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 3gtm_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.000 176.412 176.300 0.186 0.000 1.140 1 M CA 0.000 55.406 55.300 0.177 0.000 0.988 1 M CB 0.000 32.734 32.600 0.223 0.000 1.302 2 I N 1.573 122.233 120.570 0.150 0.000 8.813 2 I HA -0.178 3.991 4.170 -0.002 0.000 0.126 2 I C -0.597 175.443 176.117 -0.128 0.000 1.855 2 I CA 0.678 61.981 61.300 0.005 0.000 2.050 2 I CB -0.363 37.637 38.000 -0.001 0.000 3.888 2 I HN 0.363 nan 8.210 nan 0.000 0.173 3 V N 9.260 128.860 119.914 -0.524 0.000 2.493 3 V HA 0.085 4.204 4.120 -0.002 0.000 0.292 3 V C -1.579 174.248 176.094 -0.445 0.000 1.016 3 V CA -1.007 60.755 62.300 -0.898 0.000 1.097 3 V CB 0.114 31.479 31.823 -0.764 0.000 0.947 3 V HN 0.607 nan 8.190 nan 0.000 0.479 4 P HA -0.020 nan 4.420 nan 0.000 0.257 4 P C -0.217 176.921 177.300 -0.270 0.000 1.162 4 P CA 0.175 63.097 63.100 -0.296 0.000 0.762 4 P CB 0.087 31.513 31.700 -0.456 0.000 0.753 5 V N 6.309 126.112 119.914 -0.184 0.000 2.485 5 V HA 0.040 4.159 4.120 -0.002 0.000 0.287 5 V C 0.852 176.840 176.094 -0.177 0.000 1.022 5 V CA 0.013 62.229 62.300 -0.141 0.000 1.067 5 V CB -1.052 30.721 31.823 -0.084 0.000 0.967 5 V HN 0.693 nan 8.190 nan 0.000 0.479 6 R N 1.735 122.138 120.500 -0.162 0.000 1.070 6 R HA -0.164 4.175 4.340 -0.002 0.000 0.423 6 R C 0.062 176.208 176.300 -0.256 0.000 1.363 6 R CA 0.210 56.216 56.100 -0.157 0.000 1.323 6 R CB -1.140 29.099 30.300 -0.101 0.000 3.683 6 R HN 0.921 nan 8.270 nan 0.000 0.499 7 C N 3.225 122.402 119.300 -0.205 0.000 2.665 7 C HA 0.106 4.565 4.460 -0.002 0.000 0.416 7 C C 1.905 176.781 174.990 -0.190 0.000 1.305 7 C CA -0.147 58.735 59.018 -0.228 0.000 1.903 7 C CB -0.508 27.172 27.740 -0.101 0.000 2.704 7 C HN 0.573 nan 8.230 nan 0.000 0.629 8 F N 2.712 122.659 119.950 -0.005 0.000 2.060 8 F HA -0.085 4.441 4.527 -0.002 0.000 0.295 8 F C 2.712 178.511 175.800 -0.001 0.000 1.120 8 F CA 1.945 59.944 58.000 -0.001 0.000 1.205 8 F CB -0.561 38.443 39.000 0.008 0.000 0.986 8 F HN 0.778 nan 8.300 nan 0.000 0.470 9 S N -0.429 115.397 115.700 0.211 0.000 2.345 9 S HA -0.217 4.252 4.470 -0.002 0.000 0.219 9 S C 2.112 176.743 174.600 0.052 0.000 1.031 9 S CA 0.941 59.209 58.200 0.114 0.000 0.984 9 S CB -1.268 61.992 63.200 0.101 0.000 0.874 9 S HN 0.613 nan 8.310 nan 0.000 0.451 10 C N 0.984 120.296 119.300 0.021 0.000 2.793 10 C HA 0.706 5.165 4.460 -0.002 0.000 0.285 10 C C 2.314 177.298 174.990 -0.011 0.000 1.325 10 C CA 0.854 59.867 59.018 -0.009 0.000 1.694 10 C CB -0.222 27.495 27.740 -0.038 0.000 2.151 10 C HN 0.916 nan 8.230 nan 0.000 0.532 11 G N 0.407 109.192 108.800 -0.025 0.000 2.672 11 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.197 11 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.197 11 G C 0.071 174.943 174.900 -0.045 0.000 0.995 11 G CA 0.180 45.261 45.100 -0.031 0.000 0.754 11 G HN 0.789 nan 8.290 nan 0.000 0.505 12 K N 1.593 121.964 120.400 -0.049 0.000 2.524 12 K HA 0.297 4.616 4.320 -0.002 0.000 0.279 12 K C 0.674 177.239 176.600 -0.060 0.000 0.993 12 K CA -0.107 56.151 56.287 -0.049 0.000 1.030 12 K CB 0.488 32.959 32.500 -0.049 0.000 0.891 12 K HN -0.003 nan 8.250 nan 0.000 0.488 13 V N 6.111 125.996 119.914 -0.048 0.000 2.434 13 V HA -0.076 4.043 4.120 -0.002 0.000 0.281 13 V C 1.006 177.068 176.094 -0.054 0.000 1.005 13 V CA 0.281 62.551 62.300 -0.051 0.000 1.089 13 V CB 0.926 32.729 31.823 -0.034 0.000 0.978 13 V HN 0.722 nan 8.190 nan 0.000 0.474 14 V N 4.565 124.433 119.914 -0.077 0.000 3.455 14 V HA 0.122 4.241 4.120 -0.002 0.000 0.250 14 V C 2.199 178.261 176.094 -0.054 0.000 1.230 14 V CA 1.263 63.519 62.300 -0.073 0.000 1.105 14 V CB 0.281 32.035 31.823 -0.115 0.000 0.850 14 V HN 0.930 nan 8.190 nan 0.000 0.461 15 G N 1.418 110.171 108.800 -0.078 0.000 2.532 15 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.222 15 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.222 15 G C 1.049 175.951 174.900 0.004 0.000 1.102 15 G CA 1.397 46.457 45.100 -0.066 0.000 0.742 15 G HN 0.708 nan 8.290 nan 0.000 0.577 16 D N -0.400 120.009 120.400 0.016 0.000 2.350 16 D HA 0.108 4.747 4.640 -0.002 0.000 0.213 16 D C 1.921 178.267 176.300 0.076 0.000 1.031 16 D CA 0.326 54.352 54.000 0.045 0.000 0.861 16 D CB -0.086 40.727 40.800 0.023 0.000 0.926 16 D HN 0.104 nan 8.370 nan 0.000 0.520 17 K N -0.079 120.371 120.400 0.083 0.000 2.243 17 K HA 0.065 4.384 4.320 -0.002 0.000 0.201 17 K C 1.488 178.191 176.600 0.171 0.000 1.051 17 K CA 0.201 56.544 56.287 0.094 0.000 0.970 17 K CB -0.417 32.111 32.500 0.046 0.000 0.755 17 K HN 0.231 nan 8.250 nan 0.000 0.465 18 W N 2.119 123.436 121.300 0.029 0.000 2.292 18 W HA -0.335 4.324 4.660 -0.001 0.000 0.330 18 W C 1.283 177.875 176.519 0.122 0.000 1.264 18 W CA 1.992 59.394 57.345 0.094 0.000 1.235 18 W CB -0.321 29.163 29.460 0.040 0.000 1.164 18 W HN 0.171 nan 8.180 nan 0.000 0.461 19 E N -0.033 120.296 120.200 0.216 0.000 2.136 19 E HA -0.258 4.090 4.350 -0.002 0.000 0.202 19 E C 2.251 178.824 176.600 -0.045 0.000 1.019 19 E CA 2.316 58.758 56.400 0.070 0.000 0.819 19 E CB -0.488 29.285 29.700 0.120 0.000 0.739 19 E HN 0.180 nan 8.360 nan 0.000 0.458 20 S N 0.087 115.786 115.700 -0.002 0.000 2.338 20 S HA -0.182 4.287 4.470 -0.002 0.000 0.218 20 S C 1.740 176.303 174.600 -0.062 0.000 1.032 20 S CA 1.171 59.360 58.200 -0.019 0.000 0.999 20 S CB -0.499 62.713 63.200 0.020 0.000 0.905 20 S HN 0.389 nan 8.310 nan 0.000 0.439 21 Y N 1.833 122.025 120.300 -0.179 0.000 2.241 21 Y HA -0.160 4.389 4.550 -0.002 0.000 0.286 21 Y C 1.954 177.655 175.900 -0.332 0.000 1.166 21 Y CA 1.089 59.049 58.100 -0.232 0.000 1.203 21 Y CB -0.422 37.891 38.460 -0.244 0.000 0.977 21 Y HN 0.154 nan 8.280 nan 0.000 0.529 22 L N 0.488 121.357 121.223 -0.591 0.000 2.072 22 L HA -0.126 4.213 4.340 -0.002 0.000 0.205 22 L C 2.193 178.831 176.870 -0.387 0.000 1.079 22 L CA 2.076 56.531 54.840 -0.642 0.000 0.752 22 L CB -0.850 40.857 42.059 -0.586 0.000 0.906 22 L HN 0.317 nan 8.230 nan 0.000 0.436 23 N N -0.883 117.664 118.700 -0.255 0.000 2.188 23 N HA -0.140 4.599 4.740 -0.002 0.000 0.184 23 N C 1.671 177.083 175.510 -0.162 0.000 1.018 23 N CA 0.829 53.782 53.050 -0.163 0.000 0.858 23 N CB -0.133 38.296 38.487 -0.098 0.000 0.989 23 N HN 0.294 nan 8.380 nan 0.000 0.426 24 L N 0.346 121.460 121.223 -0.183 0.000 2.642 24 L HA -0.088 4.251 4.340 -0.002 0.000 0.236 24 L C 1.215 177.973 176.870 -0.186 0.000 1.169 24 L CA 0.456 55.206 54.840 -0.149 0.000 0.851 24 L CB -0.340 41.654 42.059 -0.108 0.000 0.968 24 L HN 0.348 nan 8.230 nan 0.000 0.453 25 L N -1.822 119.247 121.223 -0.256 0.000 2.327 25 L HA -0.030 4.309 4.340 -0.002 0.000 0.192 25 L C 2.370 179.148 176.870 -0.153 0.000 1.158 25 L CA 0.319 55.023 54.840 -0.228 0.000 0.813 25 L CB -0.916 40.954 42.059 -0.315 0.000 1.021 25 L HN 0.048 nan 8.230 nan 0.000 0.481 26 Q N 0.326 120.034 119.800 -0.154 0.000 2.152 26 Q HA -0.243 4.096 4.340 -0.002 0.000 0.206 26 Q C 1.673 177.627 176.000 -0.078 0.000 0.985 26 Q CA 2.057 57.797 55.803 -0.105 0.000 0.863 26 Q CB 0.255 28.935 28.738 -0.096 0.000 0.904 26 Q HN 0.524 nan 8.270 nan 0.000 0.422 27 E N -1.286 118.866 120.200 -0.079 0.000 2.406 27 E HA -0.019 4.329 4.350 -0.002 0.000 0.204 27 E C 1.182 177.750 176.600 -0.054 0.000 0.820 27 E CA 0.286 56.652 56.400 -0.058 0.000 1.136 27 E CB 0.343 30.014 29.700 -0.049 0.000 1.129 27 E HN 0.209 nan 8.360 nan 0.000 0.530 28 D N 1.349 121.711 120.400 -0.063 0.000 2.264 28 D HA -0.064 4.575 4.640 -0.002 0.000 0.208 28 D C -0.562 175.707 176.300 -0.052 0.000 0.966 28 D CA 0.687 54.655 54.000 -0.053 0.000 0.864 28 D CB 0.108 40.875 40.800 -0.055 0.000 0.933 28 D HN 0.084 nan 8.370 nan 0.000 0.499 29 E N -0.529 119.631 120.200 -0.065 0.000 2.414 29 E HA -0.202 4.147 4.350 -0.002 0.000 0.173 29 E C -0.843 175.726 176.600 -0.052 0.000 1.551 29 E CA 0.069 56.434 56.400 -0.059 0.000 0.661 29 E CB -1.334 28.339 29.700 -0.044 0.000 1.108 29 E HN 0.361 nan 8.360 nan 0.000 0.365 30 L N 1.290 122.474 121.223 -0.065 0.000 2.393 30 L HA 0.395 4.734 4.340 -0.002 0.000 0.260 30 L C 0.301 177.140 176.870 -0.052 0.000 1.002 30 L CA -1.247 53.564 54.840 -0.047 0.000 0.818 30 L CB 1.512 43.548 42.059 -0.038 0.000 1.369 30 L HN 0.220 nan 8.230 nan 0.000 0.412 31 D N 0.134 120.520 120.400 -0.024 0.000 2.329 31 D HA 0.066 4.705 4.640 -0.002 0.000 0.246 31 D C 0.533 176.845 176.300 0.020 0.000 1.111 31 D CA -0.350 53.644 54.000 -0.010 0.000 0.941 31 D CB 1.311 42.113 40.800 0.003 0.000 1.169 31 D HN 0.469 nan 8.370 nan 0.000 0.441 32 E N 1.245 121.477 120.200 0.054 0.000 2.065 32 E HA -0.141 4.208 4.350 -0.002 0.000 0.201 32 E C 2.120 178.802 176.600 0.136 0.000 1.016 32 E CA 2.095 58.590 56.400 0.158 0.000 0.818 32 E CB -0.851 28.957 29.700 0.180 0.000 0.749 32 E HN 0.762 nan 8.360 nan 0.000 0.453 33 G N -0.284 108.565 108.800 0.081 0.000 2.556 33 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.220 33 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.220 33 G C 1.676 176.610 174.900 0.057 0.000 1.156 33 G CA 1.863 47.000 45.100 0.061 0.000 0.766 33 G HN 0.334 nan 8.290 nan 0.000 0.583 34 T N 1.222 115.806 114.554 0.050 0.000 2.894 34 T HA 0.267 4.616 4.350 -0.002 0.000 0.258 34 T C 2.842 177.575 174.700 0.055 0.000 1.043 34 T CA 1.181 63.305 62.100 0.040 0.000 1.141 34 T CB -0.417 68.464 68.868 0.022 0.000 0.873 34 T HN 0.406 nan 8.240 nan 0.000 0.449 35 A N 1.852 124.717 122.820 0.076 0.000 1.903 35 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 35 A C 2.290 179.977 177.584 0.171 0.000 1.191 35 A CA 1.565 53.673 52.037 0.118 0.000 0.638 35 A CB -1.080 17.996 19.000 0.127 0.000 0.823 35 A HN 0.465 nan 8.150 nan 0.000 0.451 36 L N -1.320 119.998 121.223 0.158 0.000 1.988 36 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 36 L C 2.900 179.789 176.870 0.032 0.000 1.071 36 L CA 1.625 56.496 54.840 0.051 0.000 0.744 36 L CB -0.721 41.340 42.059 0.003 0.000 0.893 36 L HN 0.477 nan 8.230 nan 0.000 0.433 37 S N -0.464 115.258 115.700 0.037 0.000 2.400 37 S HA -0.215 4.254 4.470 -0.002 0.000 0.232 37 S C 2.049 176.661 174.600 0.021 0.000 1.025 37 S CA 1.268 59.483 58.200 0.025 0.000 0.993 37 S CB -0.205 63.011 63.200 0.027 0.000 0.808 37 S HN 0.269 nan 8.310 nan 0.000 0.478 38 R N -0.056 120.460 120.500 0.028 0.000 2.310 38 R HA 0.259 4.598 4.340 -0.002 0.000 0.202 38 R C 0.934 177.247 176.300 0.021 0.000 0.933 38 R CA 0.168 56.281 56.100 0.021 0.000 1.054 38 R CB 0.014 30.325 30.300 0.019 0.000 0.985 38 R HN 0.391 nan 8.270 nan 0.000 0.489 39 L N -0.727 120.511 121.223 0.025 0.000 2.700 39 L HA 0.274 4.613 4.340 -0.002 0.000 0.234 39 L C 0.984 177.858 176.870 0.006 0.000 1.156 39 L CA 0.391 55.243 54.840 0.021 0.000 0.946 39 L CB 0.951 43.030 42.059 0.033 0.000 1.216 39 L HN 0.431 nan 8.230 nan 0.000 0.493 40 G N 0.372 109.173 108.800 0.002 0.000 2.184 40 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.264 40 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.264 40 G C 0.332 175.224 174.900 -0.013 0.000 0.975 40 G CA -0.163 44.934 45.100 -0.005 0.000 0.642 40 G HN 0.224 nan 8.290 nan 0.000 0.536 41 L N 0.594 121.808 121.223 -0.016 0.000 2.485 41 L HA 0.323 4.661 4.340 -0.002 0.000 0.279 41 L C 1.511 178.370 176.870 -0.018 0.000 1.124 41 L CA 0.452 55.276 54.840 -0.027 0.000 0.888 41 L CB 1.020 43.053 42.059 -0.043 0.000 1.217 41 L HN 0.333 nan 8.230 nan 0.000 0.464 42 K N 3.929 124.313 120.400 -0.026 0.000 2.218 42 K HA 0.153 4.471 4.320 -0.002 0.000 0.214 42 K C 0.634 177.216 176.600 -0.031 0.000 1.033 42 K CA -0.252 56.021 56.287 -0.022 0.000 0.949 42 K CB 0.352 32.834 32.500 -0.029 0.000 0.993 42 K HN 0.495 nan 8.250 nan 0.000 0.464 43 R N 1.246 121.700 120.500 -0.076 0.000 2.641 43 R HA 0.011 4.350 4.340 -0.002 0.000 0.269 43 R C 0.839 177.065 176.300 -0.124 0.000 1.074 43 R CA -0.141 55.860 56.100 -0.164 0.000 1.133 43 R CB -0.185 29.966 30.300 -0.248 0.000 1.029 43 R HN 0.354 nan 8.270 nan 0.000 0.488 44 Y N 0.152 120.456 120.300 0.006 0.000 2.497 44 Y HA -0.101 4.448 4.550 -0.002 0.000 0.292 44 Y C 2.082 177.991 175.900 0.015 0.000 1.137 44 Y CA 0.045 58.151 58.100 0.009 0.000 1.285 44 Y CB -1.265 37.203 38.460 0.014 0.000 0.991 44 Y HN 0.703 nan 8.280 nan 0.000 0.556 45 C N -0.817 118.443 119.300 -0.066 0.000 2.453 45 C HA -0.150 4.309 4.460 -0.002 0.000 0.277 45 C C 2.524 177.538 174.990 0.041 0.000 1.262 45 C CA 0.551 59.592 59.018 0.038 0.000 1.718 45 C CB -1.506 26.192 27.740 -0.070 0.000 2.031 45 C HN 0.681 nan 8.230 nan 0.000 0.480 46 C N 0.635 119.924 119.300 -0.019 0.000 2.466 46 C HA 0.025 4.484 4.460 -0.002 0.000 0.278 46 C C 3.014 177.995 174.990 -0.015 0.000 1.288 46 C CA 0.765 59.765 59.018 -0.031 0.000 1.722 46 C CB -1.491 26.216 27.740 -0.054 0.000 2.017 46 C HN 0.605 nan 8.230 nan 0.000 0.488 47 R N 1.486 121.991 120.500 0.007 0.000 2.133 47 R HA -0.225 4.114 4.340 -0.002 0.000 0.247 47 R C 2.332 178.645 176.300 0.023 0.000 1.151 47 R CA 2.191 58.298 56.100 0.012 0.000 0.971 47 R CB -0.290 30.048 30.300 0.063 0.000 0.866 47 R HN 0.674 nan 8.270 nan 0.000 0.447 48 R N -0.355 120.190 120.500 0.075 0.000 2.153 48 R HA -0.009 4.330 4.340 -0.002 0.000 0.218 48 R C 1.900 178.250 176.300 0.085 0.000 1.072 48 R CA 1.087 57.240 56.100 0.089 0.000 0.990 48 R CB -0.605 29.770 30.300 0.125 0.000 0.889 48 R HN 0.019 nan 8.270 nan 0.000 0.452 49 M N 0.554 120.187 119.600 0.055 0.000 2.082 49 M HA -0.068 4.411 4.480 -0.002 0.000 0.258 49 M C 1.605 177.922 176.300 0.029 0.000 1.069 49 M CA 1.681 56.994 55.300 0.021 0.000 1.102 49 M CB -0.057 32.490 32.600 -0.087 0.000 1.336 49 M HN 0.238 nan 8.290 nan 0.000 0.404 50 I N -1.395 119.165 120.570 -0.017 0.000 2.556 50 I HA -0.101 4.068 4.170 -0.002 0.000 0.251 50 I C 2.143 178.258 176.117 -0.004 0.000 1.105 50 I CA 0.596 61.884 61.300 -0.021 0.000 1.436 50 I CB -1.361 36.471 38.000 -0.279 0.000 1.139 50 I HN 0.291 nan 8.210 nan 0.000 0.438 51 L N 0.843 122.013 121.223 -0.089 0.000 2.051 51 L HA -0.193 4.146 4.340 -0.002 0.000 0.214 51 L C 1.829 178.796 176.870 0.163 0.000 1.076 51 L CA 1.932 56.788 54.840 0.027 0.000 0.758 51 L CB -0.964 41.118 42.059 0.038 0.000 0.890 51 L HN 0.187 nan 8.230 nan 0.000 0.433 52 T N -1.566 113.089 114.554 0.167 0.000 4.510 52 T HA 0.093 4.442 4.350 -0.002 0.000 0.300 52 T C -0.385 174.494 174.700 0.299 0.000 1.079 52 T CA 0.208 62.425 62.100 0.196 0.000 1.123 52 T CB -0.239 68.725 68.868 0.161 0.000 2.102 52 T HN 0.545 nan 8.240 nan 0.000 0.438 53 H N -0.616 118.528 119.070 0.123 0.000 4.011 53 H HA -0.169 4.386 4.556 -0.002 0.000 0.259 53 H C -1.853 173.519 175.328 0.075 0.000 0.620 53 H CA 0.086 56.174 56.048 0.066 0.000 0.737 53 H CB -0.487 29.264 29.762 -0.019 0.000 1.214 53 H HN 0.245 nan 8.280 nan 0.000 0.297 54 V N 6.382 125.886 119.914 -0.683 0.000 2.350 54 V HA 0.024 4.143 4.120 -0.002 0.000 0.285 54 V C 0.281 175.934 176.094 -0.735 0.000 1.014 54 V CA -0.296 61.722 62.300 -0.470 0.000 0.831 54 V CB 1.364 33.064 31.823 -0.206 0.000 1.000 54 V HN 0.710 nan 8.190 nan 0.000 0.433 55 D N 4.305 124.406 120.400 -0.499 0.000 2.662 55 D HA 0.122 4.761 4.640 -0.002 0.000 0.228 55 D C 1.387 177.599 176.300 -0.146 0.000 1.093 55 D CA 0.345 54.182 54.000 -0.272 0.000 1.075 55 D CB 0.111 40.885 40.800 -0.043 0.000 1.122 55 D HN 0.509 nan 8.370 nan 0.000 0.475 56 L N 1.229 122.343 121.223 -0.182 0.000 2.129 56 L HA -0.193 4.146 4.340 -0.002 0.000 0.212 56 L C 2.378 179.080 176.870 -0.281 0.000 1.087 56 L CA 0.662 55.334 54.840 -0.279 0.000 0.757 56 L CB -0.364 41.538 42.059 -0.261 0.000 0.896 56 L HN 0.454 nan 8.230 nan 0.000 0.434 57 I N 0.060 120.677 120.570 0.079 0.000 2.236 57 I HA -0.342 3.827 4.170 -0.002 0.000 0.249 57 I C 2.482 178.671 176.117 0.120 0.000 1.102 57 I CA 1.489 62.957 61.300 0.279 0.000 1.365 57 I CB -0.062 38.062 38.000 0.206 0.000 1.051 57 I HN 0.327 nan 8.210 nan 0.000 0.420 58 E N 0.840 121.058 120.200 0.030 0.000 2.209 58 E HA -0.261 4.088 4.350 -0.002 0.000 0.196 58 E C 2.064 178.644 176.600 -0.034 0.000 0.993 58 E CA 1.298 57.711 56.400 0.021 0.000 0.819 58 E CB -0.129 29.590 29.700 0.032 0.000 0.745 58 E HN 0.639 nan 8.360 nan 0.000 0.477 59 K N -0.412 119.903 120.400 -0.142 0.000 2.098 59 K HA 0.012 4.331 4.320 -0.002 0.000 0.203 59 K C 2.028 178.544 176.600 -0.141 0.000 1.051 59 K CA 0.517 56.673 56.287 -0.217 0.000 0.957 59 K CB -0.146 32.152 32.500 -0.337 0.000 0.738 59 K HN -0.000 nan 8.250 nan 0.000 0.447 60 F N 1.556 121.561 119.950 0.090 0.000 2.202 60 F HA -0.128 4.399 4.527 -0.001 0.000 0.301 60 F C 1.804 177.711 175.800 0.178 0.000 1.082 60 F CA 0.996 59.121 58.000 0.208 0.000 1.313 60 F CB -0.579 38.502 39.000 0.134 0.000 1.024 60 F HN -0.073 nan 8.300 nan 0.000 0.495 61 L N -0.702 120.667 121.223 0.243 0.000 2.622 61 L HA -0.049 4.290 4.340 -0.002 0.000 0.233 61 L C 2.244 179.164 176.870 0.083 0.000 1.156 61 L CA 0.559 55.490 54.840 0.152 0.000 0.866 61 L CB -0.392 41.730 42.059 0.105 0.000 0.980 61 L HN 0.033 nan 8.230 nan 0.000 0.448 62 R N -1.466 119.041 120.500 0.012 0.000 2.254 62 R HA 0.059 4.398 4.340 -0.002 0.000 0.195 62 R C 0.489 176.717 176.300 -0.120 0.000 0.957 62 R CA -0.076 55.971 56.100 -0.089 0.000 1.024 62 R CB 0.240 30.432 30.300 -0.180 0.000 0.952 62 R HN 0.130 nan 8.270 nan 0.000 0.484 63 Y N -0.158 120.176 120.300 0.058 0.000 2.158 63 Y HA -0.066 4.484 4.550 -0.001 0.000 0.365 63 Y C 1.630 177.557 175.900 0.044 0.000 1.301 63 Y CA -0.024 58.109 58.100 0.055 0.000 1.735 63 Y CB 0.271 38.777 38.460 0.077 0.000 1.509 63 Y HN -0.035 nan 8.280 nan 0.000 0.657 64 N N -0.284 118.553 118.700 0.229 0.000 2.429 64 N HA 0.204 4.943 4.740 -0.002 0.000 0.220 64 N C -1.711 173.854 175.510 0.092 0.000 1.024 64 N CA 0.337 53.460 53.050 0.122 0.000 1.105 64 N CB -1.485 37.057 38.487 0.092 0.000 1.376 64 N HN 0.513 nan 8.380 nan 0.000 0.565 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.127 63.100 0.045 0.000 0.000 65 P CB 0.000 31.718 31.700 0.030 0.000 0.000