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 2ccl_1_D DATA FIRST_RESID -2 DATA SEQUENCE VLLGDVNGDG TINSTDLTML KRSVLRAITL TDDAKARADV DKNGSINAAD DATA SEQUENCE VLLLSRYLLR VI 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 V HA 0.000 nan 4.120 nan 0.000 0.244 -2 V C 0.000 176.079 176.094 -0.024 0.000 1.182 -2 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 -2 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 -1 L N 5.320 126.527 121.223 -0.026 0.000 2.385 -1 L HA 0.578 4.919 4.340 0.001 0.000 0.285 -1 L C 0.166 177.002 176.870 -0.057 0.000 1.125 -1 L CA -0.197 54.622 54.840 -0.035 0.000 0.890 -1 L CB -0.081 41.963 42.059 -0.025 0.000 1.251 -1 L HN 0.595 nan 8.230 nan 0.000 0.445 0 L N 6.236 127.416 121.223 -0.072 0.000 2.559 0 L HA 0.208 4.548 4.340 0.001 0.000 0.274 0 L C 1.481 178.257 176.870 -0.157 0.000 1.205 0 L CA 1.034 55.814 54.840 -0.100 0.000 0.907 0 L CB 0.054 42.051 42.059 -0.103 0.000 1.153 0 L HN 0.933 nan 8.230 nan 0.000 0.490 1 G N 2.426 111.141 108.800 -0.142 0.000 2.279 1 G HA2 -0.284 3.676 3.960 0.001 0.000 0.223 1 G HA3 -0.284 3.676 3.960 0.001 0.000 0.223 1 G C 0.339 175.181 174.900 -0.096 0.000 1.015 1 G CA 0.114 45.113 45.100 -0.168 0.000 0.621 1 G HN 0.673 nan 8.290 nan 0.000 0.506 2 D N 1.737 122.093 120.400 -0.073 0.000 2.608 2 D HA 0.475 5.116 4.640 0.001 0.000 0.224 2 D C 1.818 178.101 176.300 -0.028 0.000 1.123 2 D CA 0.413 54.391 54.000 -0.037 0.000 1.030 2 D CB 0.316 41.100 40.800 -0.027 0.000 1.093 2 D HN 0.178 nan 8.370 nan 0.000 0.497 3 V N 2.572 122.471 119.914 -0.026 0.000 2.287 3 V HA -0.281 3.839 4.120 0.001 0.000 0.248 3 V C 2.289 178.376 176.094 -0.012 0.000 1.053 3 V CA 1.978 64.266 62.300 -0.020 0.000 1.027 3 V CB -0.737 31.076 31.823 -0.016 0.000 0.646 3 V HN 0.624 nan 8.190 nan 0.000 0.447 4 N N 1.016 119.712 118.700 -0.008 0.000 2.521 4 N HA 0.069 4.809 4.740 0.001 0.000 0.188 4 N C 1.391 176.898 175.510 -0.005 0.000 1.146 4 N CA 1.017 54.065 53.050 -0.005 0.000 0.893 4 N CB -0.084 38.403 38.487 -0.001 0.000 0.975 4 N HN 0.581 nan 8.380 nan 0.000 0.451 5 G N 1.220 110.016 108.800 -0.007 0.000 2.160 5 G HA2 -0.319 3.641 3.960 0.001 0.000 0.251 5 G HA3 -0.319 3.641 3.960 0.001 0.000 0.251 5 G C 0.308 175.207 174.900 -0.003 0.000 1.008 5 G CA 0.563 45.659 45.100 -0.006 0.000 0.724 5 G HN 0.673 nan 8.290 nan 0.000 0.514 6 D N -0.533 119.867 120.400 -0.000 0.000 2.340 6 D HA 0.348 4.988 4.640 0.001 0.000 0.220 6 D C 1.825 178.128 176.300 0.004 0.000 1.039 6 D CA 0.724 54.725 54.000 0.003 0.000 0.866 6 D CB -0.540 40.262 40.800 0.004 0.000 0.913 6 D HN 1.571 nan 8.370 nan 0.000 0.523 7 G N -1.073 107.729 108.800 0.003 0.000 2.175 7 G HA2 -0.211 3.750 3.960 0.001 0.000 0.244 7 G HA3 -0.211 3.750 3.960 0.001 0.000 0.244 7 G C 0.246 175.153 174.900 0.012 0.000 0.982 7 G CA 0.353 45.456 45.100 0.006 0.000 0.641 7 G HN 0.735 nan 8.290 nan 0.000 0.527 8 T N 0.000 114.564 114.554 0.016 0.000 2.912 8 T HA 0.653 5.004 4.350 0.001 0.000 0.299 8 T C -0.473 174.247 174.700 0.033 0.000 1.052 8 T CA -0.618 61.500 62.100 0.029 0.000 0.996 8 T CB 1.110 69.996 68.868 0.029 0.000 1.070 8 T HN 0.524 nan 8.240 nan 0.000 0.465 9 I N 5.799 126.406 120.570 0.060 0.000 2.307 9 I HA 0.435 4.606 4.170 0.001 0.000 0.289 9 I C 0.070 176.255 176.117 0.112 0.000 1.021 9 I CA -0.583 60.760 61.300 0.071 0.000 1.224 9 I CB 0.604 38.645 38.000 0.069 0.000 1.376 9 I HN 0.698 nan 8.210 nan 0.000 0.470 10 N N 2.471 121.215 118.700 0.074 0.000 3.316 10 N HA 0.214 4.954 4.740 0.001 0.000 0.300 10 N C 0.439 175.980 175.510 0.053 0.000 1.567 10 N CA -0.479 52.612 53.050 0.070 0.000 0.821 10 N CB 0.437 38.952 38.487 0.047 0.000 1.748 10 N HN 0.253 nan 8.380 nan 0.000 0.603 11 S N -1.994 113.731 115.700 0.042 0.000 2.474 11 S HA -0.093 4.377 4.470 0.001 0.000 0.235 11 S C 1.072 175.685 174.600 0.022 0.000 0.997 11 S CA 1.339 59.558 58.200 0.032 0.000 0.949 11 S CB -1.103 62.113 63.200 0.025 0.000 0.766 11 S HN 0.626 nan 8.310 nan 0.000 0.517 12 T N 2.542 117.108 114.554 0.020 0.000 2.821 12 T HA -0.070 4.281 4.350 0.001 0.000 0.267 12 T C 1.326 176.032 174.700 0.011 0.000 1.046 12 T CA 1.398 63.506 62.100 0.013 0.000 1.139 12 T CB -0.461 68.414 68.868 0.012 0.000 0.871 12 T HN 0.487 nan 8.240 nan 0.000 0.454 13 D N 1.071 121.478 120.400 0.013 0.000 2.144 13 D HA -0.051 4.589 4.640 0.001 0.000 0.199 13 D C 2.059 178.362 176.300 0.005 0.000 0.984 13 D CA 0.657 54.661 54.000 0.006 0.000 0.834 13 D CB -0.221 40.580 40.800 0.002 0.000 0.955 13 D HN 0.216 nan 8.370 nan 0.000 0.465 14 L N 1.067 122.298 121.223 0.014 0.000 2.056 14 L HA -0.098 4.242 4.340 0.001 0.000 0.207 14 L C 2.240 179.116 176.870 0.010 0.000 1.078 14 L CA 1.666 56.514 54.840 0.014 0.000 0.749 14 L CB -0.908 41.166 42.059 0.024 0.000 0.901 14 L HN -0.111 nan 8.230 nan 0.000 0.433 15 T N -0.370 114.189 114.554 0.010 0.000 2.684 15 T HA -0.279 4.071 4.350 0.001 0.000 0.267 15 T C 1.895 176.598 174.700 0.004 0.000 1.036 15 T CA 2.102 64.206 62.100 0.007 0.000 1.148 15 T CB -0.285 68.587 68.868 0.007 0.000 0.863 15 T HN 0.387 nan 8.240 nan 0.000 0.436 16 M N 0.281 119.883 119.600 0.003 0.000 2.117 16 M HA -0.071 4.409 4.480 0.001 0.000 0.262 16 M C 2.133 178.433 176.300 -0.001 0.000 1.065 16 M CA 1.423 56.724 55.300 0.000 0.000 1.114 16 M CB -0.202 32.397 32.600 -0.001 0.000 1.361 16 M HN 0.208 nan 8.290 nan 0.000 0.408 17 L N 0.766 121.988 121.223 -0.002 0.000 2.017 17 L HA -0.207 4.133 4.340 0.001 0.000 0.208 17 L C 2.133 179.002 176.870 -0.001 0.000 1.073 17 L CA 1.966 56.804 54.840 -0.003 0.000 0.745 17 L CB -0.727 41.329 42.059 -0.005 0.000 0.894 17 L HN 0.220 nan 8.230 nan 0.000 0.432 18 K N -0.765 119.635 120.400 0.002 0.000 2.032 18 K HA -0.200 4.121 4.320 0.001 0.000 0.209 18 K C 2.190 178.791 176.600 0.001 0.000 1.048 18 K CA 1.891 58.179 56.287 0.002 0.000 0.927 18 K CB -0.228 32.275 32.500 0.004 0.000 0.712 18 K HN 0.351 nan 8.250 nan 0.000 0.441 19 R N 0.491 120.992 120.500 0.001 0.000 2.115 19 R HA -0.087 4.253 4.340 0.001 0.000 0.230 19 R C 2.639 178.939 176.300 -0.000 0.000 1.111 19 R CA 1.596 57.697 56.100 0.001 0.000 0.976 19 R CB -0.236 30.064 30.300 0.001 0.000 0.870 19 R HN 0.279 nan 8.270 nan 0.000 0.445 20 S N 0.183 115.882 115.700 -0.001 0.000 2.387 20 S HA -0.061 4.409 4.470 0.001 0.000 0.226 20 S C 2.098 176.697 174.600 -0.002 0.000 1.026 20 S CA 0.963 59.162 58.200 -0.002 0.000 0.972 20 S CB -0.316 62.881 63.200 -0.004 0.000 0.814 20 S HN 0.050 nan 8.310 nan 0.000 0.477 21 V N 1.902 121.815 119.914 -0.002 0.000 2.515 21 V HA 0.041 4.161 4.120 0.001 0.000 0.250 21 V C 2.115 178.208 176.094 -0.001 0.000 1.058 21 V CA 1.390 63.689 62.300 -0.002 0.000 1.064 21 V CB -0.765 31.057 31.823 -0.001 0.000 0.675 21 V HN 0.504 nan 8.190 nan 0.000 0.461 22 L N -0.441 120.782 121.223 -0.000 0.000 2.627 22 L HA 0.232 4.572 4.340 0.001 0.000 0.232 22 L C 1.102 177.972 176.870 -0.000 0.000 1.150 22 L CA 0.130 54.970 54.840 0.000 0.000 0.917 22 L CB -0.411 41.648 42.059 0.001 0.000 1.104 22 L HN 0.293 nan 8.230 nan 0.000 0.445 23 R N -0.903 119.597 120.500 -0.001 0.000 3.758 23 R HA -0.257 4.083 4.340 0.001 0.000 0.299 23 R C 1.289 177.588 176.300 -0.001 0.000 1.182 23 R CA 0.464 56.563 56.100 -0.001 0.000 0.809 23 R CB -2.058 28.241 30.300 -0.001 0.000 1.249 23 R HN 0.483 nan 8.270 nan 0.000 0.497 24 A N 0.599 123.419 122.820 -0.000 0.000 2.021 24 A HA 0.206 4.526 4.320 0.001 0.000 0.216 24 A C 1.142 178.726 177.584 -0.000 0.000 1.163 24 A CA 1.101 53.138 52.037 -0.000 0.000 0.676 24 A CB 0.096 19.096 19.000 0.000 0.000 0.818 24 A HN 0.484 nan 8.150 nan 0.000 0.453 25 I N -4.989 115.581 120.570 -0.001 0.000 2.994 25 I HA 0.574 4.745 4.170 0.001 0.000 0.306 25 I C -1.014 175.102 176.117 -0.002 0.000 1.195 25 I CA -0.780 60.519 61.300 -0.001 0.000 1.001 25 I CB 2.193 40.193 38.000 -0.001 0.000 1.244 25 I HN -0.211 nan 8.210 nan 0.000 0.437 26 T N 4.861 119.414 114.554 -0.002 0.000 2.837 26 T HA 0.551 4.902 4.350 0.001 0.000 0.285 26 T C -0.039 174.659 174.700 -0.003 0.000 0.984 26 T CA -0.432 61.667 62.100 -0.002 0.000 1.049 26 T CB 1.114 69.980 68.868 -0.002 0.000 0.947 26 T HN 0.350 nan 8.240 nan 0.000 0.472 27 L N 3.224 124.445 121.223 -0.004 0.000 2.350 27 L HA 0.373 4.713 4.340 0.001 0.000 0.275 27 L C 1.498 178.365 176.870 -0.005 0.000 1.099 27 L CA -0.920 53.917 54.840 -0.005 0.000 0.808 27 L CB 0.807 42.862 42.059 -0.006 0.000 1.149 27 L HN 0.755 nan 8.230 nan 0.000 0.442 28 T N -2.617 111.934 114.554 -0.005 0.000 2.856 28 T HA 0.016 4.366 4.350 0.001 0.000 0.306 28 T C 0.748 175.444 174.700 -0.006 0.000 1.062 28 T CA -0.694 61.403 62.100 -0.005 0.000 1.083 28 T CB 0.841 69.706 68.868 -0.005 0.000 0.984 28 T HN 0.520 nan 8.240 nan 0.000 0.542 29 D N 0.740 121.137 120.400 -0.006 0.000 2.178 29 D HA -0.074 4.567 4.640 0.001 0.000 0.201 29 D C 1.575 177.870 176.300 -0.008 0.000 0.980 29 D CA 1.055 55.051 54.000 -0.006 0.000 0.842 29 D CB -0.209 40.588 40.800 -0.005 0.000 0.948 29 D HN 0.615 nan 8.370 nan 0.000 0.472 30 D N 0.529 120.924 120.400 -0.007 0.000 2.144 30 D HA -0.071 4.570 4.640 0.001 0.000 0.200 30 D C 2.019 178.312 176.300 -0.011 0.000 0.978 30 D CA 1.092 55.087 54.000 -0.009 0.000 0.833 30 D CB -0.245 40.551 40.800 -0.007 0.000 0.961 30 D HN 0.136 nan 8.370 nan 0.000 0.470 31 A N 0.824 123.638 122.820 -0.010 0.000 1.969 31 A HA -0.173 4.148 4.320 0.001 0.000 0.218 31 A C 2.015 179.590 177.584 -0.014 0.000 1.169 31 A CA 1.213 53.243 52.037 -0.012 0.000 0.635 31 A CB -0.302 18.692 19.000 -0.010 0.000 0.810 31 A HN 0.130 nan 8.150 nan 0.000 0.445 32 K N -0.138 120.255 120.400 -0.012 0.000 2.097 32 K HA -0.078 4.242 4.320 0.001 0.000 0.206 32 K C 2.246 178.836 176.600 -0.016 0.000 1.049 32 K CA 1.154 57.433 56.287 -0.013 0.000 0.933 32 K CB -0.311 32.183 32.500 -0.010 0.000 0.717 32 K HN 0.443 nan 8.250 nan 0.000 0.442 33 A N 1.543 124.354 122.820 -0.016 0.000 1.930 33 A HA -0.146 4.175 4.320 0.001 0.000 0.217 33 A C 1.948 179.518 177.584 -0.024 0.000 1.175 33 A CA 1.192 53.218 52.037 -0.018 0.000 0.627 33 A CB -0.289 18.702 19.000 -0.015 0.000 0.815 33 A HN 0.211 nan 8.150 nan 0.000 0.443 34 R N -0.652 119.833 120.500 -0.026 0.000 2.236 34 R HA 0.123 4.463 4.340 0.001 0.000 0.208 34 R C 2.101 178.376 176.300 -0.042 0.000 1.036 34 R CA 0.806 56.885 56.100 -0.035 0.000 1.001 34 R CB -0.225 30.056 30.300 -0.032 0.000 0.896 34 R HN 0.484 nan 8.270 nan 0.000 0.464 35 A N 1.063 123.864 122.820 -0.032 0.000 2.081 35 A HA -0.074 4.246 4.320 0.001 0.000 0.214 35 A C 0.770 178.334 177.584 -0.032 0.000 1.158 35 A CA 0.367 52.385 52.037 -0.031 0.000 0.724 35 A CB 0.080 19.067 19.000 -0.021 0.000 0.826 35 A HN 0.068 nan 8.150 nan 0.000 0.463 36 D N 0.903 121.285 120.400 -0.030 0.000 2.551 36 D HA 0.194 4.834 4.640 0.001 0.000 0.223 36 D C 1.343 177.622 176.300 -0.035 0.000 1.144 36 D CA 0.454 54.438 54.000 -0.027 0.000 1.025 36 D CB 0.284 41.072 40.800 -0.021 0.000 1.085 36 D HN 0.166 nan 8.370 nan 0.000 0.506 37 V N 0.514 120.403 119.914 -0.043 0.000 2.809 37 V HA -0.064 4.057 4.120 0.001 0.000 0.256 37 V C 1.311 177.378 176.094 -0.045 0.000 1.080 37 V CA 1.405 63.669 62.300 -0.060 0.000 1.102 37 V CB -0.443 31.331 31.823 -0.081 0.000 0.705 37 V HN 0.370 nan 8.190 nan 0.000 0.475 38 D N -0.520 119.863 120.400 -0.028 0.000 2.349 38 D HA 0.032 4.672 4.640 0.001 0.000 0.214 38 D C 0.871 177.162 176.300 -0.015 0.000 1.063 38 D CA -0.137 53.853 54.000 -0.017 0.000 0.847 38 D CB -0.456 40.338 40.800 -0.009 0.000 0.933 38 D HN 0.556 nan 8.370 nan 0.000 0.513 39 K N 0.178 120.567 120.400 -0.019 0.000 3.125 39 K HA -0.181 4.139 4.320 0.001 0.000 0.268 39 K C -0.035 176.558 176.600 -0.011 0.000 1.078 39 K CA 0.779 57.056 56.287 -0.016 0.000 0.775 39 K CB -1.862 30.629 32.500 -0.016 0.000 1.253 39 K HN 0.443 nan 8.250 nan 0.000 0.486 40 N N -0.579 118.115 118.700 -0.010 0.000 2.205 40 N HA 0.088 4.829 4.740 0.001 0.000 0.201 40 N C 0.990 176.495 175.510 -0.007 0.000 1.128 40 N CA 0.743 53.788 53.050 -0.007 0.000 0.867 40 N CB 0.859 39.343 38.487 -0.006 0.000 0.996 40 N HN 0.435 nan 8.380 nan 0.000 0.503 41 G N -0.947 107.848 108.800 -0.008 0.000 2.159 41 G HA2 -0.230 3.730 3.960 0.001 0.000 0.256 41 G HA3 -0.230 3.730 3.960 0.001 0.000 0.256 41 G C -0.359 174.537 174.900 -0.007 0.000 0.977 41 G CA 0.386 45.482 45.100 -0.008 0.000 0.652 41 G HN 0.493 nan 8.290 nan 0.000 0.531 42 S N -0.714 114.982 115.700 -0.007 0.000 2.570 42 S HA 0.767 5.237 4.470 0.001 0.000 0.286 42 S C -0.243 174.353 174.600 -0.008 0.000 1.099 42 S CA -0.634 57.562 58.200 -0.007 0.000 0.913 42 S CB 1.840 65.037 63.200 -0.005 0.000 1.085 42 S HN 0.415 nan 8.310 nan 0.000 0.480 43 I N 3.904 124.470 120.570 -0.007 0.000 2.354 43 I HA 0.428 4.599 4.170 0.001 0.000 0.286 43 I C -0.472 175.642 176.117 -0.006 0.000 1.007 43 I CA -0.443 60.852 61.300 -0.008 0.000 1.167 43 I CB 0.720 38.715 38.000 -0.009 0.000 1.320 43 I HN 0.674 nan 8.210 nan 0.000 0.458 44 N N 4.479 123.176 118.700 -0.005 0.000 3.344 44 N HA 0.462 5.202 4.740 0.001 0.000 0.296 44 N C 0.491 176.000 175.510 -0.002 0.000 1.571 44 N CA -0.466 52.583 53.050 -0.003 0.000 0.844 44 N CB 0.582 39.067 38.487 -0.002 0.000 1.718 44 N HN 0.273 nan 8.380 nan 0.000 0.589 45 A N -0.274 122.545 122.820 -0.000 0.000 1.948 45 A HA 0.016 4.336 4.320 0.001 0.000 0.220 45 A C 2.068 179.653 177.584 0.002 0.000 1.177 45 A CA 2.648 54.686 52.037 0.002 0.000 0.636 45 A CB -1.606 17.396 19.000 0.002 0.000 0.815 45 A HN 0.918 nan 8.150 nan 0.000 0.449 46 A N -0.205 122.616 122.820 0.001 0.000 1.972 46 A HA -0.193 4.127 4.320 0.001 0.000 0.219 46 A C 1.779 179.364 177.584 0.001 0.000 1.169 46 A CA 1.739 53.778 52.037 0.002 0.000 0.635 46 A CB -0.474 18.527 19.000 0.001 0.000 0.810 46 A HN 0.554 nan 8.150 nan 0.000 0.446 47 D N -0.250 120.148 120.400 -0.002 0.000 2.117 47 D HA -0.086 4.554 4.640 0.001 0.000 0.198 47 D C 2.103 178.401 176.300 -0.003 0.000 0.982 47 D CA 1.398 55.394 54.000 -0.007 0.000 0.828 47 D CB -0.283 40.510 40.800 -0.012 0.000 0.967 47 D HN 0.232 nan 8.370 nan 0.000 0.464 48 V N 1.769 121.683 119.914 0.001 0.000 2.287 48 V HA -0.243 3.877 4.120 0.001 0.000 0.248 48 V C 2.689 178.791 176.094 0.014 0.000 1.053 48 V CA 1.296 63.600 62.300 0.006 0.000 1.027 48 V CB -0.500 31.326 31.823 0.006 0.000 0.646 48 V HN 0.196 nan 8.190 nan 0.000 0.447 49 L N -1.113 120.118 121.223 0.013 0.000 2.056 49 L HA -0.169 4.171 4.340 0.001 0.000 0.207 49 L C 2.431 179.318 176.870 0.028 0.000 1.078 49 L CA 1.186 56.037 54.840 0.019 0.000 0.749 49 L CB -0.564 41.503 42.059 0.014 0.000 0.901 49 L HN 0.332 nan 8.230 nan 0.000 0.433 50 L N -0.256 120.982 121.223 0.024 0.000 2.056 50 L HA -0.194 4.146 4.340 0.001 0.000 0.207 50 L C 2.324 179.230 176.870 0.059 0.000 1.078 50 L CA 1.443 56.303 54.840 0.035 0.000 0.749 50 L CB -0.406 41.663 42.059 0.016 0.000 0.901 50 L HN 0.113 nan 8.230 nan 0.000 0.433 51 L N -1.156 120.089 121.223 0.037 0.000 2.046 51 L HA -0.166 4.174 4.340 0.001 0.000 0.208 51 L C 2.486 179.423 176.870 0.112 0.000 1.077 51 L CA 1.986 56.859 54.840 0.055 0.000 0.747 51 L CB -0.926 41.139 42.059 0.011 0.000 0.896 51 L HN 0.282 nan 8.230 nan 0.000 0.432 52 S N -0.269 115.474 115.700 0.071 0.000 2.359 52 S HA -0.211 4.260 4.470 0.001 0.000 0.224 52 S C 1.984 176.625 174.600 0.069 0.000 1.035 52 S CA 1.599 59.836 58.200 0.062 0.000 1.018 52 S CB -0.342 62.880 63.200 0.037 0.000 0.876 52 S HN 0.484 nan 8.310 nan 0.000 0.448 53 R N -0.500 120.043 120.500 0.072 0.000 2.096 53 R HA -0.117 4.224 4.340 0.001 0.000 0.235 53 R C 2.259 178.610 176.300 0.084 0.000 1.127 53 R CA 1.598 57.736 56.100 0.063 0.000 0.968 53 R CB -0.490 29.844 30.300 0.057 0.000 0.861 53 R HN 0.545 nan 8.270 nan 0.000 0.440 54 Y N 1.555 121.855 120.300 -0.000 0.000 2.181 54 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 54 Y C 1.948 177.848 175.900 -0.000 0.000 1.146 54 Y CA 1.428 59.528 58.100 -0.000 0.000 1.164 54 Y CB -0.179 38.281 38.460 -0.000 0.000 0.982 54 Y HN -0.071 nan 8.280 nan 0.000 0.515 55 L N -0.234 121.067 121.223 0.130 0.000 2.141 55 L HA -0.201 4.139 4.340 0.001 0.000 0.209 55 L C 2.079 178.921 176.870 -0.047 0.000 1.094 55 L CA 0.943 55.802 54.840 0.031 0.000 0.763 55 L CB -0.439 41.677 42.059 0.095 0.000 0.908 55 L HN 0.292 nan 8.230 nan 0.000 0.437 56 L N -0.797 120.409 121.223 -0.029 0.000 2.554 56 L HA 0.024 4.365 4.340 0.001 0.000 0.226 56 L C 1.006 177.834 176.870 -0.070 0.000 1.137 56 L CA 0.290 55.108 54.840 -0.037 0.000 0.863 56 L CB -0.116 41.937 42.059 -0.012 0.000 0.985 56 L HN 0.256 nan 8.230 nan 0.000 0.451 57 R N -2.025 118.399 120.500 -0.127 0.000 3.963 57 R HA -0.163 4.177 4.340 0.001 0.000 0.394 57 R C 1.345 177.586 176.300 -0.097 0.000 1.131 57 R CA 0.580 56.582 56.100 -0.164 0.000 1.059 57 R CB -2.524 27.692 30.300 -0.141 0.000 1.614 57 R HN 0.391 nan 8.270 nan 0.000 0.546 58 V N -1.153 118.727 119.914 -0.056 0.000 2.809 58 V HA 0.092 4.212 4.120 0.001 0.000 0.256 58 V C 1.247 177.333 176.094 -0.014 0.000 1.080 58 V CA 1.620 63.905 62.300 -0.026 0.000 1.102 58 V CB -0.578 31.241 31.823 -0.008 0.000 0.705 58 V HN 0.370 nan 8.190 nan 0.000 0.475 59 I N 0.000 120.564 120.570 -0.010 0.000 0.000 59 I HA 0.000 4.170 4.170 0.001 0.000 0.000 59 I CA 0.000 61.317 61.300 0.028 0.000 0.000 59 I CB 0.000 38.050 38.000 0.084 0.000 0.000 59 I HN 0.000 nan 8.210 nan 0.000 0.000