 0.020 0.000 2.611 8 F HA 0.265 4.788 4.527 -0.006 0.000 0.321 8 F C 1.338 177.155 175.800 0.029 0.000 1.208 8 F CA 0.087 58.105 58.000 0.029 0.000 1.249 8 F CB -0.436 38.586 39.000 0.036 0.000 1.514 8 F HN 0.096 nan 8.300 nan 0.000 0.561 9 S N -1.475 114.293 115.700 0.113 0.000 2.572 9 S HA 0.200 4.666 4.470 -0.007 0.000 0.228 9 S C 0.144 174.776 174.600 0.052 0.000 0.963 9 S CA -0.482 57.763 58.200 0.076 0.000 0.939 9 S CB -0.325 62.895 63.200 0.034 0.000 0.804 9 S HN 0.300 nan 8.310 nan 0.000 0.480 10 N N 3.977 122.723 118.700 0.076 0.000 2.476 10 N HA 0.337 5.073 4.740 -0.007 0.000 0.257 10 N C -3.198 172.367 175.510 0.091 0.000 0.970 10 N CA -1.199 51.884 53.050 0.054 0.000 0.938 10 N CB 1.953 40.467 38.487 0.046 0.000 1.144 10 N HN 0.263 nan 8.380 nan 0.000 0.500 11 P HA 0.276 nan 4.420 nan 0.000 0.282 11 P C -0.712 176.695 177.300 0.179 0.000 1.262 11 P CA -0.094 63.036 63.100 0.051 0.000 0.773 11 P CB 1.048 32.440 31.700 -0.514 0.000 0.879 12 L N 3.217 124.672 121.223 0.388 0.000 2.409 12 L HA 0.486 4.822 4.340 -0.007 0.000 0.262 12 L C -0.298 176.751 176.870 0.298 0.000 0.992 12 L CA -0.921 54.087 54.840 0.280 0.000 0.817 12 L CB 2.281 44.439 42.059 0.165 0.000 1.350 12 L HN 0.295 nan 8.230 nan 0.000 0.411 13 c N 1.373 120.101 118.600 0.213 0.000 2.285 13 c HA 0.643 5.208 4.570 -0.007 0.000 0.335 13 c C 0.188 174.308 174.090 0.049 0.000 1.267 13 c CA -0.650 55.742 56.329 0.104 0.000 1.762 13 c CB -0.424 42.132 42.510 0.078 0.000 2.365 13 c HN 0.753 nan 8.230 nan 0.000 0.527 14 c N 1.729 120.337 118.600 0.014 0.000 2.779 14 c HA 0.686 5.252 4.570 -0.007 0.000 0.314 14 c C 1.625 175.707 174.090 -0.013 0.000 1.231 14 c CA -0.534 55.801 56.329 0.010 0.000 1.652 14 c CB 1.062 43.586 42.510 0.023 0.000 2.198 14 c HN 1.015 nan 8.230 nan 0.000 0.483 15 A N 0.740 123.555 122.820 -0.009 0.000 1.908 15 A HA 0.224 4.539 4.320 -0.007 0.000 0.218 15 A C 1.027 178.598 177.584 -0.022 0.000 1.181 15 A CA 2.553 54.580 52.037 -0.017 0.000 0.627 15 A CB -0.296 18.698 19.000 -0.011 0.000 0.818 15 A HN 1.056 nan 8.150 nan 0.000 0.445 16 T N -2.905 111.641 114.554 -0.014 0.000 2.722 16 T HA 0.354 4.700 4.350 -0.007 0.000 0.314 16 T C -2.272 172.426 174.700 -0.004 0.000 1.675 16 T CA -0.588 61.502 62.100 -0.017 0.000 1.003 16 T CB 0.960 69.817 68.868 -0.018 0.000 1.602 16 T HN 0.147 nan 8.240 nan 0.000 0.496 17 N N 2.078 120.775 118.700 -0.005 0.000 2.621 17 N HA 0.444 5.179 4.740 -0.007 0.000 0.237 17 N C -0.513 175.001 175.510 0.006 0.000 0.997 17 N CA -0.298 52.756 53.050 0.008 0.000 0.918 17 N CB 0.750 39.241 38.487 0.007 0.000 1.122 17 N HN 0.505 nan 8.380 nan 0.000 0.510 18 V N 4.978 124.898 119.914 0.010 0.000 2.617 18 V HA -0.044 4.072 4.120 -0.007 0.000 0.304 18 V C 1.584 177.685 176.094 0.011 0.000 1.040 18 V CA 0.147 62.452 62.300 0.008 0.000 1.149 18 V CB -0.149 31.680 31.823 0.011 0.000 0.914 18 V HN 0.761 nan 8.190 nan 0.000 0.487 19 L N 3.313 124.540 121.223 0.006 0.000 4.312 19 L HA -0.307 4.029 4.340 -0.007 0.000 0.427 19 L C 0.786 177.662 176.870 0.009 0.000 1.149 19 L CA 0.803 55.648 54.840 0.008 0.000 0.978 19 L CB -1.779 40.287 42.059 0.012 0.000 1.963 19 L HN 0.982 nan 8.230 nan 0.000 0.970 20 D N -2.849 117.555 120.400 0.007 0.000 3.041 20 D HA -0.221 4.414 4.640 -0.007 0.000 0.220 20 D C 0.612 176.918 176.300 0.010 0.000 1.157 20 D CA 1.230 55.232 54.000 0.004 0.000 0.876 20 D CB -0.844 39.955 40.800 -0.001 0.000 1.107 20 D HN 0.367 nan 8.370 nan 0.000 0.422 21 L N -1.074 120.166 121.223 0.028 0.000 2.815 21 L HA 0.289 4.624 4.340 -0.007 0.000 0.241 21 L C 0.082 176.997 176.870 0.076 0.000 1.047 21 L CA 0.329 55.203 54.840 0.057 0.000 0.939 21 L CB 0.535 42.628 42.059 0.057 0.000 1.490 21 L HN 0.008 nan 8.230 nan 0.000 0.510 22 I N 0.706 121.308 120.570 0.053 0.000 2.339 22 I HA 0.463 4.628 4.170 -0.007 0.000 0.290 22 I C 0.633 176.777 176.117 0.044 0.000 0.994 22 I CA -0.640 60.691 61.300 0.052 0.000 1.191 22 I CB 0.541 38.564 38.000 0.038 0.000 1.343 22 I HN 0.077 nan 8.210 nan 0.000 0.458 23 G N 5.957 114.790 108.800 0.054 0.000 2.370 23 G HA2 0.489 4.445 3.960 -0.007 0.000 0.272 23 G HA3 0.489 4.445 3.960 -0.007 0.000 0.272 23 G C -0.416 174.504 174.900 0.034 0.000 1.208 23 G CA -0.175 44.953 45.100 0.046 0.000 0.856 23 G HN 0.361 nan 8.290 nan 0.000 0.500 24 V N 2.896 122.824 119.914 0.023 0.000 2.581 24 V HA 0.320 4.436 4.120 -0.007 0.000 0.303 24 V C -0.028 176.075 176.094 0.015 0.000 1.041 24 V CA -0.621 61.690 62.300 0.017 0.000 0.907 24 V CB 1.761 33.590 31.823 0.010 0.000 0.994 24 V HN 0.899 nan 8.190 nan 0.000 0.442 25 D N 1.290 121.699 120.400 0.015 0.000 2.686 25 D HA -0.176 4.459 4.640 -0.007 0.000 0.235 25 D C 0.118 176.430 176.300 0.020 0.000 1.160 25 D CA 0.500 54.509 54.000 0.014 0.000 0.645 25 D CB -0.843 39.961 40.800 0.006 0.000 1.039 25 D HN 0.570 nan 8.370 nan 0.000 0.423 26 c N 0.698 119.316 118.600 0.030 0.000 2.539 26 c HA 0.492 5.058 4.570 -0.007 0.000 0.392 26 c C 1.026 175.144 174.090 0.046 0.000 1.269 26 c CA -0.277 56.079 56.329 0.044 0.000 2.250 26 c CB 0.787 43.331 42.510 0.057 0.000 2.584 26 c HN 0.180 nan 8.230 nan 0.000 0.589 27 K N 0.792 121.228 120.400 0.061 0.000 2.527 27 K HA 0.436 4.752 4.320 -0.007 0.000 0.260 27 K C -0.657 175.998 176.600 0.091 0.000 0.937 27 K CA -0.386 55.938 56.287 0.062 0.000 0.826 27 K CB 1.813 34.341 32.500 0.047 0.000 1.359 27 K HN 0.734 nan 8.250 nan 0.000 0.434 28 T N -0.047 114.555 114.554 0.080 0.000 2.919 28 T HA 0.240 4.585 4.350 -0.007 0.000 0.302 28 T C -2.255 172.521 174.700 0.128 0.000 1.031 28 T CA -1.338 60.815 62.100 0.088 0.000 1.127 28 T CB 0.223 69.123 68.868 0.053 0.000 0.952 28 T HN 0.161 nan 8.240 nan 0.000 0.540 29 P HA 0.188 nan 4.420 nan 0.000 0.269 29 P C 0.832 178.218 177.300 0.143 0.000 1.215 29 P CA -0.425 62.818 63.100 0.238 0.000 0.780 29 P CB 0.362 32.135 31.700 0.122 0.000 0.898 30 T N -1.234 113.448 114.554 0.213 0.000 3.176 30 T HA 0.460 4.805 4.350 -0.007 0.000 0.263 30 T C 0.531 175.170 174.700 -0.102 0.000 1.021 30 T CA -0.233 61.907 62.100 0.067 0.000 0.905 30 T CB -0.993 67.969 68.868 0.157 0.000 1.057 30 T HN 0.445 nan 8.240 nan 0.000 0.558 31 I N -3.314 117.092 120.570 -0.273 0.000 3.263 31 I HA 0.868 5.033 4.170 -0.007 0.000 0.314 31 I C -1.008 174.980 176.117 -0.215 0.000 1.269 31 I CA -2.113 59.030 61.300 -0.262 0.000 0.942 31 I CB 1.381 39.159 38.000 -0.370 0.000 1.305 31 I HN -0.063 nan 8.210 nan 0.000 0.474 32 A N 2.080 124.809 122.820 -0.151 0.000 2.450 32 A HA 0.528 4.844 4.320 -0.007 0.000 0.255 32 A C -0.037 177.467 177.584 -0.133 0.000 1.096 32 A CA -0.251 51.713 52.037 -0.122 0.000 0.778 32 A CB 0.323 19.274 19.000 -0.082 0.000 1.031 32 A HN 0.599 nan 8.150 nan 0.000 0.494 33 V N 4.208 124.027 119.914 -0.158 0.000 2.370 33 V HA 0.072 4.188 4.120 -0.007 0.000 0.279 33 V C 0.274 176.297 176.094 -0.119 0.000 1.280 33 V CA -0.198 62.004 62.300 -0.164 0.000 1.392 33 V CB -0.148 31.442 31.823 -0.390 0.000 1.464 33 V HN 0.951 nan 8.190 nan 0.000 0.525 34 D N 1.557 121.920 120.400 -0.062 0.000 2.178 34 D HA -0.056 4.580 4.640 -0.007 0.000 0.201 34 D C 1.267 177.564 176.300 -0.005 0.000 0.980 34 D CA 1.375 55.353 54.000 -0.036 0.000 0.842 34 D CB 0.308 41.094 40.800 -0.024 0.000 0.948 34 D HN 0.648 nan 8.370 nan 0.000 0.472 35 T N -4.132 110.437 114.554 0.026 0.000 2.916 35 T HA 0.545 4.891 4.350 -0.007 0.000 0.292 35 T C 1.337 176.110 174.700 0.122 0.000 1.064 35 T CA -0.433 61.702 62.100 0.057 0.000 1.011 35 T CB 1.917 70.814 68.868 0.049 0.000 1.152 35 T HN -0.081 nan 8.240 nan 0.000 0.510 36 G N 0.122 108.997 108.800 0.126 0.000 2.402 36 G HA2 0.069 4.025 3.960 -0.007 0.000 0.216 36 G HA3 0.069 4.025 3.960 -0.007 0.000 0.216 36 G C 1.670 176.663 174.900 0.155 0.000 1.162 36 G CA 0.758 45.963 45.100 0.175 0.000 0.777 36 G HN 1.104 nan 8.290 nan 0.000 0.539 37 A N 0.737 123.619 122.820 0.104 0.000 1.902 37 A HA 0.049 4.365 4.320 -0.007 0.000 0.217 37 A C 2.392 180.042 177.584 0.108 0.000 1.181 37 A CA 1.275 53.362 52.037 0.084 0.000 0.623 37 A CB -0.324 18.711 19.000 0.059 0.000 0.818 37 A HN 0.387 nan 8.150 nan 0.000 0.443 38 I N -1.755 118.890 120.570 0.124 0.000 2.252 38 I HA -0.167 3.999 4.170 -0.007 0.000 0.245 38 I C 2.364 178.626 176.117 0.241 0.000 1.102 38 I CA 1.015 62.396 61.300 0.136 0.000 1.385 38 I CB -0.396 37.655 38.000 0.085 0.000 1.064 38 I HN 0.380 nan 8.210 nan 0.000 0.414 39 F N 2.004 121.991 119.950 0.061 0.000 2.069 39 F HA -0.293 4.231 4.527 -0.005 0.000 0.298 39 F C 2.626 178.485 175.800 0.098 0.000 1.113 39 F CA 2.070 60.120 58.000 0.083 0.000 1.214 39 F CB -0.928 38.107 39.000 0.058 0.000 0.978 39 F HN 0.127 nan 8.300 nan 0.000 0.474 40 Q N -0.104 119.759 119.800 0.106 0.000 2.079 40 Q HA -0.127 4.209 4.340 -0.007 0.000 0.200 40 Q C 2.264 178.276 176.000 0.020 0.000 0.974 40 Q CA 1.631 57.402 55.803 -0.053 0.000 0.840 40 Q CB -0.314 28.401 28.738 -0.038 0.000 0.898 40 Q HN 0.413 nan 8.270 nan 0.000 0.430 41 A N 0.015 122.885 122.820 0.083 0.000 1.902 41 A HA -0.238 4.078 4.320 -0.007 0.000 0.217 41 A C 1.823 179.470 177.584 0.106 0.000 1.181 41 A CA 1.788 53.871 52.037 0.077 0.000 0.623 41 A CB -0.982 18.069 19.000 0.085 0.000 0.818 41 A HN 0.660 nan 8.150 nan 0.000 0.443 42 H N -0.572 118.544 119.070 0.078 0.000 2.321 42 H HA -0.151 4.401 4.556 -0.007 0.000 0.300 42 H C 1.977 177.348 175.328 0.072 0.000 1.087 42 H CA 2.120 58.219 56.048 0.085 0.000 1.319 42 H CB -0.724 29.115 29.762 0.128 0.000 1.379 42 H HN 0.411 nan 8.280 nan 0.000 0.501 43 c N 0.483 119.071 118.600 -0.021 0.000 2.422 43 c HA 0.038 4.604 4.570 -0.007 0.000 0.279 43 c C 3.084 177.104 174.090 -0.117 0.000 1.305 43 c CA 0.876 57.137 56.329 -0.113 0.000 1.757 43 c CB -1.347 41.106 42.510 -0.095 0.000 1.962 43 c HN 0.784 nan 8.230 nan 0.000 0.499 44 A N 1.335 124.109 122.820 -0.076 0.000 1.972 44 A HA -0.144 4.171 4.320 -0.007 0.000 0.219 44 A C 2.246 179.793 177.584 -0.061 0.000 1.169 44 A CA 2.064 54.065 52.037 -0.060 0.000 0.635 44 A CB -0.801 18.178 19.000 -0.035 0.000 0.810 44 A HN 0.714 nan 8.150 nan 0.000 0.446 45 S N -0.287 115.371 115.700 -0.071 0.000 2.500 45 S HA -0.094 4.372 4.470 -0.007 0.000 0.239 45 S C 1.179 175.732 174.600 -0.078 0.000 0.989 45 S CA 1.403 59.566 58.200 -0.061 0.000 0.951 45 S CB -0.274 62.897 63.200 -0.049 0.000 0.759 45 S HN 0.635 nan 8.310 nan 0.000 0.523 46 K N 0.511 120.847 120.400 -0.106 0.000 2.455 46 K HA 0.375 4.691 4.320 -0.007 0.000 0.206 46 K C 0.943 177.506 176.600 -0.062 0.000 1.027 46 K CA 0.176 56.412 56.287 -0.086 0.000 1.113 46 K CB 0.389 32.820 32.500 -0.115 0.000 0.850 46 K HN 0.372 nan 8.250 nan 0.000 0.503 47 G N 1.427 110.193 108.800 -0.057 0.000 2.203 47 G HA2 -0.281 3.674 3.960 -0.007 0.000 0.263 47 G HA3 -0.281 3.674 3.960 -0.007 0.000 0.263 47 G C 0.002 174.872 174.900 -0.051 0.000 1.012 47 G CA 0.634 45.706 45.100 -0.047 0.000 0.749 47 G HN 0.327 nan 8.290 nan 0.000 0.512 48 S N -0.869 114.794 115.700 -0.063 0.000 2.739 48 S HA 0.741 5.206 4.470 -0.007 0.000 0.306 48 S C 0.231 174.781 174.600 -0.084 0.000 1.115 48 S CA -0.761 57.401 58.200 -0.063 0.000 0.985 48 S CB 1.691 64.859 63.200 -0.054 0.000 1.133 48 S HN 0.426 nan 8.310 nan 0.000 0.541 49 K N 1.763 122.109 120.400 -0.090 0.000 2.208 49 K HA 0.500 4.816 4.320 -0.007 0.000 0.247 49 K C -2.783 173.689 176.600 -0.213 0.000 0.953 49 K CA -2.194 54.012 56.287 -0.134 0.000 0.837 49 K CB 1.263 33.702 32.500 -0.101 0.000 1.131 49 K HN 0.321 nan 8.250 nan 0.000 0.431 50 P HA 0.289 nan 4.420 nan 0.000 0.297 50 P C -1.059 175.982 177.300 -0.431 0.000 1.331 50 P CA -0.267 62.325 63.100 -0.848 0.000 0.803 50 P CB 0.748 31.460 31.700 -1.646 0.000 0.929 51 L N 3.169 124.331 121.223 -0.101 0.000 2.333 51 L HA 0.614 4.949 4.340 -0.007 0.000 0.263 51 L C -0.313 176.717 176.870 0.267 0.000 1.014 51 L CA -0.956 53.930 54.840 0.077 0.000 0.820 51 L CB 2.329 44.430 42.059 0.070 0.000 1.352 51 L HN 0.302 nan 8.230 nan 0.000 0.421 52 c N 0.981 119.714 118.600 0.221 0.000 2.301 52 c HA 0.669 5.235 4.570 -0.007 0.000 0.323 52 c C 0.195 174.476 174.090 0.318 0.000 1.265 52 c CA -0.767 55.718 56.329 0.260 0.000 1.503 52 c CB 0.071 42.716 42.510 0.225 0.000 2.195 52 c HN 0.795 nan 8.230 nan 0.000 0.477 53 c N 1.362 120.126 118.600 0.273 0.000 2.871 53 c HA 0.551 5.117 4.570 -0.007 0.000 0.351 53 c C 1.683 175.837 174.090 0.107 0.000 1.338 53 c CA -0.589 55.900 56.329 0.267 0.000 1.686 53 c CB 1.081 43.692 42.510 0.169 0.000 2.135 53 c HN 0.756 nan 8.230 nan 0.000 0.476 54 V N -0.837 119.061 119.914 -0.026 0.000 3.510 54 V HA 0.456 4.571 4.120 -0.007 0.000 0.270 54 V C 0.682 176.743 176.094 -0.055 0.000 1.201 54 V CA 0.862 63.080 62.300 -0.136 0.000 1.166 54 V CB -1.752 29.945 31.823 -0.210 0.000 0.825 54 V HN 2.273 nan 8.190 nan 0.000 0.484 55 A N -1.282 121.535 122.820 -0.004 0.000 2.435 55 A HA 0.138 4.454 4.320 -0.007 0.000 0.686 55 A C -0.691 176.895 177.584 0.002 0.000 0.138 55 A CA -0.447 51.593 52.037 0.004 0.000 0.024 55 A CB -2.478 16.517 19.000 -0.009 0.000 3.974 55 A HN 0.491 nan 8.150 nan 0.000 0.548 56 P HA -0.136 nan 4.420 nan 0.000 0.277 56 P C 1.018 178.323 177.300 0.008 0.000 0.819 56 P CA 3.997 67.104 63.100 0.011 0.000 1.008 56 P CB -0.923 30.780 31.700 0.006 0.000 0.903 57 V N -7.542 112.374 119.914 0.002 0.000 3.398 57 V HA 0.242 4.358 4.120 -0.007 0.000 0.488 57 V C -0.839 175.257 176.094 0.003 0.000 0.682 57 V CA 0.147 62.447 62.300 0.000 0.000 2.034 57 V CB -1.560 30.264 31.823 0.001 0.000 2.477 57 V HN 1.533 nan 8.190 nan 0.000 0.503 58 A N 1.414 124.235 122.820 0.002 0.000 3.192 58 A HA 0.716 5.031 4.320 -0.007 0.000 0.225 58 A C -0.030 177.555 177.584 0.002 0.000 1.208 58 A CA 0.730 52.769 52.037 0.003 0.000 1.176 58 A CB -0.558 18.443 19.000 0.002 0.000 1.318 58 A HN 2.323 nan 8.150 nan 0.000 0.804 59 D N -1.302 119.100 120.400 0.003 0.000 2.488 59 D HA 0.158 4.794 4.640 -0.007 0.000 0.123 59 D C 0.530 176.833 176.300 0.004 0.000 1.487 59 D CA 0.374 54.375 54.000 0.003 0.000 1.423 59 D CB -0.090 40.710 40.800 0.001 0.000 2.171 59 D HN 0.337 nan 8.370 nan 0.000 0.257 60 Q N 0.685 120.488 119.800 0.005 0.000 2.495 60 Q HA 0.658 4.993 4.340 -0.007 0.000 0.287 60 Q C -1.371 174.636 176.000 0.011 0.000 1.078 60 Q CA -0.322 55.486 55.803 0.008 0.000 0.793 60 Q CB 2.283 31.026 28.738 0.007 0.000 1.459 60 Q HN 0.390 nan 8.270 nan 0.000 0.422 61 A N 1.578 124.407 122.820 0.015 0.000 2.616 61 A HA 0.173 4.488 4.320 -0.007 0.000 0.242 61 A C -0.277 177.322 177.584 0.024 0.000 0.987 61 A CA 0.857 52.907 52.037 0.021 0.000 0.800 61 A CB -1.038 17.976 19.000 0.024 0.000 0.883 61 A HN 0.697 nan 8.150 nan 0.000 0.496 62 L N 2.096 123.337 121.223 0.030 0.000 2.292 62 L HA 0.686 5.022 4.340 -0.007 0.000 0.284 62 L C -0.395 176.512 176.870 0.062 0.000 1.065 62 L CA -0.937 53.923 54.840 0.034 0.000 0.806 62 L CB 0.594 42.672 42.059 0.032 0.000 1.175 62 L HN 0.433 nan 8.230 nan 0.000 0.431 63 L N 4.376 125.639 121.223 0.067 0.000 2.455 63 L HA 0.312 4.647 4.340 -0.007 0.000 0.272 63 L C -0.054 176.975 176.870 0.265 0.000 1.174 63 L CA 0.776 55.707 54.840 0.151 0.000 0.869 63 L CB 0.516 42.652 42.059 0.129 0.000 1.130 63 L HN 0.840 nan 8.230 nan 0.000 0.474 64 c N 2.314 121.095 118.600 0.302 0.000 2.994 64 c HA 0.668 5.234 4.570 -0.007 0.000 0.304 64 c C -0.471 173.685 174.090 0.109 0.000 1.273 64 c CA -0.974 55.526 56.329 0.285 0.000 1.537 64 c CB 2.403 45.004 42.510 0.152 0.000 2.001 64 c HN 0.641 nan 8.230 nan 0.000 0.471 65 Q N 1.347 121.135 119.800 -0.020 0.000 2.347 65 Q HA 0.328 4.664 4.340 -0.007 0.000 0.271 65 Q C -0.793 175.161 176.000 -0.076 0.000 1.064 65 Q CA -0.506 55.160 55.803 -0.229 0.000 0.800 65 Q CB 2.422 30.793 28.738 -0.613 0.000 1.304 65 Q HN 0.758 nan 8.270 nan 0.000 0.438 66 K N 1.041 121.401 120.400 -0.066 0.000 2.448 66 K HA 0.252 4.568 4.320 -0.007 0.000 0.278 66 K C -0.334 176.257 176.600 -0.014 0.000 1.009 66 K CA 0.024 56.294 56.287 -0.027 0.000 0.995 66 K CB 0.583 33.082 32.500 -0.002 0.000 0.917 66 K HN 0.682 nan 8.250 nan 0.000 0.481 67 A N 4.759 127.578 122.820 -0.001 0.000 2.511 67 A HA 0.079 4.394 4.320 -0.007 0.000 0.242 67 A C 0.133 177.735 177.584 0.030 0.000 1.069 67 A CA -0.444 51.630 52.037 0.062 0.000 0.763 67 A CB 0.019 19.059 19.000 0.067 0.000 1.001 67 A HN 0.785 nan 8.150 nan 0.000 0.498 68 I N 2.041 122.633 120.570 0.037 0.000 2.754 68 I HA 0.403 4.569 4.170 -0.007 0.000 0.285 68 I C 1.494 177.613 176.117 0.004 0.000 1.166 68 I CA 1.955 63.255 61.300 -0.001 0.000 1.417 68 I CB 0.726 38.725 38.000 -0.002 0.000 1.382 68 I HN 1.314 nan 8.210 nan 0.000 0.588 69 G N 3.632 112.407 108.800 -0.041 0.000 2.900 69 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.223 69 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.223 69 G C 0.581 175.469 174.900 -0.019 0.000 1.293 69 G CA 0.515 45.593 45.100 -0.036 0.000 0.792 69 G HN 1.052 nan 8.290 nan 0.000 0.527 70 T N -1.257 113.308 114.554 0.019 0.000 2.663 70 T HA 0.534 4.880 4.350 -0.007 0.000 0.325 70 T C -0.025 174.784 174.700 0.181 0.000 1.059 70 T CA 1.033 63.166 62.100 0.056 0.000 1.039 70 T CB 1.768 70.631 68.868 -0.009 0.000 0.996 70 T HN 1.519 nan 8.240 nan 0.000 0.539 71 F N 0.000 119.919 119.950 -0.052 0.000 0.000 71 F HA 0.000 4.525 4.527 -0.004 0.000 0.000 71 F CA 0.000 57.973 58.000 -0.045 0.000 0.000 71 F CB 0.000 38.981 39.000 -0.031 0.000 0.000 71 F HN 0.000 nan 8.300 nan 0.000 0.000