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 2oo2_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLEEELRRET LKWLERIEER VKEIEGDEGF MRNIEAYISD SRYFLEKGDL DATA SEQUENCE VRAFECVVWA WAWLEIGLEV GKLHET 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 0 S HA 0.000 nan 4.470 nan 0.000 0.000 0 S C 0.000 174.583 174.600 -0.028 0.000 0.000 0 S CA 0.000 58.188 58.200 -0.019 0.000 0.000 0 S CB 0.000 63.190 63.200 -0.017 0.000 0.000 1 L N 3.557 124.762 121.223 -0.030 0.000 2.093 1 L HA 0.213 4.571 4.340 0.030 0.000 0.208 1 L C 2.078 178.920 176.870 -0.047 0.000 1.085 1 L CA 2.336 57.150 54.840 -0.042 0.000 0.755 1 L CB -0.694 41.343 42.059 -0.037 0.000 0.904 1 L HN 0.479 nan 8.230 nan 0.000 0.435 2 E N -0.799 119.382 120.200 -0.031 0.000 2.047 2 E HA -0.289 4.080 4.350 0.030 0.000 0.191 2 E C 1.935 178.521 176.600 -0.025 0.000 0.987 2 E CA 1.266 57.651 56.400 -0.024 0.000 0.799 2 E CB -0.248 29.445 29.700 -0.012 0.000 0.752 2 E HN 0.625 nan 8.360 nan 0.000 0.449 3 E N 1.425 121.612 120.200 -0.022 0.000 2.070 3 E HA -0.273 4.095 4.350 0.030 0.000 0.197 3 E C 2.172 178.753 176.600 -0.031 0.000 1.004 3 E CA 1.443 57.831 56.400 -0.020 0.000 0.805 3 E CB 0.027 29.717 29.700 -0.017 0.000 0.744 3 E HN 0.247 nan 8.360 nan 0.000 0.451 4 E N 0.126 120.298 120.200 -0.047 0.000 2.051 4 E HA -0.193 4.175 4.350 0.030 0.000 0.192 4 E C 2.335 178.872 176.600 -0.104 0.000 0.991 4 E CA 1.013 57.373 56.400 -0.066 0.000 0.799 4 E CB -0.071 29.584 29.700 -0.075 0.000 0.748 4 E HN 0.336 nan 8.360 nan 0.000 0.449 5 L N 0.302 121.444 121.223 -0.134 0.000 2.046 5 L HA -0.172 4.186 4.340 0.030 0.000 0.208 5 L C 2.871 179.706 176.870 -0.058 0.000 1.077 5 L CA 1.102 55.828 54.840 -0.190 0.000 0.747 5 L CB -0.334 41.627 42.059 -0.164 0.000 0.896 5 L HN 0.117 nan 8.230 nan 0.000 0.432 6 R N -0.383 120.111 120.500 -0.011 0.000 2.083 6 R HA -0.145 4.213 4.340 0.030 0.000 0.237 6 R C 2.477 178.805 176.300 0.047 0.000 1.137 6 R CA 1.362 57.482 56.100 0.034 0.000 0.951 6 R CB -0.241 30.073 30.300 0.023 0.000 0.851 6 R HN 0.352 nan 8.270 nan 0.000 0.434 7 R N 0.302 120.813 120.500 0.018 0.000 2.073 7 R HA -0.112 4.246 4.340 0.030 0.000 0.234 7 R C 2.118 178.447 176.300 0.049 0.000 1.134 7 R CA 1.070 57.181 56.100 0.018 0.000 0.952 7 R CB -0.174 30.123 30.300 -0.006 0.000 0.850 7 R HN 0.253 nan 8.270 nan 0.000 0.433 8 E N 0.003 120.248 120.200 0.074 0.000 2.072 8 E HA -0.088 4.281 4.350 0.030 0.000 0.191 8 E C 2.028 178.887 176.600 0.432 0.000 0.985 8 E CA 1.330 57.865 56.400 0.225 0.000 0.801 8 E CB -0.201 29.614 29.700 0.192 0.000 0.750 8 E HN 0.300 nan 8.360 nan 0.000 0.452 9 T N 2.034 116.808 114.554 0.367 0.000 2.674 9 T HA -0.099 4.269 4.350 0.030 0.000 0.265 9 T C 2.180 177.082 174.700 0.336 0.000 1.039 9 T CA 0.827 63.197 62.100 0.450 0.000 1.150 9 T CB -0.332 68.754 68.868 0.364 0.000 0.864 9 T HN 0.075 nan 8.240 nan 0.000 0.427 10 L N 0.815 122.164 121.223 0.211 0.000 2.079 10 L HA -0.134 4.224 4.340 0.030 0.000 0.210 10 L C 2.739 179.687 176.870 0.130 0.000 1.081 10 L CA 1.394 56.325 54.840 0.151 0.000 0.752 10 L CB -0.414 41.699 42.059 0.089 0.000 0.896 10 L HN 0.238 nan 8.230 nan 0.000 0.433 11 K N -0.420 120.023 120.400 0.072 0.000 2.025 11 K HA -0.205 4.133 4.320 0.030 0.000 0.207 11 K C 2.028 178.592 176.600 -0.059 0.000 1.049 11 K CA 1.645 57.870 56.287 -0.104 0.000 0.933 11 K CB -0.258 32.054 32.500 -0.312 0.000 0.714 11 K HN 0.271 nan 8.250 nan 0.000 0.438 12 W N 0.680 122.102 121.300 0.202 0.000 2.518 12 W HA -0.056 4.622 4.660 0.031 0.000 0.273 12 W C 1.934 178.731 176.519 0.463 0.000 1.247 12 W CA -0.340 57.194 57.345 0.316 0.000 1.288 12 W CB 0.052 29.664 29.460 0.253 0.000 1.107 12 W HN 0.159 nan 8.180 nan 0.000 0.586 13 L N 0.831 122.361 121.223 0.512 0.000 2.044 13 L HA -0.098 4.260 4.340 0.030 0.000 0.205 13 L C 2.010 179.030 176.870 0.250 0.000 1.075 13 L CA 2.017 57.065 54.840 0.346 0.000 0.747 13 L CB -0.846 41.371 42.059 0.264 0.000 0.903 13 L HN -0.048 nan 8.230 nan 0.000 0.435 14 E N -0.824 119.494 120.200 0.197 0.000 2.153 14 E HA -0.222 4.146 4.350 0.030 0.000 0.194 14 E C 2.257 178.958 176.600 0.168 0.000 0.988 14 E CA 1.050 57.532 56.400 0.137 0.000 0.811 14 E CB -0.098 29.652 29.700 0.083 0.000 0.746 14 E HN 0.456 nan 8.360 nan 0.000 0.466 15 R N 0.434 121.087 120.500 0.255 0.000 2.075 15 R HA -0.022 4.336 4.340 0.030 0.000 0.232 15 R C 2.434 178.975 176.300 0.401 0.000 1.126 15 R CA 0.947 57.253 56.100 0.344 0.000 0.963 15 R CB -0.206 30.349 30.300 0.426 0.000 0.858 15 R HN 0.186 nan 8.270 nan 0.000 0.435 16 I N 1.020 121.820 120.570 0.384 0.000 2.500 16 I HA -0.186 4.002 4.170 0.030 0.000 0.252 16 I C 1.499 177.576 176.117 -0.066 0.000 1.142 16 I CA 1.260 62.500 61.300 -0.099 0.000 1.451 16 I CB 0.086 37.739 38.000 -0.578 0.000 1.093 16 I HN 0.220 nan 8.210 nan 0.000 0.430 17 E N 0.417 120.637 120.200 0.035 0.000 2.160 17 E HA -0.237 4.131 4.350 0.030 0.000 0.195 17 E C 1.900 178.518 176.600 0.030 0.000 0.991 17 E CA 1.059 57.476 56.400 0.027 0.000 0.810 17 E CB 0.089 29.821 29.700 0.054 0.000 0.742 17 E HN 0.462 nan 8.360 nan 0.000 0.466 18 E N 0.287 120.522 120.200 0.059 0.000 2.076 18 E HA -0.114 4.254 4.350 0.030 0.000 0.190 18 E C 2.050 178.682 176.600 0.053 0.000 0.979 18 E CA 0.601 57.037 56.400 0.060 0.000 0.807 18 E CB -0.114 29.634 29.700 0.081 0.000 0.761 18 E HN -0.002 nan 8.360 nan 0.000 0.454 19 R N 1.076 121.611 120.500 0.059 0.000 2.096 19 R HA -0.052 4.306 4.340 0.030 0.000 0.235 19 R C 2.233 178.526 176.300 -0.010 0.000 1.127 19 R CA 0.745 56.877 56.100 0.054 0.000 0.968 19 R CB -0.884 29.453 30.300 0.061 0.000 0.861 19 R HN 0.053 nan 8.270 nan 0.000 0.440 20 V N 0.863 120.740 119.914 -0.062 0.000 2.594 20 V HA -0.203 3.935 4.120 0.030 0.000 0.253 20 V C 1.631 177.718 176.094 -0.012 0.000 1.069 20 V CA 1.780 64.046 62.300 -0.056 0.000 1.082 20 V CB -0.298 31.480 31.823 -0.075 0.000 0.680 20 V HN 0.346 nan 8.190 nan 0.000 0.469 21 K N -0.478 119.923 120.400 0.002 0.000 2.365 21 K HA -0.077 4.261 4.320 0.030 0.000 0.199 21 K C 1.620 178.234 176.600 0.024 0.000 1.045 21 K CA 1.153 57.448 56.287 0.014 0.000 0.962 21 K CB 0.034 32.545 32.500 0.018 0.000 0.759 21 K HN 0.615 nan 8.250 nan 0.000 0.469 22 E N 0.563 120.781 120.200 0.031 0.000 2.474 22 E HA 0.072 4.441 4.350 0.030 0.000 0.195 22 E C 0.373 177.000 176.600 0.045 0.000 1.039 22 E CA -0.016 56.409 56.400 0.042 0.000 0.881 22 E CB 0.232 29.966 29.700 0.057 0.000 0.970 22 E HN 0.301 nan 8.360 nan 0.000 0.486 23 I N -1.314 119.279 120.570 0.037 0.000 2.740 23 I HA 0.503 4.691 4.170 0.030 0.000 0.303 23 I C -0.713 175.428 176.117 0.040 0.000 1.044 23 I CA -1.127 60.197 61.300 0.041 0.000 1.064 23 I CB 2.020 40.038 38.000 0.030 0.000 1.249 23 I HN -0.187 nan 8.210 nan 0.000 0.433 24 E N 2.810 123.043 120.200 0.055 0.000 2.429 24 E HA 0.910 5.278 4.350 0.030 0.000 0.276 24 E C -0.424 176.216 176.600 0.066 0.000 0.953 24 E CA -1.065 55.372 56.400 0.061 0.000 0.787 24 E CB 2.420 32.163 29.700 0.071 0.000 1.307 24 E HN 1.102 nan 8.360 nan 0.000 0.458 25 G N 1.038 109.876 108.800 0.063 0.000 2.470 25 G HA2 -0.014 3.965 3.960 0.030 0.000 0.145 25 G HA3 -0.014 3.965 3.960 0.030 0.000 0.145 25 G C -1.497 173.431 174.900 0.047 0.000 1.223 25 G CA -0.404 44.733 45.100 0.061 0.000 1.058 25 G HN 0.736 nan 8.290 nan 0.000 0.469 26 D N 0.813 121.224 120.400 0.017 0.000 2.520 26 D HA 0.260 4.918 4.640 0.030 0.000 0.243 26 D C 1.523 177.902 176.300 0.132 0.000 1.160 26 D CA 0.381 54.429 54.000 0.080 0.000 0.877 26 D CB 0.701 41.555 40.800 0.090 0.000 1.150 26 D HN 0.305 nan 8.370 nan 0.000 0.494 27 E N 2.876 123.133 120.200 0.094 0.000 2.150 27 E HA -0.094 4.274 4.350 0.030 0.000 0.193 27 E C 2.041 178.665 176.600 0.040 0.000 0.985 27 E CA 0.893 57.328 56.400 0.057 0.000 0.814 27 E CB -0.234 29.483 29.700 0.028 0.000 0.752 27 E HN 0.732 nan 8.360 nan 0.000 0.466 28 G N 0.425 109.265 108.800 0.065 0.000 2.404 28 G HA2 -0.224 3.754 3.960 0.030 0.000 0.215 28 G HA3 -0.224 3.754 3.960 0.030 0.000 0.215 28 G C 1.482 176.315 174.900 -0.111 0.000 1.174 28 G CA 0.284 45.366 45.100 -0.031 0.000 0.780 28 G HN 0.161 nan 8.290 nan 0.000 0.537 29 F N 0.524 120.438 119.950 -0.060 0.000 2.065 29 F HA -0.135 4.409 4.527 0.028 0.000 0.298 29 F C 3.012 178.779 175.800 -0.054 0.000 1.112 29 F CA 1.418 59.422 58.000 0.005 0.000 1.212 29 F CB -0.089 38.997 39.000 0.143 0.000 0.975 29 F HN 0.006 nan 8.300 nan 0.000 0.476 30 M N -0.510 119.187 119.600 0.161 0.000 2.159 30 M HA -0.162 4.337 4.480 0.030 0.000 0.263 30 M C 2.159 178.438 176.300 -0.034 0.000 1.063 30 M CA 1.492 56.827 55.300 0.057 0.000 1.110 30 M CB -0.981 31.646 32.600 0.045 0.000 1.374 30 M HN 0.072 nan 8.290 nan 0.000 0.411 31 R N 0.383 120.832 120.500 -0.086 0.000 2.075 31 R HA -0.045 4.313 4.340 0.030 0.000 0.232 31 R C 1.771 177.931 176.300 -0.233 0.000 1.126 31 R CA 0.958 56.972 56.100 -0.144 0.000 0.963 31 R CB -1.149 29.061 30.300 -0.149 0.000 0.858 31 R HN 0.428 nan 8.270 nan 0.000 0.435 32 N N 1.242 119.717 118.700 -0.374 0.000 2.069 32 N HA -0.129 4.629 4.740 0.030 0.000 0.191 32 N C 2.007 177.385 175.510 -0.219 0.000 1.031 32 N CA 1.199 53.920 53.050 -0.548 0.000 0.852 32 N CB -0.440 37.274 38.487 -1.287 0.000 1.018 32 N HN 0.202 nan 8.380 nan 0.000 0.423 33 I N 0.892 121.404 120.570 -0.097 0.000 2.087 33 I HA -0.295 3.893 4.170 0.030 0.000 0.240 33 I C 2.373 178.500 176.117 0.017 0.000 1.054 33 I CA 1.500 62.827 61.300 0.045 0.000 1.311 33 I CB -0.353 37.675 38.000 0.047 0.000 1.024 33 I HN 0.097 nan 8.210 nan 0.000 0.402 34 E N 1.193 121.370 120.200 -0.039 0.000 2.153 34 E HA -0.188 4.180 4.350 0.030 0.000 0.194 34 E C 2.013 178.574 176.600 -0.065 0.000 0.988 34 E CA 1.607 57.979 56.400 -0.046 0.000 0.811 34 E CB -0.201 29.465 29.700 -0.057 0.000 0.746 34 E HN 0.455 nan 8.360 nan 0.000 0.466 35 A N -0.584 122.157 122.820 -0.132 0.000 1.873 35 A HA -0.152 4.186 4.320 0.030 0.000 0.215 35 A C 2.039 179.514 177.584 -0.182 0.000 1.186 35 A CA 1.539 53.441 52.037 -0.225 0.000 0.616 35 A CB -0.922 17.849 19.000 -0.382 0.000 0.823 35 A HN 0.396 nan 8.150 nan 0.000 0.442 36 Y N -0.330 119.940 120.300 -0.051 0.000 2.337 36 Y HA -0.005 4.561 4.550 0.026 0.000 0.293 36 Y C 2.146 178.084 175.900 0.064 0.000 1.123 36 Y CA 0.817 58.943 58.100 0.044 0.000 1.201 36 Y CB -0.424 38.107 38.460 0.117 0.000 1.011 36 Y HN 0.201 nan 8.280 nan 0.000 0.545 37 I N -1.018 119.659 120.570 0.178 0.000 2.118 37 I HA -0.419 3.770 4.170 0.030 0.000 0.241 37 I C 2.731 178.900 176.117 0.087 0.000 1.070 37 I CA 1.872 63.236 61.300 0.106 0.000 1.327 37 I CB -0.646 37.377 38.000 0.038 0.000 1.034 37 I HN 0.135 nan 8.210 nan 0.000 0.405 38 S N 0.345 116.063 115.700 0.031 0.000 2.359 38 S HA -0.273 4.215 4.470 0.030 0.000 0.223 38 S C 1.768 176.374 174.600 0.010 0.000 1.039 38 S CA 2.227 60.424 58.200 -0.004 0.000 1.042 38 S CB -0.358 62.802 63.200 -0.067 0.000 0.915 38 S HN 0.389 nan 8.310 nan 0.000 0.439 39 D N 0.375 120.788 120.400 0.021 0.000 2.097 39 D HA -0.056 4.602 4.640 0.030 0.000 0.195 39 D C 2.288 178.704 176.300 0.193 0.000 0.989 39 D CA 1.392 55.416 54.000 0.040 0.000 0.827 39 D CB -0.772 40.131 40.800 0.171 0.000 0.966 39 D HN 0.411 nan 8.370 nan 0.000 0.456 40 S N -0.133 115.740 115.700 0.289 0.000 2.365 40 S HA -0.212 4.276 4.470 0.030 0.000 0.225 40 S C 1.959 176.699 174.600 0.235 0.000 1.039 40 S CA 1.183 59.577 58.200 0.323 0.000 1.033 40 S CB -0.047 63.323 63.200 0.283 0.000 0.887 40 S HN 0.148 nan 8.310 nan 0.000 0.447 41 R N -1.007 119.589 120.500 0.161 0.000 2.096 41 R HA -0.159 4.199 4.340 0.030 0.000 0.240 41 R C 2.291 178.649 176.300 0.097 0.000 1.139 41 R CA 2.039 58.209 56.100 0.118 0.000 0.952 41 R CB -0.794 29.559 30.300 0.088 0.000 0.854 41 R HN 0.649 nan 8.270 nan 0.000 0.436 42 Y N 0.723 120.964 120.300 -0.098 0.000 2.114 42 Y HA -0.222 4.344 4.550 0.026 0.000 0.284 42 Y C 1.950 177.743 175.900 -0.180 0.000 1.143 42 Y CA 1.460 59.431 58.100 -0.215 0.000 1.135 42 Y CB -0.576 37.628 38.460 -0.427 0.000 0.980 42 Y HN -0.107 nan 8.280 nan 0.000 0.499 43 F N -0.408 119.514 119.950 -0.046 0.000 2.171 43 F HA -0.176 4.369 4.527 0.031 0.000 0.300 43 F C 2.249 178.003 175.800 -0.077 0.000 1.090 43 F CA 1.225 59.145 58.000 -0.134 0.000 1.293 43 F CB -1.333 37.687 39.000 0.034 0.000 1.013 43 F HN 0.185 nan 8.300 nan 0.000 0.486 44 L N 0.507 121.827 121.223 0.160 0.000 2.012 44 L HA -0.203 4.156 4.340 0.030 0.000 0.210 44 L C 2.303 179.199 176.870 0.044 0.000 1.073 44 L CA 1.917 56.829 54.840 0.120 0.000 0.748 44 L CB -0.924 41.217 42.059 0.137 0.000 0.891 44 L HN 0.161 nan 8.230 nan 0.000 0.431 45 E N -0.032 120.166 120.200 -0.003 0.000 2.077 45 E HA -0.258 4.111 4.350 0.030 0.000 0.193 45 E C 1.895 178.459 176.600 -0.061 0.000 0.989 45 E CA 1.717 58.101 56.400 -0.026 0.000 0.800 45 E CB -0.121 29.567 29.700 -0.020 0.000 0.746 45 E HN 0.660 nan 8.360 nan 0.000 0.452 46 K N -1.304 119.011 120.400 -0.141 0.000 2.444 46 K HA 0.148 4.486 4.320 0.030 0.000 0.193 46 K C 0.856 177.430 176.600 -0.043 0.000 1.024 46 K CA 0.651 56.865 56.287 -0.122 0.000 1.077 46 K CB 0.442 32.798 32.500 -0.241 0.000 0.833 46 K HN 0.176 nan 8.250 nan 0.000 0.517 47 G N 1.991 110.787 108.800 -0.007 0.000 2.137 47 G HA2 -0.225 3.753 3.960 0.030 0.000 0.237 47 G HA3 -0.225 3.753 3.960 0.030 0.000 0.237 47 G C -0.659 174.263 174.900 0.037 0.000 1.002 47 G CA 0.210 45.322 45.100 0.020 0.000 0.702 47 G HN 0.523 nan 8.290 nan 0.000 0.515 48 D N 0.627 121.069 120.400 0.069 0.000 2.522 48 D HA 0.401 5.059 4.640 0.030 0.000 0.218 48 D C 1.918 178.262 176.300 0.073 0.000 1.149 48 D CA -0.509 53.525 54.000 0.057 0.000 0.981 48 D CB -0.104 40.725 40.800 0.048 0.000 1.041 48 D HN 0.277 nan 8.370 nan 0.000 0.518 49 L N 2.009 123.269 121.223 0.061 0.000 2.046 49 L HA -0.155 4.204 4.340 0.030 0.000 0.208 49 L C 2.347 179.284 176.870 0.112 0.000 1.077 49 L CA 0.651 55.543 54.840 0.085 0.000 0.747 49 L CB -0.217 41.868 42.059 0.045 0.000 0.896 49 L HN 0.253 nan 8.230 nan 0.000 0.432 50 V N -0.354 119.600 119.914 0.067 0.000 2.295 50 V HA -0.221 3.917 4.120 0.030 0.000 0.246 50 V C 2.683 178.843 176.094 0.110 0.000 1.049 50 V CA 1.552 63.910 62.300 0.096 0.000 1.024 50 V CB -0.615 31.235 31.823 0.045 0.000 0.648 50 V HN 0.415 nan 8.190 nan 0.000 0.447 51 R N 0.301 120.787 120.500 -0.024 0.000 2.115 51 R HA 0.029 4.387 4.340 0.030 0.000 0.230 51 R C 2.377 178.729 176.300 0.086 0.000 1.111 51 R CA 1.388 57.400 56.100 -0.147 0.000 0.976 51 R CB -1.098 28.759 30.300 -0.738 0.000 0.870 51 R HN 0.534 nan 8.270 nan 0.000 0.445 52 A N 0.892 123.835 122.820 0.204 0.000 1.877 52 A HA -0.190 4.148 4.320 0.030 0.000 0.216 52 A C 2.034 179.829 177.584 0.351 0.000 1.186 52 A CA 1.255 53.498 52.037 0.343 0.000 0.620 52 A CB -0.705 18.477 19.000 0.303 0.000 0.822 52 A HN 0.280 nan 8.150 nan 0.000 0.443 53 F N 0.699 120.739 119.950 0.151 0.000 2.134 53 F HA -0.121 4.422 4.527 0.026 0.000 0.299 53 F C 2.203 178.087 175.800 0.139 0.000 1.097 53 F CA 2.001 60.085 58.000 0.141 0.000 1.264 53 F CB -0.381 38.678 39.000 0.099 0.000 1.001 53 F HN 0.452 nan 8.300 nan 0.000 0.479 54 E N -0.527 119.778 120.200 0.176 0.000 2.070 54 E HA -0.272 4.096 4.350 0.030 0.000 0.197 54 E C 2.304 179.005 176.600 0.169 0.000 1.004 54 E CA 1.964 58.425 56.400 0.102 0.000 0.805 54 E CB -0.405 29.407 29.700 0.186 0.000 0.744 54 E HN 0.508 nan 8.360 nan 0.000 0.451 55 C N -0.151 119.304 119.300 0.259 0.000 2.440 55 C HA -0.049 4.429 4.460 0.030 0.000 0.278 55 C C 2.662 177.791 174.990 0.231 0.000 1.295 55 C CA 0.362 59.594 59.018 0.357 0.000 1.738 55 C CB -0.762 27.280 27.740 0.504 0.000 1.987 55 C HN 0.386 nan 8.230 nan 0.000 0.492 56 V N 0.643 120.659 119.914 0.170 0.000 2.407 56 V HA -0.159 3.979 4.120 0.030 0.000 0.248 56 V C 2.341 178.482 176.094 0.078 0.000 1.055 56 V CA 2.158 64.560 62.300 0.169 0.000 1.049 56 V CB -0.221 31.768 31.823 0.277 0.000 0.662 56 V HN 0.471 nan 8.190 nan 0.000 0.455 57 V N -1.527 118.270 119.914 -0.195 0.000 2.323 57 V HA -0.221 3.918 4.120 0.030 0.000 0.244 57 V C 2.060 178.001 176.094 -0.254 0.000 1.041 57 V CA 2.249 64.334 62.300 -0.357 0.000 1.025 57 V CB -0.822 30.630 31.823 -0.619 0.000 0.656 57 V HN 0.687 nan 8.190 nan 0.000 0.451 58 W N 0.315 121.431 121.300 -0.307 0.000 2.335 58 W HA -0.197 4.479 4.660 0.026 0.000 0.311 58 W C 2.667 179.040 176.519 -0.244 0.000 1.213 58 W CA 2.028 59.100 57.345 -0.454 0.000 1.274 58 W CB -0.658 28.125 29.460 -1.129 0.000 1.148 58 W HN 0.207 nan 8.180 nan 0.000 0.498 59 A N -0.789 122.069 122.820 0.063 0.000 1.892 59 A HA -0.255 4.083 4.320 0.030 0.000 0.218 59 A C 1.633 179.257 177.584 0.068 0.000 1.188 59 A CA 1.780 53.902 52.037 0.141 0.000 0.631 59 A CB -1.477 17.570 19.000 0.078 0.000 0.822 59 A HN 0.494 nan 8.150 nan 0.000 0.447 60 W N -0.497 120.807 121.300 0.006 0.000 2.363 60 W HA -0.055 4.617 4.660 0.021 0.000 0.296 60 W C 2.763 179.237 176.519 -0.074 0.000 1.212 60 W CA 1.330 58.642 57.345 -0.054 0.000 1.260 60 W CB -0.046 29.288 29.460 -0.210 0.000 1.131 60 W HN 0.424 nan 8.180 nan 0.000 0.530 61 A N -1.058 121.803 122.820 0.068 0.000 1.898 61 A HA -0.181 4.157 4.320 0.030 0.000 0.216 61 A C 1.525 179.095 177.584 -0.024 0.000 1.181 61 A CA 1.331 53.307 52.037 -0.101 0.000 0.620 61 A CB -1.314 17.456 19.000 -0.384 0.000 0.819 61 A HN 0.429 nan 8.150 nan 0.000 0.442 62 W N -0.160 121.192 121.300 0.087 0.000 2.358 62 W HA -0.083 4.594 4.660 0.028 0.000 0.303 62 W C 2.142 178.807 176.519 0.243 0.000 1.208 62 W CA 1.310 58.752 57.345 0.162 0.000 1.274 62 W CB -0.334 29.200 29.460 0.122 0.000 1.138 62 W HN 0.338 nan 8.180 nan 0.000 0.515 63 L N 0.213 121.644 121.223 0.348 0.000 1.976 63 L HA -0.229 4.129 4.340 0.030 0.000 0.209 63 L C 2.540 179.528 176.870 0.196 0.000 1.071 63 L CA 1.653 56.622 54.840 0.216 0.000 0.746 63 L CB -0.552 41.526 42.059 0.031 0.000 0.890 63 L HN -0.135 nan 8.230 nan 0.000 0.432 64 E N 0.204 120.529 120.200 0.209 0.000 2.051 64 E HA -0.223 4.145 4.350 0.030 0.000 0.192 64 E C 2.199 178.844 176.600 0.074 0.000 0.991 64 E CA 1.733 58.220 56.400 0.145 0.000 0.799 64 E CB -0.285 29.482 29.700 0.113 0.000 0.748 64 E HN 0.617 nan 8.360 nan 0.000 0.449 65 I N 0.503 121.114 120.570 0.067 0.000 2.353 65 I HA -0.119 4.069 4.170 0.030 0.000 0.248 65 I C 2.490 178.655 176.117 0.080 0.000 1.119 65 I CA 0.970 62.295 61.300 0.043 0.000 1.417 65 I CB -0.539 37.446 38.000 -0.025 0.000 1.078 65 I HN 0.083 nan 8.210 nan 0.000 0.421 66 G N 1.457 110.361 108.800 0.174 0.000 2.446 66 G HA2 -0.224 3.754 3.960 0.030 0.000 0.217 66 G HA3 -0.224 3.754 3.960 0.030 0.000 0.217 66 G C 1.714 176.490 174.900 -0.206 0.000 1.168 66 G CA 0.672 45.692 45.100 -0.134 0.000 0.771 66 G HN 0.252 nan 8.290 nan 0.000 0.551 67 L N -0.090 121.087 121.223 -0.078 0.000 2.012 67 L HA -0.092 4.266 4.340 0.030 0.000 0.210 67 L C 2.844 179.677 176.870 -0.061 0.000 1.073 67 L CA 1.573 56.366 54.840 -0.078 0.000 0.748 67 L CB -0.364 41.697 42.059 0.003 0.000 0.891 67 L HN 0.237 nan 8.230 nan 0.000 0.431 68 E N 0.140 120.322 120.200 -0.031 0.000 2.085 68 E HA -0.189 4.179 4.350 0.030 0.000 0.194 68 E C 1.815 178.394 176.600 -0.035 0.000 0.994 68 E CA 1.658 58.045 56.400 -0.022 0.000 0.801 68 E CB -0.063 29.628 29.700 -0.015 0.000 0.743 68 E HN 0.390 nan 8.360 nan 0.000 0.453 69 V N -2.873 117.005 119.914 -0.061 0.000 3.649 69 V HA 0.377 4.515 4.120 0.030 0.000 0.275 69 V C 1.264 177.308 176.094 -0.084 0.000 1.281 69 V CA 0.521 62.787 62.300 -0.058 0.000 1.143 69 V CB -0.556 31.243 31.823 -0.040 0.000 0.892 69 V HN 0.304 nan 8.190 nan 0.000 0.441 70 G N 1.456 110.186 108.800 -0.116 0.000 2.273 70 G HA2 -0.270 3.708 3.960 0.030 0.000 0.280 70 G HA3 -0.270 3.708 3.960 0.030 0.000 0.280 70 G C 0.667 175.422 174.900 -0.241 0.000 1.047 70 G CA 0.734 45.761 45.100 -0.121 0.000 0.869 70 G HN 0.488 nan 8.290 nan 0.000 0.502 71 K N -1.141 119.005 120.400 -0.424 0.000 2.361 71 K HA 0.283 4.621 4.320 0.030 0.000 0.196 71 K C 1.216 177.449 176.600 -0.610 0.000 1.039 71 K CA 0.588 56.548 56.287 -0.545 0.000 1.001 71 K CB 0.348 32.230 32.500 -1.030 0.000 0.795 71 K HN 0.553 nan 8.250 nan 0.000 0.495 72 L N 0.679 121.473 121.223 -0.714 0.000 2.371 72 L HA 0.401 4.759 4.340 0.030 0.000 0.262 72 L C -0.592 175.778 176.870 -0.832 0.000 1.006 72 L CA -0.897 53.583 54.840 -0.601 0.000 0.818 72 L CB 2.102 44.012 42.059 -0.249 0.000 1.354 72 L HN 0.070 nan 8.230 nan 0.000 0.415 73 H N 0.350 119.409 119.070 -0.017 0.000 2.930 73 H HA 0.319 4.892 4.556 0.030 0.000 0.371 73 H C -1.259 174.076 175.328 0.012 0.000 1.169 73 H CA -0.791 55.255 56.048 -0.004 0.000 1.157 73 H CB 2.277 32.034 29.762 -0.009 0.000 1.789 73 H HN 0.498 nan 8.280 nan 0.000 0.547 74 E N 1.196 121.473 120.200 0.128 0.000 2.360 74 E HA 0.142 4.511 4.350 0.030 0.000 0.269 74 E C 0.030 176.681 176.600 0.085 0.000 1.022 74 E CA -0.015 56.438 56.400 0.090 0.000 0.887 74 E CB 0.879 30.624 29.700 0.075 0.000 0.990 74 E HN 0.412 nan 8.360 nan 0.000 0.426 75 T N 0.000 114.594 114.554 0.066 0.000 3.816 75 T HA 0.000 4.368 4.350 0.030 0.000 0.228 75 T CA 0.000 62.131 62.100 0.051 0.000 1.349 75 T CB 0.000 68.893 68.868 0.041 0.000 0.612 75 T HN 0.000 nan 8.240 nan 0.000 0.658