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_B 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 0.000 176.078 176.094 -0.027 0.000 1.182 -2 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 -2 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 -1 L N 3.142 124.347 121.223 -0.029 0.000 2.356 -1 L HA 0.610 4.952 4.340 0.005 0.000 0.282 -1 L C -0.014 176.819 176.870 -0.061 0.000 1.132 -1 L CA -0.334 54.483 54.840 -0.039 0.000 0.923 -1 L CB -0.272 41.770 42.059 -0.028 0.000 1.278 -1 L HN 0.419 nan 8.230 nan 0.000 0.436 0 L N 5.692 126.868 121.223 -0.079 0.000 2.540 0 L HA 0.180 4.523 4.340 0.005 0.000 0.276 0 L C 1.484 178.258 176.870 -0.160 0.000 1.212 0 L CA 1.040 55.817 54.840 -0.105 0.000 0.893 0 L CB 0.162 42.154 42.059 -0.111 0.000 1.138 0 L HN 0.917 nan 8.230 nan 0.000 0.491 1 G N 2.377 111.096 108.800 -0.135 0.000 2.258 1 G HA2 -0.287 3.675 3.960 0.005 0.000 0.233 1 G HA3 -0.287 3.675 3.960 0.005 0.000 0.233 1 G C 0.393 175.242 174.900 -0.085 0.000 1.006 1 G CA 0.169 45.180 45.100 -0.150 0.000 0.620 1 G HN 0.689 nan 8.290 nan 0.000 0.511 2 D N 1.641 122.001 120.400 -0.067 0.000 2.688 2 D HA 0.463 5.105 4.640 0.005 0.000 0.228 2 D C 1.916 178.202 176.300 -0.024 0.000 1.116 2 D CA 0.401 54.381 54.000 -0.033 0.000 1.023 2 D CB 0.099 40.884 40.800 -0.025 0.000 1.100 2 D HN 0.189 nan 8.370 nan 0.000 0.487 3 V N 2.139 122.040 119.914 -0.021 0.000 2.250 3 V HA -0.348 3.775 4.120 0.005 0.000 0.250 3 V C 2.287 178.375 176.094 -0.010 0.000 1.060 3 V CA 2.179 64.470 62.300 -0.016 0.000 1.030 3 V CB -0.779 31.037 31.823 -0.011 0.000 0.643 3 V HN 0.612 nan 8.190 nan 0.000 0.445 4 N N 0.961 119.658 118.700 -0.006 0.000 2.515 4 N HA 0.090 4.833 4.740 0.005 0.000 0.185 4 N C 1.347 176.855 175.510 -0.003 0.000 1.109 4 N CA 0.973 54.021 53.050 -0.003 0.000 0.903 4 N CB -0.159 38.328 38.487 0.000 0.000 0.969 4 N HN 0.633 nan 8.380 nan 0.000 0.450 5 G N 1.288 110.085 108.800 -0.005 0.000 2.198 5 G HA2 -0.308 3.655 3.960 0.005 0.000 0.260 5 G HA3 -0.308 3.655 3.960 0.005 0.000 0.260 5 G C 0.185 175.083 174.900 -0.002 0.000 1.025 5 G CA 0.534 45.630 45.100 -0.005 0.000 0.769 5 G HN 0.686 nan 8.290 nan 0.000 0.507 6 D N -0.784 119.617 120.400 0.001 0.000 2.328 6 D HA 0.367 5.009 4.640 0.005 0.000 0.226 6 D C 1.794 178.098 176.300 0.005 0.000 1.066 6 D CA 0.513 54.515 54.000 0.003 0.000 0.861 6 D CB -0.474 40.329 40.800 0.005 0.000 0.912 6 D HN 1.530 nan 8.370 nan 0.000 0.521 7 G N -1.081 107.721 108.800 0.004 0.000 2.175 7 G HA2 -0.221 3.742 3.960 0.005 0.000 0.244 7 G HA3 -0.221 3.742 3.960 0.005 0.000 0.244 7 G C 0.282 175.189 174.900 0.013 0.000 0.982 7 G CA 0.354 45.458 45.100 0.006 0.000 0.641 7 G HN 0.733 nan 8.290 nan 0.000 0.527 8 T N 0.059 114.623 114.554 0.017 0.000 2.900 8 T HA 0.662 5.015 4.350 0.005 0.000 0.295 8 T C -0.417 174.305 174.700 0.037 0.000 1.044 8 T CA -0.627 61.491 62.100 0.031 0.000 0.995 8 T CB 1.123 70.009 68.868 0.030 0.000 1.072 8 T HN 0.501 nan 8.240 nan 0.000 0.473 9 I N 5.652 126.261 120.570 0.066 0.000 2.304 9 I HA 0.431 4.604 4.170 0.005 0.000 0.291 9 I C 0.031 176.217 176.117 0.116 0.000 1.018 9 I CA -0.594 60.757 61.300 0.085 0.000 1.260 9 I CB 0.684 38.747 38.000 0.105 0.000 1.390 9 I HN 0.701 nan 8.210 nan 0.000 0.475 10 N N 2.348 121.095 118.700 0.078 0.000 3.204 10 N HA 0.216 4.959 4.740 0.005 0.000 0.285 10 N C 0.415 175.957 175.510 0.053 0.000 1.536 10 N CA -0.571 52.520 53.050 0.067 0.000 0.832 10 N CB 0.522 39.036 38.487 0.044 0.000 1.645 10 N HN 0.278 nan 8.380 nan 0.000 0.586 11 S N -2.023 113.701 115.700 0.040 0.000 2.469 11 S HA -0.119 4.354 4.470 0.005 0.000 0.238 11 S C 1.050 175.664 174.600 0.023 0.000 0.998 11 S CA 1.383 59.602 58.200 0.032 0.000 0.957 11 S CB -1.092 62.122 63.200 0.023 0.000 0.764 11 S HN 0.643 nan 8.310 nan 0.000 0.514 12 T N 2.394 116.961 114.554 0.021 0.000 2.857 12 T HA -0.048 4.305 4.350 0.005 0.000 0.266 12 T C 1.346 176.054 174.700 0.013 0.000 1.048 12 T CA 1.253 63.362 62.100 0.015 0.000 1.139 12 T CB -0.415 68.461 68.868 0.013 0.000 0.874 12 T HN 0.469 nan 8.240 nan 0.000 0.455 13 D N 1.204 121.614 120.400 0.016 0.000 2.144 13 D HA -0.060 4.583 4.640 0.005 0.000 0.199 13 D C 2.091 178.398 176.300 0.011 0.000 0.984 13 D CA 0.690 54.696 54.000 0.011 0.000 0.834 13 D CB -0.274 40.532 40.800 0.010 0.000 0.955 13 D HN 0.189 nan 8.370 nan 0.000 0.465 14 L N 1.196 122.431 121.223 0.019 0.000 2.017 14 L HA -0.150 4.193 4.340 0.005 0.000 0.208 14 L C 2.311 179.189 176.870 0.013 0.000 1.073 14 L CA 1.785 56.636 54.840 0.019 0.000 0.745 14 L CB -1.029 41.046 42.059 0.027 0.000 0.894 14 L HN -0.071 nan 8.230 nan 0.000 0.432 15 T N -0.522 114.039 114.554 0.012 0.000 2.684 15 T HA -0.290 4.062 4.350 0.005 0.000 0.267 15 T C 1.918 176.622 174.700 0.006 0.000 1.036 15 T CA 2.071 64.176 62.100 0.009 0.000 1.148 15 T CB -0.292 68.581 68.868 0.008 0.000 0.863 15 T HN 0.358 nan 8.240 nan 0.000 0.436 16 M N 0.211 119.814 119.600 0.005 0.000 2.108 16 M HA -0.088 4.395 4.480 0.005 0.000 0.261 16 M C 2.160 178.461 176.300 0.001 0.000 1.066 16 M CA 1.451 56.753 55.300 0.003 0.000 1.107 16 M CB -0.229 32.372 32.600 0.002 0.000 1.356 16 M HN 0.210 nan 8.290 nan 0.000 0.406 17 L N 1.156 122.380 121.223 0.001 0.000 2.017 17 L HA -0.236 4.107 4.340 0.005 0.000 0.208 17 L C 2.406 179.276 176.870 0.001 0.000 1.073 17 L CA 2.080 56.920 54.840 -0.000 0.000 0.745 17 L CB -0.746 41.312 42.059 -0.001 0.000 0.894 17 L HN 0.331 nan 8.230 nan 0.000 0.432 18 K N -1.034 119.368 120.400 0.004 0.000 2.097 18 K HA -0.165 4.158 4.320 0.005 0.000 0.205 18 K C 2.154 178.755 176.600 0.003 0.000 1.050 18 K CA 1.294 57.583 56.287 0.004 0.000 0.938 18 K CB -0.530 31.973 32.500 0.006 0.000 0.718 18 K HN 0.297 nan 8.250 nan 0.000 0.442 19 R N 1.407 121.909 120.500 0.003 0.000 2.120 19 R HA -0.075 4.267 4.340 0.005 0.000 0.234 19 R C 2.747 179.047 176.300 0.001 0.000 1.123 19 R CA 1.720 57.821 56.100 0.002 0.000 0.975 19 R CB -0.283 30.019 30.300 0.002 0.000 0.866 19 R HN 0.487 nan 8.270 nan 0.000 0.446 20 S N 0.072 115.773 115.700 0.000 0.000 2.387 20 S HA -0.058 4.415 4.470 0.005 0.000 0.226 20 S C 2.082 176.681 174.600 -0.001 0.000 1.026 20 S CA 0.926 59.126 58.200 -0.001 0.000 0.972 20 S CB -0.263 62.936 63.200 -0.002 0.000 0.814 20 S HN 0.052 nan 8.310 nan 0.000 0.477 21 V N 1.756 121.670 119.914 -0.000 0.000 2.515 21 V HA 0.034 4.157 4.120 0.005 0.000 0.250 21 V C 2.230 178.324 176.094 0.000 0.000 1.058 21 V CA 1.434 63.734 62.300 -0.000 0.000 1.064 21 V CB -0.717 31.106 31.823 0.000 0.000 0.675 21 V HN 0.486 nan 8.190 nan 0.000 0.461 22 L N -0.481 120.742 121.223 0.001 0.000 2.599 22 L HA 0.184 4.527 4.340 0.005 0.000 0.230 22 L C 1.218 178.089 176.870 0.000 0.000 1.141 22 L CA 0.265 55.106 54.840 0.001 0.000 0.877 22 L CB -0.302 41.758 42.059 0.001 0.000 1.009 22 L HN 0.292 nan 8.230 nan 0.000 0.447 23 R N -1.211 119.289 120.500 0.000 0.000 3.758 23 R HA -0.255 4.088 4.340 0.005 0.000 0.299 23 R C 1.272 177.572 176.300 0.000 0.000 1.182 23 R CA 0.526 56.626 56.100 -0.000 0.000 0.809 23 R CB -2.201 28.099 30.300 -0.000 0.000 1.249 23 R HN 0.455 nan 8.270 nan 0.000 0.497 24 A N 0.589 123.409 122.820 0.000 0.000 2.067 24 A HA 0.162 4.485 4.320 0.005 0.000 0.217 24 A C 1.168 178.752 177.584 0.000 0.000 1.156 24 A CA 1.135 53.172 52.037 0.001 0.000 0.683 24 A CB 0.027 19.027 19.000 0.001 0.000 0.808 24 A HN 0.487 nan 8.150 nan 0.000 0.455 25 I N -5.379 115.192 120.570 0.000 0.000 3.074 25 I HA 0.673 4.846 4.170 0.005 0.000 0.310 25 I C -0.441 175.676 176.117 -0.001 0.000 1.153 25 I CA -0.728 60.572 61.300 -0.000 0.000 0.993 25 I CB 2.226 40.226 38.000 -0.000 0.000 1.237 25 I HN -0.151 nan 8.210 nan 0.000 0.443 26 T N 3.701 118.255 114.554 -0.001 0.000 2.829 26 T HA 0.647 5.000 4.350 0.005 0.000 0.280 26 T C -0.650 174.049 174.700 -0.002 0.000 0.999 26 T CA -0.584 61.515 62.100 -0.002 0.000 0.983 26 T CB 0.808 69.675 68.868 -0.002 0.000 0.968 26 T HN 0.586 nan 8.240 nan 0.000 0.446 27 L N 4.299 125.520 121.223 -0.003 0.000 2.357 27 L HA 0.462 4.805 4.340 0.005 0.000 0.273 27 L C 1.386 178.253 176.870 -0.004 0.000 1.080 27 L CA -1.053 53.785 54.840 -0.004 0.000 0.803 27 L CB 1.484 43.540 42.059 -0.005 0.000 1.174 27 L HN 0.832 nan 8.230 nan 0.000 0.443 28 T N -2.963 111.589 114.554 -0.004 0.000 2.860 28 T HA 0.049 4.402 4.350 0.005 0.000 0.299 28 T C 0.735 175.431 174.700 -0.005 0.000 1.045 28 T CA -0.722 61.375 62.100 -0.004 0.000 1.071 28 T CB 0.938 69.804 68.868 -0.004 0.000 0.985 28 T HN 0.518 nan 8.240 nan 0.000 0.537 29 D N 0.876 121.273 120.400 -0.005 0.000 2.149 29 D HA -0.096 4.547 4.640 0.005 0.000 0.198 29 D C 1.607 177.903 176.300 -0.007 0.000 0.990 29 D CA 1.238 55.234 54.000 -0.006 0.000 0.839 29 D CB -0.247 40.550 40.800 -0.005 0.000 0.948 29 D HN 0.629 nan 8.370 nan 0.000 0.460 30 D N 0.464 120.860 120.400 -0.007 0.000 2.144 30 D HA -0.085 4.558 4.640 0.005 0.000 0.199 30 D C 2.009 178.303 176.300 -0.010 0.000 0.984 30 D CA 1.188 55.182 54.000 -0.008 0.000 0.834 30 D CB -0.293 40.503 40.800 -0.007 0.000 0.955 30 D HN 0.154 nan 8.370 nan 0.000 0.465 31 A N 0.835 123.650 122.820 -0.009 0.000 1.969 31 A HA -0.177 4.146 4.320 0.005 0.000 0.218 31 A C 2.020 179.596 177.584 -0.013 0.000 1.169 31 A CA 1.224 53.254 52.037 -0.011 0.000 0.635 31 A CB -0.304 18.691 19.000 -0.008 0.000 0.810 31 A HN 0.136 nan 8.150 nan 0.000 0.445 32 K N -0.146 120.247 120.400 -0.011 0.000 2.057 32 K HA -0.081 4.241 4.320 0.005 0.000 0.207 32 K C 2.262 178.853 176.600 -0.015 0.000 1.049 32 K CA 1.160 57.440 56.287 -0.012 0.000 0.931 32 K CB -0.323 32.172 32.500 -0.009 0.000 0.714 32 K HN 0.439 nan 8.250 nan 0.000 0.440 33 A N 1.628 124.439 122.820 -0.015 0.000 1.933 33 A HA -0.160 4.163 4.320 0.005 0.000 0.218 33 A C 1.991 179.561 177.584 -0.024 0.000 1.175 33 A CA 1.241 53.268 52.037 -0.018 0.000 0.628 33 A CB -0.316 18.675 19.000 -0.015 0.000 0.814 33 A HN 0.219 nan 8.150 nan 0.000 0.444 34 R N -0.636 119.849 120.500 -0.025 0.000 2.153 34 R HA 0.083 4.426 4.340 0.005 0.000 0.218 34 R C 2.294 178.570 176.300 -0.039 0.000 1.072 34 R CA 0.922 57.002 56.100 -0.034 0.000 0.990 34 R CB -0.311 29.971 30.300 -0.030 0.000 0.889 34 R HN 0.485 nan 8.270 nan 0.000 0.452 35 A N 1.220 124.022 122.820 -0.029 0.000 1.970 35 A HA -0.105 4.218 4.320 0.005 0.000 0.216 35 A C 0.950 178.517 177.584 -0.028 0.000 1.170 35 A CA 0.651 52.672 52.037 -0.027 0.000 0.645 35 A CB -0.084 18.905 19.000 -0.018 0.000 0.816 35 A HN 0.078 nan 8.150 nan 0.000 0.447 36 D N 0.927 121.312 120.400 -0.026 0.000 2.545 36 D HA 0.175 4.818 4.640 0.005 0.000 0.227 36 D C 1.439 177.719 176.300 -0.032 0.000 1.150 36 D CA 0.508 54.493 54.000 -0.024 0.000 1.046 36 D CB 0.215 41.004 40.800 -0.019 0.000 1.098 36 D HN 0.191 nan 8.370 nan 0.000 0.502 37 V N 0.546 120.437 119.914 -0.038 0.000 2.667 37 V HA -0.124 3.999 4.120 0.005 0.000 0.252 37 V C 1.346 177.415 176.094 -0.042 0.000 1.065 37 V CA 1.590 63.858 62.300 -0.054 0.000 1.083 37 V CB -0.485 31.297 31.823 -0.068 0.000 0.692 37 V HN 0.352 nan 8.190 nan 0.000 0.468 38 D N -0.431 119.954 120.400 -0.026 0.000 2.349 38 D HA 0.023 4.666 4.640 0.005 0.000 0.214 38 D C 0.935 177.226 176.300 -0.016 0.000 1.063 38 D CA -0.029 53.961 54.000 -0.017 0.000 0.847 38 D CB -0.519 40.276 40.800 -0.009 0.000 0.933 38 D HN 0.600 nan 8.370 nan 0.000 0.513 39 K N 0.036 120.425 120.400 -0.019 0.000 3.071 39 K HA -0.215 4.108 4.320 0.005 0.000 0.265 39 K C 0.035 176.628 176.600 -0.011 0.000 1.060 39 K CA 0.834 57.112 56.287 -0.016 0.000 0.767 39 K CB -2.034 30.456 32.500 -0.017 0.000 1.241 39 K HN 0.415 nan 8.250 nan 0.000 0.486 40 N N -0.383 118.311 118.700 -0.010 0.000 2.280 40 N HA 0.086 4.828 4.740 0.005 0.000 0.192 40 N C 1.111 176.617 175.510 -0.007 0.000 1.109 40 N CA 0.803 53.849 53.050 -0.007 0.000 0.855 40 N CB 0.842 39.326 38.487 -0.005 0.000 0.974 40 N HN 0.459 nan 8.380 nan 0.000 0.482 41 G N -1.480 107.315 108.800 -0.008 0.000 2.179 41 G HA2 -0.202 3.761 3.960 0.005 0.000 0.220 41 G HA3 -0.202 3.761 3.960 0.005 0.000 0.220 41 G C -0.309 174.587 174.900 -0.007 0.000 0.990 41 G CA 0.203 45.299 45.100 -0.007 0.000 0.646 41 G HN 0.470 nan 8.290 nan 0.000 0.517 42 S N 0.123 115.819 115.700 -0.007 0.000 2.570 42 S HA 0.782 5.255 4.470 0.005 0.000 0.286 42 S C -0.387 174.209 174.600 -0.007 0.000 1.099 42 S CA -0.740 57.457 58.200 -0.006 0.000 0.913 42 S CB 1.771 64.968 63.200 -0.004 0.000 1.085 42 S HN 0.339 nan 8.310 nan 0.000 0.480 43 I N 4.285 124.851 120.570 -0.006 0.000 2.330 43 I HA 0.462 4.635 4.170 0.005 0.000 0.289 43 I C -0.205 175.909 176.117 -0.004 0.000 1.001 43 I CA -0.532 60.764 61.300 -0.007 0.000 1.193 43 I CB 0.103 38.099 38.000 -0.007 0.000 1.345 43 I HN 0.764 nan 8.210 nan 0.000 0.461 44 N N 4.274 122.971 118.700 -0.004 0.000 3.344 44 N HA 0.462 5.205 4.740 0.005 0.000 0.296 44 N C 0.446 175.955 175.510 -0.000 0.000 1.571 44 N CA -0.386 52.663 53.050 -0.002 0.000 0.844 44 N CB 0.473 38.959 38.487 -0.001 0.000 1.718 44 N HN 0.267 nan 8.380 nan 0.000 0.589 45 A N -0.354 122.467 122.820 0.001 0.000 1.978 45 A HA 0.065 4.388 4.320 0.005 0.000 0.220 45 A C 2.053 179.639 177.584 0.004 0.000 1.170 45 A CA 2.479 54.518 52.037 0.003 0.000 0.636 45 A CB -1.555 17.446 19.000 0.003 0.000 0.810 45 A HN 0.902 nan 8.150 nan 0.000 0.448 46 A N -0.081 122.741 122.820 0.003 0.000 1.933 46 A HA -0.185 4.138 4.320 0.005 0.000 0.218 46 A C 1.777 179.363 177.584 0.003 0.000 1.175 46 A CA 1.706 53.745 52.037 0.003 0.000 0.628 46 A CB -0.477 18.524 19.000 0.002 0.000 0.814 46 A HN 0.531 nan 8.150 nan 0.000 0.444 47 D N -0.177 120.223 120.400 -0.000 0.000 2.117 47 D HA -0.097 4.546 4.640 0.005 0.000 0.198 47 D C 2.099 178.399 176.300 0.001 0.000 0.982 47 D CA 1.442 55.440 54.000 -0.004 0.000 0.828 47 D CB -0.287 40.508 40.800 -0.009 0.000 0.967 47 D HN 0.240 nan 8.370 nan 0.000 0.464 48 V N 1.569 121.485 119.914 0.004 0.000 2.287 48 V HA -0.237 3.886 4.120 0.005 0.000 0.248 48 V C 2.679 178.783 176.094 0.016 0.000 1.053 48 V CA 1.282 63.588 62.300 0.009 0.000 1.027 48 V CB -0.486 31.342 31.823 0.008 0.000 0.646 48 V HN 0.177 nan 8.190 nan 0.000 0.447 49 L N -1.038 120.194 121.223 0.015 0.000 2.093 49 L HA -0.148 4.195 4.340 0.005 0.000 0.208 49 L C 2.403 179.290 176.870 0.029 0.000 1.085 49 L CA 0.985 55.837 54.840 0.020 0.000 0.755 49 L CB -0.551 41.517 42.059 0.015 0.000 0.904 49 L HN 0.328 nan 8.230 nan 0.000 0.435 50 L N -0.229 121.009 121.223 0.026 0.000 2.056 50 L HA -0.191 4.152 4.340 0.005 0.000 0.207 50 L C 2.291 179.196 176.870 0.059 0.000 1.078 50 L CA 1.568 56.429 54.840 0.035 0.000 0.749 50 L CB -0.501 41.568 42.059 0.016 0.000 0.901 50 L HN 0.116 nan 8.230 nan 0.000 0.433 51 L N -1.094 120.154 121.223 0.042 0.000 2.083 51 L HA -0.153 4.190 4.340 0.005 0.000 0.209 51 L C 2.466 179.404 176.870 0.114 0.000 1.083 51 L CA 1.945 56.824 54.840 0.065 0.000 0.752 51 L CB -0.861 41.213 42.059 0.025 0.000 0.899 51 L HN 0.294 nan 8.230 nan 0.000 0.433 52 S N -0.481 115.262 115.700 0.073 0.000 2.368 52 S HA -0.156 4.316 4.470 0.005 0.000 0.225 52 S C 2.005 176.644 174.600 0.064 0.000 1.030 52 S CA 1.218 59.455 58.200 0.061 0.000 0.999 52 S CB -0.309 62.913 63.200 0.037 0.000 0.844 52 S HN 0.461 nan 8.310 nan 0.000 0.459 53 R N -0.410 120.132 120.500 0.069 0.000 2.096 53 R HA -0.103 4.240 4.340 0.005 0.000 0.235 53 R C 2.223 178.569 176.300 0.077 0.000 1.127 53 R CA 1.470 57.605 56.100 0.060 0.000 0.968 53 R CB -0.464 29.870 30.300 0.057 0.000 0.861 53 R HN 0.525 nan 8.270 nan 0.000 0.440 54 Y N 1.530 121.830 120.300 -0.000 0.000 2.181 54 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 54 Y C 1.960 177.860 175.900 -0.000 0.000 1.146 54 Y CA 1.457 59.557 58.100 -0.000 0.000 1.164 54 Y CB -0.219 38.241 38.460 -0.000 0.000 0.982 54 Y HN -0.064 nan 8.280 nan 0.000 0.515 55 L N -0.377 120.890 121.223 0.074 0.000 2.141 55 L HA -0.186 4.157 4.340 0.005 0.000 0.209 55 L C 2.056 178.885 176.870 -0.068 0.000 1.094 55 L CA 0.903 55.737 54.840 -0.011 0.000 0.763 55 L CB -0.436 41.666 42.059 0.070 0.000 0.908 55 L 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0.000 59 I CB 0.000 38.051 38.000 0.086 0.000 0.000 59 I HN 0.000 nan 8.210 nan 0.000 0.000