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 3i3t_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 176.231 176.300 -0.115 0.000 0.000 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.000 1 M CB 0.000 32.553 32.600 -0.079 0.000 0.000 2 Q N 3.619 123.325 119.800 -0.156 0.000 2.331 2 Q HA 0.865 5.205 4.340 -0.000 0.000 0.267 2 Q C -1.065 174.695 176.000 -0.400 0.000 1.006 2 Q CA -0.864 54.776 55.803 -0.272 0.000 0.818 2 Q CB 2.396 30.957 28.738 -0.295 0.000 1.276 2 Q HN 0.755 nan 8.270 nan 0.000 0.450 3 I N -1.666 118.645 120.570 -0.433 0.000 2.957 3 I HA 0.717 4.887 4.170 -0.000 0.000 0.310 3 I C -1.330 174.451 176.117 -0.559 0.000 1.063 3 I CA -1.397 59.650 61.300 -0.422 0.000 1.033 3 I CB 1.616 39.499 38.000 -0.195 0.000 1.230 3 I HN 0.441 nan 8.210 nan 0.000 0.447 4 F N 2.422 122.353 119.950 -0.032 0.000 2.508 4 F HA 0.701 5.228 4.527 -0.000 0.000 0.325 4 F C -0.265 175.496 175.800 -0.064 0.000 1.090 4 F CA -0.917 57.059 58.000 -0.041 0.000 0.945 4 F CB 2.184 41.162 39.000 -0.036 0.000 1.156 4 F HN 0.112 nan 8.300 nan 0.000 0.463 5 V N 2.621 122.615 119.914 0.134 0.000 2.444 5 V HA 0.339 4.459 4.120 -0.000 0.000 0.294 5 V C -0.404 175.700 176.094 0.016 0.000 1.022 5 V CA -1.205 61.113 62.300 0.031 0.000 0.850 5 V CB 1.741 33.574 31.823 0.016 0.000 0.992 5 V HN 0.620 nan 8.190 nan 0.000 0.426 6 K N 3.228 123.593 120.400 -0.057 0.000 2.276 6 K HA 0.521 4.841 4.320 -0.000 0.000 0.285 6 K C 0.423 177.032 176.600 0.016 0.000 1.062 6 K CA -0.256 56.014 56.287 -0.029 0.000 0.918 6 K CB 1.016 33.478 32.500 -0.063 0.000 1.055 6 K HN 0.932 nan 8.250 nan 0.000 0.477 7 T N 0.542 115.111 114.554 0.025 0.000 2.884 7 T HA 0.165 4.515 4.350 -0.000 0.000 0.277 7 T C 1.309 176.029 174.700 0.034 0.000 0.976 7 T CA -0.892 61.226 62.100 0.029 0.000 0.956 7 T CB 0.525 69.406 68.868 0.023 0.000 1.113 7 T HN 0.323 nan 8.240 nan 0.000 0.554 8 L N 1.331 122.571 121.223 0.029 0.000 2.089 8 L HA -0.066 4.273 4.340 -0.000 0.000 0.213 8 L C 2.966 179.849 176.870 0.022 0.000 1.079 8 L CA 2.629 57.485 54.840 0.026 0.000 0.758 8 L CB -1.501 40.570 42.059 0.019 0.000 0.891 8 L HN 1.076 nan 8.230 nan 0.000 0.433 9 T N -4.925 109.640 114.554 0.019 0.000 3.100 9 T HA 0.365 4.715 4.350 -0.000 0.000 0.253 9 T C 1.501 176.211 174.700 0.016 0.000 1.118 9 T CA 0.587 62.696 62.100 0.015 0.000 1.058 9 T CB 0.316 69.191 68.868 0.012 0.000 0.953 9 T HN 0.457 nan 8.240 nan 0.000 0.515 10 G N 1.237 110.050 108.800 0.021 0.000 2.254 10 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.225 10 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.225 10 G C 0.059 174.966 174.900 0.012 0.000 1.003 10 G CA 0.009 45.121 45.100 0.021 0.000 0.622 10 G HN 0.812 nan 8.290 nan 0.000 0.507 11 K N 1.909 122.316 120.400 0.011 0.000 2.451 11 K HA 0.451 4.771 4.320 -0.000 0.000 0.280 11 K C 0.060 176.668 176.600 0.013 0.000 1.020 11 K CA 0.729 57.021 56.287 0.008 0.000 1.008 11 K CB 0.238 32.745 32.500 0.012 0.000 0.917 11 K HN 0.123 nan 8.250 nan 0.000 0.478 12 T N 5.500 120.059 114.554 0.009 0.000 2.799 12 T HA 0.344 4.694 4.350 -0.000 0.000 0.286 12 T C 0.114 174.858 174.700 0.075 0.000 0.973 12 T CA -0.701 61.415 62.100 0.027 0.000 1.035 12 T CB 0.262 69.114 68.868 -0.028 0.000 0.932 12 T HN 0.572 nan 8.240 nan 0.000 0.469 13 I N -0.065 120.566 120.570 0.101 0.000 2.577 13 I HA 0.661 4.831 4.170 -0.000 0.000 0.305 13 I C -0.332 175.890 176.117 0.175 0.000 0.986 13 I CA -0.760 60.605 61.300 0.108 0.000 1.189 13 I CB 1.679 39.710 38.000 0.052 0.000 1.355 13 I HN 0.340 nan 8.210 nan 0.000 0.476 14 T N 6.566 121.190 114.554 0.117 0.000 2.767 14 T HA 0.640 4.990 4.350 -0.000 0.000 0.284 14 T C -0.156 174.501 174.700 -0.073 0.000 0.973 14 T CA -0.403 61.694 62.100 -0.006 0.000 0.996 14 T CB 1.060 69.939 68.868 0.020 0.000 0.927 14 T HN 0.392 nan 8.240 nan 0.000 0.456 15 L N 2.219 123.351 121.223 -0.152 0.000 2.341 15 L HA 0.685 5.025 4.340 -0.000 0.000 0.267 15 L C -0.202 176.582 176.870 -0.144 0.000 1.009 15 L CA -1.181 53.589 54.840 -0.115 0.000 0.819 15 L CB 2.108 44.113 42.059 -0.090 0.000 1.323 15 L HN 0.456 nan 8.230 nan 0.000 0.425 16 E N 1.814 121.955 120.200 -0.099 0.000 2.114 16 E HA 0.553 4.902 4.350 -0.000 0.000 0.266 16 E C -1.225 175.329 176.600 -0.076 0.000 0.896 16 E CA -0.516 55.830 56.400 -0.091 0.000 0.750 16 E CB 1.464 31.124 29.700 -0.066 0.000 1.121 16 E HN 0.395 nan 8.360 nan 0.000 0.413 17 V N 0.892 120.757 119.914 -0.083 0.000 3.102 17 V HA 0.723 4.843 4.120 -0.000 0.000 0.312 17 V C -0.681 175.378 176.094 -0.059 0.000 1.135 17 V CA -1.030 61.229 62.300 -0.068 0.000 1.022 17 V CB 2.121 33.896 31.823 -0.079 0.000 1.056 17 V HN 0.465 nan 8.190 nan 0.000 0.436 18 E N 1.434 121.605 120.200 -0.047 0.000 2.221 18 E HA 0.479 4.829 4.350 -0.000 0.000 0.268 18 E C -2.377 174.199 176.600 -0.041 0.000 0.933 18 E CA -2.621 53.755 56.400 -0.041 0.000 0.809 18 E CB 1.548 31.229 29.700 -0.031 0.000 1.190 18 E HN 0.454 nan 8.360 nan 0.000 0.406 19 P HA -0.048 nan 4.420 nan 0.000 0.227 19 P C 0.534 177.816 177.300 -0.030 0.000 1.145 19 P CA 1.144 64.222 63.100 -0.037 0.000 0.769 19 P CB 0.364 32.046 31.700 -0.031 0.000 0.769 20 S N -2.120 113.564 115.700 -0.026 0.000 2.539 20 S HA 0.073 4.543 4.470 -0.000 0.000 0.221 20 S C 0.407 174.997 174.600 -0.018 0.000 0.987 20 S CA -0.212 57.976 58.200 -0.021 0.000 0.929 20 S CB -0.248 62.940 63.200 -0.019 0.000 0.832 20 S HN 0.141 nan 8.310 nan 0.000 0.492 21 D N 4.018 124.406 120.400 -0.021 0.000 2.493 21 D HA 0.072 4.712 4.640 -0.000 0.000 0.240 21 D C 0.902 177.197 176.300 -0.008 0.000 1.142 21 D CA 0.555 54.544 54.000 -0.018 0.000 0.872 21 D CB 0.858 41.642 40.800 -0.027 0.000 1.173 21 D HN 0.341 nan 8.370 nan 0.000 0.467 22 T N -0.021 114.532 114.554 -0.002 0.000 2.640 22 T HA 0.056 4.406 4.350 -0.000 0.000 0.316 22 T C 1.729 176.438 174.700 0.014 0.000 1.036 22 T CA -0.428 61.679 62.100 0.011 0.000 1.009 22 T CB 0.489 69.363 68.868 0.010 0.000 1.017 22 T HN 0.227 nan 8.240 nan 0.000 0.530 23 I N 0.804 121.392 120.570 0.030 0.000 2.584 23 I HA 0.021 4.190 4.170 -0.000 0.000 0.255 23 I C 2.472 178.594 176.117 0.009 0.000 1.145 23 I CA 0.832 62.145 61.300 0.021 0.000 1.462 23 I CB -0.565 37.459 38.000 0.040 0.000 1.102 23 I HN 0.679 nan 8.210 nan 0.000 0.433 24 E N 0.661 120.868 120.200 0.012 0.000 2.085 24 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 24 E C 1.808 178.408 176.600 -0.001 0.000 0.994 24 E CA 1.563 57.967 56.400 0.006 0.000 0.801 24 E CB -0.564 29.141 29.700 0.007 0.000 0.743 24 E HN 0.504 nan 8.360 nan 0.000 0.453 25 N N -0.122 118.577 118.700 -0.003 0.000 2.043 25 N HA -0.171 4.569 4.740 -0.000 0.000 0.193 25 N C 1.678 177.179 175.510 -0.015 0.000 1.037 25 N CA 1.608 54.653 53.050 -0.009 0.000 0.851 25 N CB -0.051 38.428 38.487 -0.012 0.000 1.027 25 N HN -0.050 nan 8.380 nan 0.000 0.422 26 V N 1.400 121.303 119.914 -0.018 0.000 2.287 26 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 26 V C 1.940 178.023 176.094 -0.018 0.000 1.053 26 V CA 1.672 63.957 62.300 -0.026 0.000 1.027 26 V CB -0.447 31.356 31.823 -0.034 0.000 0.646 26 V HN 0.332 nan 8.190 nan 0.000 0.447 27 K N 0.334 120.728 120.400 -0.011 0.000 2.147 27 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 27 K C 2.310 178.907 176.600 -0.005 0.000 1.049 27 K CA 1.343 57.627 56.287 -0.006 0.000 0.936 27 K CB -0.411 32.088 32.500 -0.001 0.000 0.722 27 K HN 0.484 nan 8.250 nan 0.000 0.446 28 A N 2.339 125.155 122.820 -0.006 0.000 1.902 28 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 28 A C 1.872 179.451 177.584 -0.008 0.000 1.181 28 A CA 1.432 53.465 52.037 -0.006 0.000 0.623 28 A CB -0.224 18.772 19.000 -0.007 0.000 0.818 28 A HN 0.161 nan 8.150 nan 0.000 0.443 29 K N -0.425 119.968 120.400 -0.012 0.000 2.148 29 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 29 K C 1.736 178.330 176.600 -0.011 0.000 1.050 29 K CA 1.301 57.579 56.287 -0.015 0.000 0.942 29 K CB -0.341 32.146 32.500 -0.023 0.000 0.724 29 K HN 0.586 nan 8.250 nan 0.000 0.446 30 I N 1.253 121.818 120.570 -0.008 0.000 2.500 30 I HA -0.218 3.952 4.170 -0.000 0.000 0.252 30 I C 2.864 178.980 176.117 -0.000 0.000 1.142 30 I CA 0.810 62.108 61.300 -0.003 0.000 1.451 30 I CB -0.194 37.805 38.000 -0.002 0.000 1.093 30 I HN 0.199 nan 8.210 nan 0.000 0.430 31 Q N 1.358 121.157 119.800 -0.001 0.000 2.020 31 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 31 Q C 1.669 177.669 176.000 -0.000 0.000 0.982 31 Q CA 2.133 57.936 55.803 0.000 0.000 0.838 31 Q CB 0.022 28.760 28.738 0.000 0.000 0.899 31 Q HN 0.436 nan 8.270 nan 0.000 0.423 32 D N 0.237 120.635 120.400 -0.002 0.000 2.158 32 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 32 D C 1.580 177.879 176.300 -0.001 0.000 0.995 32 D CA 1.366 55.364 54.000 -0.002 0.000 0.846 32 D CB -0.065 40.732 40.800 -0.005 0.000 0.941 32 D HN 0.264 nan 8.370 nan 0.000 0.456 33 K N -0.475 119.924 120.400 -0.000 0.000 2.284 33 K HA -0.019 4.301 4.320 -0.000 0.000 0.198 33 K C 1.519 178.122 176.600 0.005 0.000 1.048 33 K CA 0.557 56.845 56.287 0.002 0.000 0.987 33 K CB 0.532 33.034 32.500 0.002 0.000 0.800 33 K HN -0.173 nan 8.250 nan 0.000 0.486 34 E N -1.893 118.310 120.200 0.005 0.000 2.474 34 E HA 0.187 4.537 4.350 -0.000 0.000 0.215 34 E C 0.294 176.898 176.600 0.006 0.000 0.867 34 E CA 0.693 57.097 56.400 0.007 0.000 1.135 34 E CB 1.536 31.241 29.700 0.009 0.000 1.147 34 E HN 0.252 nan 8.360 nan 0.000 0.534 35 G N 0.920 109.723 108.800 0.005 0.000 2.131 35 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.223 35 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.223 35 G C 0.053 174.956 174.900 0.005 0.000 0.990 35 G CA 0.252 45.355 45.100 0.004 0.000 0.671 35 G HN 0.193 nan 8.290 nan 0.000 0.521 36 I N 1.548 122.121 120.570 0.005 0.000 2.339 36 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 36 I C -2.120 174.000 176.117 0.005 0.000 0.994 36 I CA -2.566 58.737 61.300 0.006 0.000 1.191 36 I CB 1.875 39.880 38.000 0.008 0.000 1.343 36 I HN -0.160 nan 8.210 nan 0.000 0.458 37 P HA 0.150 nan 4.420 nan 0.000 0.271 37 P C -2.111 175.192 177.300 0.005 0.000 1.218 37 P CA -1.244 61.859 63.100 0.004 0.000 0.780 37 P CB 0.183 31.886 31.700 0.004 0.000 0.901 38 P HA -0.247 nan 4.420 nan 0.000 0.216 38 P C 0.822 178.126 177.300 0.006 0.000 1.157 38 P CA 1.773 64.876 63.100 0.005 0.000 0.880 38 P CB -0.372 31.330 31.700 0.004 0.000 0.791 39 D N -1.192 119.212 120.400 0.006 0.000 2.384 39 D HA -0.178 4.462 4.640 -0.000 0.000 0.222 39 D C 1.480 177.784 176.300 0.008 0.000 0.976 39 D CA 1.034 55.038 54.000 0.007 0.000 0.915 39 D CB -0.892 39.912 40.800 0.007 0.000 0.896 39 D HN 0.309 nan 8.370 nan 0.000 0.523 40 Q N -0.593 119.211 119.800 0.008 0.000 2.317 40 Q HA 0.106 4.446 4.340 -0.000 0.000 0.220 40 Q C 0.147 176.152 176.000 0.009 0.000 0.873 40 Q CA -0.041 55.767 55.803 0.008 0.000 0.936 40 Q CB 0.529 29.271 28.738 0.008 0.000 1.105 40 Q HN 0.458 nan 8.270 nan 0.000 0.520 41 Q N 1.436 121.241 119.800 0.009 0.000 2.288 41 Q HA 0.329 4.669 4.340 -0.000 0.000 0.254 41 Q C -0.572 175.435 176.000 0.011 0.000 0.932 41 Q CA 0.265 56.075 55.803 0.011 0.000 0.902 41 Q CB 0.935 29.678 28.738 0.009 0.000 1.203 41 Q HN -0.000 nan 8.270 nan 0.000 0.415 42 R N 1.892 122.401 120.500 0.014 0.000 2.480 42 R HA 0.460 4.800 4.340 -0.000 0.000 0.306 42 R C -1.055 175.256 176.300 0.019 0.000 0.958 42 R CA -0.735 55.373 56.100 0.013 0.000 0.861 42 R CB 1.260 31.568 30.300 0.014 0.000 1.171 42 R HN 0.337 nan 8.270 nan 0.000 0.445 43 L N 5.016 126.244 121.223 0.009 0.000 2.307 43 L HA 0.527 4.867 4.340 -0.000 0.000 0.284 43 L C -0.177 176.706 176.870 0.022 0.000 1.023 43 L CA -0.520 54.331 54.840 0.017 0.000 0.810 43 L CB 1.355 43.408 42.059 -0.010 0.000 1.231 43 L HN 0.614 nan 8.230 nan 0.000 0.423 44 I N 3.855 124.475 120.570 0.084 0.000 2.406 44 I HA 0.418 4.588 4.170 -0.000 0.000 0.290 44 I C -0.809 175.437 176.117 0.216 0.000 0.999 44 I CA -0.394 60.964 61.300 0.096 0.000 1.124 44 I CB 2.007 40.042 38.000 0.059 0.000 1.289 44 I HN 0.364 nan 8.210 nan 0.000 0.441 45 F N 6.139 126.075 119.950 -0.024 0.000 2.557 45 F HA 0.649 5.176 4.527 -0.000 0.000 0.316 45 F C 0.601 176.402 175.800 0.001 0.000 1.141 45 F CA -0.585 57.420 58.000 0.008 0.000 0.922 45 F CB 1.772 40.734 39.000 -0.064 0.000 1.194 45 F HN 0.650 nan 8.300 nan 0.000 0.443 46 A N 3.772 126.184 122.820 -0.679 0.000 2.799 46 A HA 0.103 4.423 4.320 -0.000 0.000 0.287 46 A C 1.670 179.126 177.584 -0.214 0.000 1.484 46 A CA 1.568 53.279 52.037 -0.544 0.000 0.813 46 A CB -2.239 16.344 19.000 -0.695 0.000 1.009 46 A HN 2.750 nan 8.150 nan 0.000 0.545 47 G N -2.304 106.410 108.800 -0.143 0.000 2.179 47 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 47 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 47 G C 0.060 174.937 174.900 -0.038 0.000 0.977 47 G CA 1.027 46.077 45.100 -0.084 0.000 0.641 47 G HN 1.129 nan 8.290 nan 0.000 0.533 48 K N 0.370 120.759 120.400 -0.018 0.000 2.182 48 K HA 0.452 4.772 4.320 -0.000 0.000 0.262 48 K C 0.136 176.724 176.600 -0.019 0.000 0.957 48 K CA -0.576 55.717 56.287 0.010 0.000 0.842 48 K CB 1.589 34.128 32.500 0.065 0.000 1.099 48 K HN 0.254 nan 8.250 nan 0.000 0.438 49 Q N 3.009 122.802 119.800 -0.012 0.000 2.288 49 Q HA 0.126 4.465 4.340 -0.000 0.000 0.258 49 Q C -0.893 175.062 176.000 -0.074 0.000 0.957 49 Q CA -0.707 55.079 55.803 -0.027 0.000 0.919 49 Q CB 0.586 29.325 28.738 0.001 0.000 1.185 49 Q HN 0.262 nan 8.270 nan 0.000 0.408 50 L N 4.417 125.551 121.223 -0.148 0.000 2.331 50 L HA 0.179 4.519 4.340 -0.000 0.000 0.278 50 L C 0.039 176.902 176.870 -0.012 0.000 1.106 50 L CA 0.501 55.193 54.840 -0.247 0.000 0.824 50 L CB 1.087 42.964 42.059 -0.303 0.000 1.142 50 L HN 0.636 nan 8.230 nan 0.000 0.443 51 E N 2.460 122.743 120.200 0.138 0.000 2.249 51 E HA 0.193 4.542 4.350 -0.000 0.000 0.280 51 E C -0.925 175.742 176.600 0.113 0.000 1.016 51 E CA -0.941 55.535 56.400 0.127 0.000 0.830 51 E CB 1.092 30.880 29.700 0.147 0.000 1.081 51 E HN 0.398 nan 8.360 nan 0.000 0.395 52 D N 1.228 121.667 120.400 0.065 0.000 2.493 52 D HA 0.138 4.778 4.640 -0.000 0.000 0.240 52 D C 1.181 177.512 176.300 0.051 0.000 1.142 52 D CA 1.251 55.280 54.000 0.049 0.000 0.872 52 D CB 1.110 41.928 40.800 0.031 0.000 1.173 52 D HN 0.813 nan 8.370 nan 0.000 0.467 53 G N 2.115 110.942 108.800 0.044 0.000 2.307 53 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.210 53 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.210 53 G C 0.575 175.492 174.900 0.029 0.000 1.005 53 G CA -0.470 44.648 45.100 0.031 0.000 0.634 53 G HN 0.422 nan 8.290 nan 0.000 0.496 54 R N 1.187 121.722 120.500 0.058 0.000 2.574 54 R HA 0.709 5.048 4.340 -0.000 0.000 0.266 54 R C 0.634 176.968 176.300 0.057 0.000 1.157 54 R CA 0.566 56.691 56.100 0.041 0.000 1.187 54 R CB -0.413 29.923 30.300 0.060 0.000 1.179 54 R HN 0.666 nan 8.270 nan 0.000 0.600 55 T N -2.904 111.668 114.554 0.030 0.000 2.916 55 T HA 0.299 4.649 4.350 -0.000 0.000 0.292 55 T C 1.090 175.829 174.700 0.064 0.000 1.064 55 T CA -0.897 61.221 62.100 0.030 0.000 1.011 55 T CB 1.107 69.969 68.868 -0.009 0.000 1.152 55 T HN 0.091 nan 8.240 nan 0.000 0.510 56 L N 1.634 122.875 121.223 0.030 0.000 2.043 56 L HA -0.056 4.283 4.340 -0.000 0.000 0.212 56 L C 3.003 179.872 176.870 -0.001 0.000 1.075 56 L CA 2.103 56.946 54.840 0.005 0.000 0.752 56 L CB -1.595 40.432 42.059 -0.055 0.000 0.891 56 L HN 0.997 nan 8.230 nan 0.000 0.432 57 S N -0.560 115.129 115.700 -0.018 0.000 2.381 57 S HA -0.271 4.199 4.470 -0.000 0.000 0.230 57 S C 1.762 176.337 174.600 -0.041 0.000 1.052 57 S CA 1.905 60.089 58.200 -0.027 0.000 1.068 57 S CB -0.312 62.870 63.200 -0.031 0.000 0.918 57 S HN 0.504 nan 8.310 nan 0.000 0.448 58 D N -0.744 119.604 120.400 -0.087 0.000 2.218 58 D HA -0.074 4.566 4.640 -0.000 0.000 0.204 58 D C 1.048 177.148 176.300 -0.333 0.000 0.976 58 D CA 1.100 54.961 54.000 -0.232 0.000 0.853 58 D CB -0.184 40.404 40.800 -0.355 0.000 0.939 58 D HN 0.604 nan 8.370 nan 0.000 0.481 59 Y N -0.232 120.057 120.300 -0.017 0.000 2.458 59 Y HA 0.129 4.678 4.550 -0.000 0.000 0.256 59 Y C 0.780 176.701 175.900 0.035 0.000 1.159 59 Y CA -0.312 57.799 58.100 0.018 0.000 1.261 59 Y CB 0.285 38.737 38.460 -0.013 0.000 1.119 59 Y HN -0.184 nan 8.280 nan 0.000 0.524 60 N N 0.846 119.605 118.700 0.098 0.000 2.815 60 N HA -0.205 4.534 4.740 -0.000 0.000 0.248 60 N C -0.873 174.647 175.510 0.017 0.000 1.110 60 N CA 0.294 53.391 53.050 0.078 0.000 0.699 60 N CB -1.477 37.092 38.487 0.136 0.000 1.040 60 N HN 0.334 nan 8.380 nan 0.000 0.555 61 I N 1.794 122.285 120.570 -0.132 0.000 2.347 61 I HA 0.039 4.209 4.170 -0.000 0.000 0.294 61 I C 1.026 177.062 176.117 -0.134 0.000 1.090 61 I CA 0.070 61.175 61.300 -0.325 0.000 1.314 61 I CB 0.544 38.250 38.000 -0.490 0.000 1.423 61 I HN 0.022 nan 8.210 nan 0.000 0.503 62 Q N 5.807 125.575 119.800 -0.053 0.000 2.252 62 Q HA 0.326 4.666 4.340 -0.000 0.000 0.256 62 Q C -0.199 175.795 176.000 -0.011 0.000 1.020 62 Q CA -1.152 54.645 55.803 -0.010 0.000 0.913 62 Q CB 1.636 30.396 28.738 0.036 0.000 1.286 62 Q HN 0.467 nan 8.270 nan 0.000 0.480 63 K N 0.684 121.079 120.400 -0.009 0.000 2.569 63 K HA -0.188 4.131 4.320 -0.000 0.000 0.280 63 K C -0.392 176.230 176.600 0.038 0.000 0.984 63 K CA 1.071 57.350 56.287 -0.014 0.000 1.064 63 K CB 0.188 32.684 32.500 -0.006 0.000 0.866 63 K HN 0.704 nan 8.250 nan 0.000 0.492 64 E N 0.161 120.379 120.200 0.030 0.000 3.673 64 E HA -0.207 4.143 4.350 -0.000 0.000 0.309 64 E C -0.764 175.999 176.600 0.271 0.000 0.819 64 E CA 0.839 57.368 56.400 0.215 0.000 1.111 64 E CB -1.267 28.580 29.700 0.246 0.000 1.561 64 E HN 0.681 nan 8.360 nan 0.000 0.450 65 S N 0.785 116.584 115.700 0.166 0.000 2.560 65 S HA 0.165 4.635 4.470 -0.000 0.000 0.284 65 S C 0.231 174.987 174.600 0.260 0.000 1.327 65 S CA 0.242 58.588 58.200 0.243 0.000 1.055 65 S CB 0.955 64.226 63.200 0.118 0.000 0.868 65 S HN 0.167 nan 8.310 nan 0.000 0.506 66 T N 4.482 119.212 114.554 0.293 0.000 2.756 66 T HA 0.438 4.788 4.350 -0.000 0.000 0.290 66 T C -0.603 174.167 174.700 0.117 0.000 0.985 66 T CA -0.632 61.558 62.100 0.149 0.000 0.955 66 T CB 0.463 69.340 68.868 0.015 0.000 0.930 66 T HN 0.156 nan 8.240 nan 0.000 0.451 67 L N 3.578 124.819 121.223 0.030 0.000 2.325 67 L HA 0.437 4.777 4.340 -0.000 0.000 0.279 67 L C 0.034 176.816 176.870 -0.147 0.000 1.054 67 L CA -0.438 54.423 54.840 0.036 0.000 0.804 67 L CB 0.537 42.609 42.059 0.021 0.000 1.200 67 L HN 0.650 nan 8.230 nan 0.000 0.436 68 H N 2.348 121.466 119.070 0.081 0.000 2.476 68 H HA 0.549 5.105 4.556 -0.000 0.000 0.328 68 H C -0.721 174.625 175.328 0.030 0.000 1.073 68 H CA -0.592 55.484 56.048 0.047 0.000 1.229 68 H CB 1.555 31.335 29.762 0.030 0.000 1.432 68 H HN 0.376 nan 8.280 nan 0.000 0.477 69 L N 5.092 126.385 121.223 0.117 0.000 2.289 69 L HA 0.588 4.928 4.340 -0.000 0.000 0.285 69 L C -0.776 176.134 176.870 0.066 0.000 1.049 69 L CA -0.525 54.357 54.840 0.070 0.000 0.804 69 L CB 0.759 42.843 42.059 0.041 0.000 1.195 69 L HN 0.582 nan 8.230 nan 0.000 0.428 70 V N 3.022 122.963 119.914 0.046 0.000 3.120 70 V HA 0.583 4.703 4.120 -0.000 0.000 0.303 70 V C -0.662 175.445 176.094 0.022 0.000 1.238 70 V CA -0.935 61.384 62.300 0.032 0.000 1.008 70 V CB 1.414 33.254 31.823 0.027 0.000 1.064 70 V HN 0.789 nan 8.190 nan 0.000 0.434 71 L N 1.418 122.651 121.223 0.016 0.000 2.693 71 L HA 0.723 5.063 4.340 -0.000 0.000 0.253 71 L C 0.351 177.227 176.870 0.010 0.000 1.155 71 L CA -1.155 53.693 54.840 0.013 0.000 1.026 71 L CB 1.110 43.176 42.059 0.011 0.000 1.817 71 L HN 0.626 nan 8.230 nan 0.000 0.556 72 R N 0.356 120.861 120.500 0.008 0.000 2.532 72 R HA 0.540 4.880 4.340 -0.000 0.000 0.295 72 R C -1.378 174.926 176.300 0.006 0.000 0.968 72 R CA -0.757 55.347 56.100 0.007 0.000 0.916 72 R CB 1.757 32.061 30.300 0.007 0.000 1.124 72 R HN 0.161 nan 8.270 nan 0.000 0.463 73 L N 4.003 125.229 121.223 0.005 0.000 2.337 73 L HA 0.343 4.683 4.340 -0.000 0.000 0.269 73 L C -0.361 176.511 176.870 0.003 0.000 1.018 73 L CA -0.293 54.550 54.840 0.004 0.000 0.876 73 L CB 0.763 42.824 42.059 0.003 0.000 1.236 73 L HN 0.462 nan 8.230 nan 0.000 0.436 74 R N 2.589 123.091 120.500 0.004 0.000 2.489 74 R HA 0.567 4.907 4.340 -0.000 0.000 0.287 74 R C 0.316 176.618 176.300 0.003 0.000 1.053 74 R CA 0.100 56.202 56.100 0.004 0.000 1.036 74 R CB 0.631 30.933 30.300 0.004 0.000 0.966 74 R HN 0.757 nan 8.270 nan 0.000 0.432 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 75 G CA 0.000 45.101 45.100 0.002 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925