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 1vsp_1_W DATA FIRST_RESID 1 DATA SEQUENCE MKLSEVRKQL EEARKLSPVE LEKLVREKKR ELMELRFQAS IGQLSQNHKI DATA SEQUENCE RDLKRQIARL LT 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 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 1.078 121.480 120.400 0.004 0.000 2.353 2 K HA 0.573 4.893 4.320 -0.000 0.000 0.195 2 K C -0.331 176.272 176.600 0.005 0.000 1.031 2 K CA 0.190 56.479 56.287 0.004 0.000 1.079 2 K CB 1.231 33.733 32.500 0.004 0.000 0.857 2 K HN 0.451 nan 8.250 nan 0.000 0.535 3 L N -1.133 120.093 121.223 0.006 0.000 2.866 3 L HA 0.265 4.605 4.340 -0.000 0.000 0.262 3 L C -1.754 175.120 176.870 0.007 0.000 0.986 3 L CA -0.448 54.396 54.840 0.006 0.000 0.925 3 L CB 2.057 44.120 42.059 0.007 0.000 1.484 3 L HN -0.083 nan 8.230 nan 0.000 0.414 4 S N -0.100 115.604 115.700 0.006 0.000 2.727 4 S HA 0.253 4.723 4.470 -0.000 0.000 0.278 4 S C -0.153 174.450 174.600 0.006 0.000 1.186 4 S CA -0.024 58.180 58.200 0.006 0.000 0.836 4 S CB 1.506 64.709 63.200 0.006 0.000 1.186 4 S HN 0.792 nan 8.310 nan 0.000 0.499 5 E N 1.698 121.901 120.200 0.005 0.000 2.072 5 E HA -0.242 4.108 4.350 -0.000 0.000 0.218 5 E C 1.843 178.446 176.600 0.004 0.000 1.051 5 E CA 3.147 59.550 56.400 0.004 0.000 0.880 5 E CB -1.159 28.543 29.700 0.004 0.000 0.783 5 E HN 0.564 nan 8.360 nan 0.000 0.473 6 V N -0.090 119.826 119.914 0.004 0.000 2.250 6 V HA -0.354 3.766 4.120 -0.000 0.000 0.250 6 V C 2.387 178.483 176.094 0.003 0.000 1.060 6 V CA 2.633 64.935 62.300 0.003 0.000 1.030 6 V CB -1.066 30.758 31.823 0.003 0.000 0.643 6 V HN 0.266 nan 8.190 nan 0.000 0.445 7 R N 0.992 121.494 120.500 0.004 0.000 2.170 7 R HA -0.140 4.200 4.340 -0.000 0.000 0.242 7 R C 1.441 177.743 176.300 0.004 0.000 1.145 7 R CA 1.755 57.858 56.100 0.004 0.000 0.984 7 R CB -0.495 29.808 30.300 0.004 0.000 0.869 7 R HN 0.498 nan 8.270 nan 0.000 0.455 8 K N -0.287 120.116 120.400 0.004 0.000 2.619 8 K HA 0.120 4.440 4.320 -0.000 0.000 0.201 8 K C 1.037 177.640 176.600 0.004 0.000 1.090 8 K CA -0.141 56.148 56.287 0.004 0.000 1.063 8 K CB 0.671 33.174 32.500 0.005 0.000 0.810 8 K HN -0.056 nan 8.250 nan 0.000 0.506 9 Q N 0.867 120.669 119.800 0.003 0.000 1.806 9 Q HA -0.144 4.196 4.340 -0.000 0.000 0.277 9 Q C 1.353 177.354 176.000 0.002 0.000 0.993 9 Q CA 2.070 57.875 55.803 0.003 0.000 0.888 9 Q CB -0.087 28.652 28.738 0.002 0.000 0.941 9 Q HN 0.349 nan 8.270 nan 0.000 0.420 10 L N 0.108 121.332 121.223 0.002 0.000 2.599 10 L HA 0.277 4.617 4.340 -0.000 0.000 0.230 10 L C 0.464 177.335 176.870 0.002 0.000 1.141 10 L CA 0.522 55.363 54.840 0.002 0.000 0.877 10 L CB -0.669 41.391 42.059 0.002 0.000 1.009 10 L HN 0.011 nan 8.230 nan 0.000 0.447 11 E N 1.909 122.111 120.200 0.003 0.000 2.311 11 E HA 0.020 4.370 4.350 -0.000 0.000 0.247 11 E C 0.116 176.718 176.600 0.003 0.000 1.215 11 E CA 0.290 56.691 56.400 0.003 0.000 0.957 11 E CB -0.475 29.227 29.700 0.003 0.000 1.020 11 E HN 0.341 nan 8.360 nan 0.000 0.461 12 E N 3.144 123.346 120.200 0.002 0.000 2.230 12 E HA -0.297 4.053 4.350 -0.000 0.000 0.206 12 E C 0.111 176.712 176.600 0.002 0.000 1.309 12 E CA 0.724 57.126 56.400 0.002 0.000 0.697 12 E CB -1.612 28.090 29.700 0.003 0.000 1.146 12 E HN 0.723 nan 8.360 nan 0.000 0.363 13 A N 1.463 124.284 122.820 0.002 0.000 2.681 13 A HA -0.377 3.943 4.320 -0.000 0.000 0.311 13 A C 1.729 179.314 177.584 0.002 0.000 1.522 13 A CA 2.677 54.715 52.037 0.002 0.000 0.910 13 A CB -1.293 17.708 19.000 0.002 0.000 0.965 13 A HN 1.177 nan 8.150 nan 0.000 0.468 14 R N -2.796 117.705 120.500 0.002 0.000 4.163 14 R HA -0.408 3.932 4.340 -0.000 0.000 0.414 14 R C 0.504 176.806 176.300 0.003 0.000 0.812 14 R CA 2.736 58.838 56.100 0.003 0.000 1.753 14 R CB -2.527 27.775 30.300 0.003 0.000 2.368 14 R HN 1.122 nan 8.270 nan 0.000 0.471 15 K N 1.748 122.149 120.400 0.002 0.000 2.774 15 K HA 0.481 4.801 4.320 -0.000 0.000 0.297 15 K C 1.899 178.501 176.600 0.003 0.000 1.044 15 K CA 0.174 56.463 56.287 0.002 0.000 1.011 15 K CB -0.257 32.245 32.500 0.002 0.000 1.214 15 K HN 0.282 nan 8.250 nan 0.000 0.477 16 L N -2.069 119.155 121.223 0.003 0.000 3.415 16 L HA -0.490 3.850 4.340 -0.000 0.000 0.185 16 L C 1.762 178.634 176.870 0.003 0.000 4.448 16 L CA 2.309 57.151 54.840 0.003 0.000 0.483 16 L CB -1.812 40.249 42.059 0.003 0.000 3.552 16 L HN 0.763 nan 8.230 nan 0.000 0.712 17 S N 0.497 116.199 115.700 0.004 0.000 2.372 17 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 17 S C -0.708 173.895 174.600 0.005 0.000 1.044 17 S CA 2.033 60.236 58.200 0.005 0.000 1.050 17 S CB -1.134 62.069 63.200 0.005 0.000 0.901 17 S HN 0.552 nan 8.310 nan 0.000 0.447 18 P HA -0.128 nan 4.420 nan 0.000 0.212 18 P C 1.709 179.012 177.300 0.005 0.000 1.174 18 P CA 1.070 64.173 63.100 0.005 0.000 0.934 18 P CB -0.274 31.428 31.700 0.003 0.000 0.791 19 V N 0.219 120.135 119.914 0.004 0.000 2.231 19 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 19 V C 2.437 178.534 176.094 0.004 0.000 1.054 19 V CA 2.030 64.332 62.300 0.003 0.000 1.015 19 V CB -1.234 30.591 31.823 0.003 0.000 0.638 19 V HN 0.162 nan 8.190 nan 0.000 0.444 20 E N -0.149 120.053 120.200 0.004 0.000 2.031 20 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 20 E C 2.227 178.831 176.600 0.006 0.000 0.994 20 E CA 1.579 57.982 56.400 0.005 0.000 0.800 20 E CB -0.412 29.291 29.700 0.004 0.000 0.752 20 E HN 0.577 nan 8.360 nan 0.000 0.447 21 L N 1.417 122.644 121.223 0.007 0.000 2.042 21 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 21 L C 2.586 179.462 176.870 0.010 0.000 1.076 21 L CA 1.520 56.366 54.840 0.009 0.000 0.749 21 L CB -0.148 41.916 42.059 0.009 0.000 0.893 21 L HN 0.035 nan 8.230 nan 0.000 0.432 22 E N 0.850 121.056 120.200 0.009 0.000 2.070 22 E HA -0.337 4.013 4.350 -0.000 0.000 0.197 22 E C 2.118 178.724 176.600 0.010 0.000 1.004 22 E CA 1.976 58.382 56.400 0.010 0.000 0.805 22 E CB -0.171 29.533 29.700 0.007 0.000 0.744 22 E HN 0.534 nan 8.360 nan 0.000 0.451 23 K N -0.061 120.343 120.400 0.007 0.000 2.032 23 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 23 K C 2.421 179.026 176.600 0.008 0.000 1.048 23 K CA 1.347 57.638 56.287 0.006 0.000 0.927 23 K CB -0.190 32.312 32.500 0.005 0.000 0.712 23 K HN 0.026 nan 8.250 nan 0.000 0.441 24 L N 0.713 121.942 121.223 0.010 0.000 2.012 24 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 24 L C 2.430 179.309 176.870 0.016 0.000 1.073 24 L CA 1.685 56.532 54.840 0.012 0.000 0.748 24 L CB -0.784 41.283 42.059 0.012 0.000 0.891 24 L HN 0.265 nan 8.230 nan 0.000 0.431 25 V N -1.975 117.950 119.914 0.018 0.000 2.427 25 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 25 V C 2.645 178.753 176.094 0.023 0.000 1.051 25 V CA 1.682 63.997 62.300 0.024 0.000 1.048 25 V CB -0.662 31.176 31.823 0.026 0.000 0.666 25 V HN 0.410 nan 8.190 nan 0.000 0.456 26 R N 0.585 121.094 120.500 0.016 0.000 2.153 26 R HA -0.022 4.317 4.340 -0.000 0.000 0.218 26 R C 2.283 178.587 176.300 0.006 0.000 1.072 26 R CA 1.569 57.676 56.100 0.012 0.000 0.990 26 R CB -0.784 29.521 30.300 0.008 0.000 0.889 26 R HN 0.639 nan 8.270 nan 0.000 0.452 27 E N 0.361 120.565 120.200 0.006 0.000 2.107 27 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 27 E C 1.172 177.771 176.600 -0.002 0.000 0.982 27 E CA 1.118 57.519 56.400 0.000 0.000 0.809 27 E CB 0.206 29.907 29.700 0.002 0.000 0.756 27 E HN 0.096 nan 8.360 nan 0.000 0.459 28 K N 0.915 121.321 120.400 0.010 0.000 2.044 28 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 28 K C 1.945 178.555 176.600 0.016 0.000 1.049 28 K CA 1.662 57.961 56.287 0.019 0.000 0.945 28 K CB -0.206 32.319 32.500 0.042 0.000 0.724 28 K HN -0.000 nan 8.250 nan 0.000 0.440 29 K N 1.073 121.489 120.400 0.027 0.000 2.281 29 K HA -0.189 4.131 4.320 -0.000 0.000 0.203 29 K C 1.600 178.195 176.600 -0.008 0.000 1.046 29 K CA 1.626 57.931 56.287 0.029 0.000 0.938 29 K CB -0.448 32.075 32.500 0.037 0.000 0.737 29 K HN 0.266 nan 8.250 nan 0.000 0.458 30 R N 1.016 121.505 120.500 -0.019 0.000 2.276 30 R HA 0.067 4.407 4.340 -0.000 0.000 0.196 30 R C 1.732 177.993 176.300 -0.065 0.000 0.961 30 R CA 0.818 56.897 56.100 -0.034 0.000 1.024 30 R CB -0.315 29.972 30.300 -0.022 0.000 0.940 30 R HN 0.614 nan 8.270 nan 0.000 0.480 31 E N 1.119 121.268 120.200 -0.086 0.000 2.216 31 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 31 E C 1.077 177.535 176.600 -0.238 0.000 0.988 31 E CA -0.100 56.221 56.400 -0.131 0.000 0.834 31 E CB -0.160 29.472 29.700 -0.114 0.000 0.772 31 E HN 0.149 nan 8.360 nan 0.000 0.479 32 L N 0.367 121.424 121.223 -0.276 0.000 4.430 32 L HA -0.400 3.940 4.340 -0.000 0.000 0.067 32 L C 1.111 177.711 176.870 -0.450 0.000 2.340 32 L CA 2.544 57.138 54.840 -0.410 0.000 1.991 32 L CB -0.556 41.413 42.059 -0.150 0.000 2.362 32 L HN 0.593 nan 8.230 nan 0.000 0.703 33 M N -2.425 117.033 119.600 -0.238 0.000 7.319 33 M HA -0.265 4.215 4.480 -0.000 0.000 0.289 33 M C 0.166 176.386 176.300 -0.133 0.000 0.480 33 M CA 2.101 57.312 55.300 -0.149 0.000 1.311 33 M CB -1.875 30.650 32.600 -0.126 0.000 0.421 33 M HN 0.810 nan 8.290 nan 0.000 0.500 34 E N 4.197 124.317 120.200 -0.133 0.000 2.480 34 E HA 0.183 4.533 4.350 -0.000 0.000 0.258 34 E C 0.676 177.339 176.600 0.105 0.000 0.984 34 E CA 0.600 56.985 56.400 -0.025 0.000 0.930 34 E CB -0.063 29.623 29.700 -0.023 0.000 0.936 34 E HN 0.907 nan 8.360 nan 0.000 0.466 35 L N 0.984 122.358 121.223 0.252 0.000 2.713 35 L HA 0.144 4.484 4.340 -0.000 0.000 0.245 35 L C 1.664 178.729 176.870 0.324 0.000 1.169 35 L CA -0.247 54.851 54.840 0.431 0.000 0.962 35 L CB -0.279 41.906 42.059 0.211 0.000 1.161 35 L HN 0.336 nan 8.230 nan 0.000 0.427 36 R N 1.304 121.980 120.500 0.293 0.000 2.115 36 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 36 R C 1.460 177.909 176.300 0.249 0.000 1.111 36 R CA 1.569 57.782 56.100 0.189 0.000 0.976 36 R CB -0.418 29.951 30.300 0.115 0.000 0.870 36 R HN 0.704 nan 8.270 nan 0.000 0.445 37 F N 1.808 121.758 119.950 -0.001 0.000 2.763 37 F HA 0.091 4.618 4.527 -0.000 0.000 0.309 37 F C 0.970 176.769 175.800 -0.002 0.000 1.267 37 F CA -0.671 57.328 58.000 -0.001 0.000 1.417 37 F CB -0.385 38.615 39.000 -0.000 0.000 1.223 37 F HN -0.064 nan 8.300 nan 0.000 0.539 38 Q N 2.015 121.765 119.800 -0.084 0.000 2.204 38 Q HA -0.345 3.995 4.340 -0.000 0.000 0.220 38 Q C 1.740 177.499 176.000 -0.401 0.000 1.064 38 Q CA 2.234 57.915 55.803 -0.202 0.000 0.946 38 Q CB -0.734 27.953 28.738 -0.085 0.000 1.083 38 Q HN 0.749 nan 8.270 nan 0.000 0.443 39 A N 1.090 123.719 122.820 -0.317 0.000 3.270 39 A HA 0.014 4.334 4.320 -0.000 0.000 0.271 39 A C 1.335 178.637 177.584 -0.470 0.000 2.082 39 A CA 0.525 52.385 52.037 -0.293 0.000 1.509 39 A CB -0.440 18.470 19.000 -0.149 0.000 0.851 39 A HN 0.341 nan 8.150 nan 0.000 0.589 40 S N 1.174 116.504 115.700 -0.616 0.000 2.354 40 S HA -0.177 4.293 4.470 -0.000 0.000 0.219 40 S C 1.870 176.335 174.600 -0.225 0.000 1.035 40 S CA 1.519 59.355 58.200 -0.607 0.000 1.037 40 S CB -0.312 62.647 63.200 -0.402 0.000 0.956 40 S HN 0.712 nan 8.310 nan 0.000 0.428 41 I N 2.081 122.559 120.570 -0.153 0.000 2.399 41 I HA -0.160 4.010 4.170 -0.000 0.000 0.254 41 I C 2.518 178.600 176.117 -0.059 0.000 1.146 41 I CA 1.268 62.518 61.300 -0.084 0.000 1.412 41 I CB -2.239 35.714 38.000 -0.079 0.000 1.076 41 I HN 0.377 nan 8.210 nan 0.000 0.432 42 G N 0.110 108.867 108.800 -0.071 0.000 2.621 42 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.215 42 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.215 42 G C 1.464 176.366 174.900 0.002 0.000 1.127 42 G CA 1.201 46.279 45.100 -0.035 0.000 0.747 42 G HN 0.483 nan 8.290 nan 0.000 0.561 43 Q N -1.520 118.290 119.800 0.017 0.000 2.024 43 Q HA 0.204 4.544 4.340 -0.000 0.000 0.227 43 Q C 1.758 177.783 176.000 0.043 0.000 0.720 43 Q CA -0.119 55.712 55.803 0.046 0.000 0.884 43 Q CB -0.703 28.090 28.738 0.092 0.000 1.212 43 Q HN 0.220 nan 8.270 nan 0.000 0.450 44 L N 1.056 122.297 121.223 0.031 0.000 2.081 44 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 44 L C 0.392 177.268 176.870 0.010 0.000 1.080 44 L CA 1.575 56.432 54.840 0.028 0.000 0.754 44 L CB -0.001 42.060 42.059 0.004 0.000 0.893 44 L HN 0.339 nan 8.230 nan 0.000 0.433 45 S N -3.119 112.563 115.700 -0.030 0.000 2.715 45 S HA 0.644 5.114 4.470 -0.000 0.000 0.307 45 S C -0.208 174.382 174.600 -0.018 0.000 1.119 45 S CA -0.756 57.399 58.200 -0.074 0.000 0.937 45 S CB 2.575 65.645 63.200 -0.217 0.000 1.150 45 S HN 0.290 nan 8.310 nan 0.000 0.521 46 Q N 0.464 120.265 119.800 0.003 0.000 7.949 46 Q HA -0.159 4.181 4.340 -0.000 0.000 0.369 46 Q C 0.718 176.767 176.000 0.082 0.000 0.948 46 Q CA 1.132 56.955 55.803 0.033 0.000 0.540 46 Q CB -1.713 27.040 28.738 0.024 0.000 0.156 46 Q HN 0.959 nan 8.270 nan 0.000 0.899 47 N N 1.577 120.327 118.700 0.083 0.000 2.651 47 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 47 N C 1.186 176.758 175.510 0.103 0.000 1.149 47 N CA 0.874 53.969 53.050 0.076 0.000 0.933 47 N CB -0.152 38.368 38.487 0.054 0.000 0.974 47 N HN 0.295 nan 8.380 nan 0.000 0.448 48 H N 1.689 120.763 119.070 0.006 0.000 2.252 48 H HA -0.069 4.487 4.556 -0.000 0.000 0.292 48 H C 1.760 177.091 175.328 0.004 0.000 1.082 48 H CA 2.088 58.139 56.048 0.005 0.000 1.229 48 H CB 0.243 30.008 29.762 0.005 0.000 1.353 48 H HN 0.254 nan 8.280 nan 0.000 0.488 49 K N -0.553 119.929 120.400 0.137 0.000 2.287 49 K HA 0.217 4.537 4.320 -0.000 0.000 0.199 49 K C 0.103 176.728 176.600 0.041 0.000 1.061 49 K CA 0.113 56.437 56.287 0.061 0.000 0.976 49 K CB 0.849 33.388 32.500 0.065 0.000 0.898 49 K HN 0.142 nan 8.250 nan 0.000 0.492 50 I N 2.717 123.317 120.570 0.050 0.000 2.406 50 I HA 0.075 4.245 4.170 -0.000 0.000 0.293 50 I C 1.131 177.265 176.117 0.029 0.000 1.101 50 I CA 0.147 61.467 61.300 0.033 0.000 1.334 50 I CB 0.506 38.525 38.000 0.032 0.000 1.421 50 I HN 0.373 nan 8.210 nan 0.000 0.513 51 R N 4.131 124.642 120.500 0.018 0.000 1.746 51 R HA -0.132 4.208 4.340 -0.000 0.000 0.287 51 R C 0.172 176.476 176.300 0.006 0.000 0.318 51 R CA 0.715 56.822 56.100 0.013 0.000 1.516 51 R CB -0.916 29.393 30.300 0.016 0.000 1.605 51 R HN 0.575 nan 8.270 nan 0.000 0.264 52 D N 1.921 122.322 120.400 0.003 0.000 2.363 52 D HA 0.142 4.782 4.640 -0.000 0.000 0.226 52 D C 0.855 177.155 176.300 -0.000 0.000 1.020 52 D CA 0.491 54.488 54.000 -0.004 0.000 0.892 52 D CB 0.211 41.003 40.800 -0.014 0.000 0.900 52 D HN 0.282 nan 8.370 nan 0.000 0.531 53 L N -0.127 121.099 121.223 0.005 0.000 2.331 53 L HA 0.419 4.759 4.340 -0.000 0.000 0.275 53 L C 0.636 177.509 176.870 0.005 0.000 1.022 53 L CA -0.369 54.475 54.840 0.006 0.000 0.812 53 L CB 1.606 43.671 42.059 0.010 0.000 1.257 53 L HN -0.177 nan 8.230 nan 0.000 0.435 54 K N 2.282 122.684 120.400 0.004 0.000 8.629 54 K HA -0.215 4.105 4.320 -0.000 0.000 0.454 54 K C 0.733 177.335 176.600 0.003 0.000 0.777 54 K CA 1.765 58.055 56.287 0.004 0.000 1.808 54 K CB -0.842 31.661 32.500 0.005 0.000 0.619 54 K HN 0.874 nan 8.250 nan 0.000 0.901 55 R N -0.335 120.167 120.500 0.002 0.000 3.844 55 R HA -0.292 4.048 4.340 -0.000 0.000 0.414 55 R C 0.874 177.174 176.300 0.001 0.000 0.248 55 R CA 2.611 58.712 56.100 0.001 0.000 1.320 55 R CB -2.273 28.027 30.300 0.000 0.000 0.937 55 R HN 0.975 nan 8.270 nan 0.000 0.585 56 Q N 2.241 122.042 119.800 0.001 0.000 2.081 56 Q HA 0.223 4.563 4.340 -0.000 0.000 0.220 56 Q C 0.688 176.689 176.000 0.001 0.000 0.775 56 Q CA 0.360 56.163 55.803 0.001 0.000 0.983 56 Q CB 0.055 28.793 28.738 0.000 0.000 1.188 56 Q HN 0.634 nan 8.270 nan 0.000 0.458 57 I N 2.975 123.546 120.570 0.001 0.000 3.738 57 I HA -0.200 3.970 4.170 -0.000 0.000 0.126 57 I C 0.128 176.245 176.117 0.001 0.000 1.027 57 I CA 1.155 62.456 61.300 0.001 0.000 2.739 57 I CB -1.164 36.836 38.000 0.001 0.000 1.336 57 I HN 0.612 nan 8.210 nan 0.000 0.342 58 A N 5.249 128.069 122.820 0.000 0.000 2.183 58 A HA -0.239 4.081 4.320 -0.000 0.000 0.278 58 A C 1.360 178.944 177.584 0.000 0.000 1.404 58 A CA 1.343 53.381 52.037 0.000 0.000 0.737 58 A CB -1.320 17.680 19.000 0.000 0.000 1.172 58 A HN 1.701 nan 8.150 nan 0.000 0.338 59 R N 0.087 120.587 120.500 0.000 0.000 3.460 59 R HA -0.278 4.062 4.340 -0.000 0.000 0.254 59 R C 1.199 177.499 176.300 0.000 0.000 1.028 59 R CA 1.135 57.235 56.100 0.000 0.000 0.688 59 R CB -1.392 28.908 30.300 0.000 0.000 1.062 59 R HN 2.092 nan 8.270 nan 0.000 0.463 60 L N -2.393 118.830 121.223 0.001 0.000 5.493 60 L HA -0.340 4.000 4.340 -0.000 0.000 0.430 60 L C 0.851 177.721 176.870 0.001 0.000 0.895 60 L CA 2.948 57.788 54.840 0.001 0.000 1.491 60 L CB -1.206 40.853 42.059 0.001 0.000 1.234 60 L HN 0.625 nan 8.230 nan 0.000 0.622 61 L N -3.216 118.008 121.223 0.001 0.000 2.966 61 L HA 0.520 4.860 4.340 -0.000 0.000 0.262 61 L C 0.656 177.526 176.870 0.000 0.000 1.165 61 L CA 0.550 55.390 54.840 0.001 0.000 0.978 61 L CB 0.654 42.714 42.059 0.001 0.000 1.337 61 L HN 0.253 nan 8.230 nan 0.000 0.563 62 T N 0.000 114.554 114.554 0.000 0.000 0.000 62 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 62 T CA 0.000 62.100 62.100 0.000 0.000 0.000 62 T CB 0.000 68.868 68.868 0.000 0.000 0.000 62 T HN 0.000 nan 8.240 nan 0.000 0.000