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 3gtl_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 0.000 176.447 176.300 0.245 0.000 1.140 1 M CA 0.000 55.466 55.300 0.277 0.000 0.988 1 M CB 0.000 32.742 32.600 0.237 0.000 1.302 2 I N 3.235 123.911 120.570 0.176 0.000 2.755 2 I HA -0.173 3.996 4.170 -0.003 0.000 0.138 2 I C 0.021 176.079 176.117 -0.098 0.000 0.888 2 I CA 1.115 62.443 61.300 0.046 0.000 2.763 2 I CB -0.463 37.572 38.000 0.059 0.000 0.573 2 I HN 0.447 nan 8.210 nan 0.000 0.352 3 V N 9.911 129.535 119.914 -0.484 0.000 2.795 3 V HA -0.107 4.012 4.120 -0.003 0.000 0.298 3 V C -1.435 174.408 176.094 -0.418 0.000 1.107 3 V CA -1.050 60.648 62.300 -1.003 0.000 1.270 3 V CB -1.114 29.989 31.823 -1.200 0.000 0.831 3 V HN 0.676 nan 8.190 nan 0.000 0.473 4 P HA 0.102 nan 4.420 nan 0.000 0.265 4 P C 0.073 177.327 177.300 -0.075 0.000 1.187 4 P CA -0.040 63.015 63.100 -0.076 0.000 0.766 4 P CB 0.221 31.920 31.700 -0.002 0.000 0.820 5 V N 3.452 123.358 119.914 -0.013 0.000 3.432 5 V HA 0.015 4.133 4.120 -0.003 0.000 0.304 5 V C 0.858 176.960 176.094 0.013 0.000 1.107 5 V CA -0.454 61.847 62.300 0.002 0.000 1.153 5 V CB -0.733 31.103 31.823 0.021 0.000 1.072 5 V HN 0.632 nan 8.190 nan 0.000 0.485 6 R N -0.493 120.010 120.500 0.005 0.000 3.714 6 R HA -0.192 4.146 4.340 -0.003 0.000 0.085 6 R C 0.173 176.476 176.300 0.004 0.000 0.831 6 R CA 0.527 56.633 56.100 0.010 0.000 0.696 6 R CB -1.208 29.112 30.300 0.033 0.000 1.386 6 R HN 1.107 nan 8.270 nan 0.000 0.171 7 C N 3.643 122.907 119.300 -0.060 0.000 2.700 7 C HA 0.196 4.655 4.460 -0.003 0.000 0.397 7 C C 1.881 176.875 174.990 0.007 0.000 1.301 7 C CA -0.553 58.360 59.018 -0.176 0.000 2.219 7 C CB -0.365 27.272 27.740 -0.170 0.000 2.699 7 C HN 0.710 nan 8.230 nan 0.000 0.669 8 F N 2.411 122.357 119.950 -0.007 0.000 2.113 8 F HA -0.076 4.450 4.527 -0.002 0.000 0.297 8 F C 2.744 178.543 175.800 -0.002 0.000 1.103 8 F CA 1.060 59.058 58.000 -0.003 0.000 1.248 8 F CB -0.693 38.308 39.000 0.002 0.000 0.999 8 F HN 0.797 nan 8.300 nan 0.000 0.475 9 S N 0.375 116.138 115.700 0.106 0.000 2.343 9 S HA -0.268 4.200 4.470 -0.003 0.000 0.219 9 S C 2.115 176.719 174.600 0.006 0.000 1.033 9 S CA 1.227 59.453 58.200 0.043 0.000 1.014 9 S CB -1.312 61.901 63.200 0.022 0.000 0.915 9 S HN 0.641 nan 8.310 nan 0.000 0.435 10 c N 0.656 119.240 118.600 -0.026 0.000 2.568 10 c HA 0.693 5.262 4.570 -0.003 0.000 0.284 10 c C 2.407 176.485 174.090 -0.019 0.000 1.338 10 c CA 0.732 57.039 56.329 -0.038 0.000 1.724 10 c CB -0.291 42.175 42.510 -0.074 0.000 2.131 10 c HN 0.984 nan 8.230 nan 0.000 0.513 11 G N 0.604 109.395 108.800 -0.014 0.000 2.391 11 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.204 11 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.204 11 G C 0.202 175.096 174.900 -0.010 0.000 1.012 11 G CA 0.199 45.298 45.100 -0.001 0.000 0.651 11 G HN 0.766 nan 8.290 nan 0.000 0.494 12 K N 2.329 122.714 120.400 -0.024 0.000 2.404 12 K HA 0.260 4.578 4.320 -0.003 0.000 0.271 12 K C 1.371 177.957 176.600 -0.023 0.000 1.130 12 K CA 0.383 56.655 56.287 -0.025 0.000 1.181 12 K CB -0.008 32.470 32.500 -0.037 0.000 0.840 12 K HN 0.947 nan 8.250 nan 0.000 0.483 13 V N 3.049 122.956 119.914 -0.012 0.000 2.678 13 V HA -0.082 4.036 4.120 -0.003 0.000 0.304 13 V C 0.907 176.992 176.094 -0.015 0.000 1.086 13 V CA 0.073 62.368 62.300 -0.008 0.000 1.246 13 V CB 0.431 32.255 31.823 0.002 0.000 0.861 13 V HN 0.558 nan 8.190 nan 0.000 0.491 14 V N 1.956 121.855 119.914 -0.026 0.000 3.528 14 V HA 0.353 4.471 4.120 -0.003 0.000 0.294 14 V C 2.165 178.252 176.094 -0.012 0.000 1.404 14 V CA 0.546 62.828 62.300 -0.031 0.000 1.065 14 V CB -0.670 31.112 31.823 -0.069 0.000 0.904 14 V HN 1.023 nan 8.190 nan 0.000 0.435 15 G N 2.941 111.737 108.800 -0.007 0.000 2.721 15 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.218 15 G HA3 -0.398 3.560 3.960 -0.003 0.000 0.218 15 G C 1.173 176.108 174.900 0.058 0.000 1.265 15 G CA 1.818 46.925 45.100 0.012 0.000 0.796 15 G HN 0.705 nan 8.290 nan 0.000 0.620 16 D N 0.718 121.151 120.400 0.055 0.000 2.228 16 D HA -0.126 4.512 4.640 -0.003 0.000 0.203 16 D C 1.917 178.277 176.300 0.101 0.000 0.988 16 D CA 1.273 55.315 54.000 0.070 0.000 0.864 16 D CB -0.436 40.392 40.800 0.046 0.000 0.928 16 D HN 0.425 nan 8.370 nan 0.000 0.469 17 K N -0.746 119.719 120.400 0.108 0.000 2.487 17 K HA -0.017 4.301 4.320 -0.003 0.000 0.192 17 K C 1.628 178.362 176.600 0.223 0.000 1.027 17 K CA -0.105 56.256 56.287 0.123 0.000 1.054 17 K CB -0.050 32.495 32.500 0.075 0.000 0.824 17 K HN 0.429 nan 8.250 nan 0.000 0.510 18 W N 2.258 123.582 121.300 0.041 0.000 2.452 18 W HA -0.137 4.522 4.660 -0.002 0.000 0.313 18 W C 1.384 177.972 176.519 0.116 0.000 1.176 18 W CA 0.775 58.172 57.345 0.086 0.000 1.350 18 W CB 0.239 29.716 29.460 0.028 0.000 1.148 18 W HN 0.002 nan 8.180 nan 0.000 0.498 19 E N 0.728 120.924 120.200 -0.007 0.000 2.070 19 E HA -0.201 4.147 4.350 -0.003 0.000 0.197 19 E C 2.159 178.667 176.600 -0.153 0.000 1.004 19 E CA 1.966 58.272 56.400 -0.157 0.000 0.805 19 E CB -0.771 28.922 29.700 -0.011 0.000 0.744 19 E HN 0.194 nan 8.360 nan 0.000 0.451 20 S N 0.227 115.907 115.700 -0.033 0.000 2.382 20 S HA -0.173 4.296 4.470 -0.003 0.000 0.228 20 S C 1.790 176.390 174.600 0.000 0.000 1.027 20 S CA 1.117 59.312 58.200 -0.008 0.000 0.991 20 S CB -0.416 62.807 63.200 0.039 0.000 0.823 20 S HN 0.349 nan 8.310 nan 0.000 0.469 21 Y N 2.073 122.292 120.300 -0.135 0.000 2.200 21 Y HA -0.063 4.486 4.550 -0.003 0.000 0.290 21 Y C 1.800 177.555 175.900 -0.242 0.000 1.137 21 Y CA 0.734 58.747 58.100 -0.145 0.000 1.163 21 Y CB -0.687 37.727 38.460 -0.077 0.000 0.988 21 Y HN 0.077 nan 8.280 nan 0.000 0.518 22 L N 0.860 121.756 121.223 -0.545 0.000 1.970 22 L HA -0.295 4.043 4.340 -0.003 0.000 0.212 22 L C 2.333 178.974 176.870 -0.381 0.000 1.071 22 L CA 2.117 56.596 54.840 -0.602 0.000 0.751 22 L CB -1.224 40.492 42.059 -0.572 0.000 0.889 22 L HN 0.228 nan 8.230 nan 0.000 0.432 23 N N -0.407 118.140 118.700 -0.255 0.000 2.094 23 N HA -0.201 4.538 4.740 -0.003 0.000 0.191 23 N C 1.957 177.380 175.510 -0.144 0.000 1.023 23 N CA 1.401 54.352 53.050 -0.165 0.000 0.857 23 N CB -0.483 37.937 38.487 -0.111 0.000 1.013 23 N HN 0.282 nan 8.380 nan 0.000 0.426 24 L N 0.732 121.876 121.223 -0.131 0.000 2.127 24 L HA -0.147 4.191 4.340 -0.003 0.000 0.211 24 L C 2.277 179.081 176.870 -0.110 0.000 1.089 24 L CA 0.770 55.561 54.840 -0.081 0.000 0.757 24 L CB -0.274 41.779 42.059 -0.009 0.000 0.899 24 L HN 0.160 nan 8.230 nan 0.000 0.434 25 L N -0.776 120.322 121.223 -0.209 0.000 2.049 25 L HA -0.170 4.168 4.340 -0.003 0.000 0.203 25 L C 2.490 179.276 176.870 -0.141 0.000 1.074 25 L CA 1.397 56.117 54.840 -0.199 0.000 0.749 25 L CB -0.372 41.485 42.059 -0.338 0.000 0.907 25 L HN 0.426 nan 8.230 nan 0.000 0.439 26 Q N -0.942 118.765 119.800 -0.155 0.000 2.282 26 Q HA -0.010 4.328 4.340 -0.003 0.000 0.206 26 Q C 1.422 177.370 176.000 -0.087 0.000 0.878 26 Q CA 0.208 55.943 55.803 -0.113 0.000 0.944 26 Q CB 0.532 29.196 28.738 -0.123 0.000 1.100 26 Q HN 0.502 nan 8.270 nan 0.000 0.509 27 E N 1.844 121.993 120.200 -0.086 0.000 2.048 27 E HA -0.089 4.260 4.350 -0.003 0.000 0.193 27 E C 0.267 176.837 176.600 -0.050 0.000 0.956 27 E CA 1.090 57.451 56.400 -0.065 0.000 0.846 27 E CB 0.349 30.010 29.700 -0.066 0.000 0.827 27 E HN 0.423 nan 8.360 nan 0.000 0.466 28 D N 0.738 121.110 120.400 -0.047 0.000 2.325 28 D HA 0.013 4.652 4.640 -0.003 0.000 0.234 28 D C -0.660 175.621 176.300 -0.033 0.000 1.122 28 D CA 0.088 54.068 54.000 -0.034 0.000 0.850 28 D CB -0.236 40.549 40.800 -0.026 0.000 0.921 28 D HN 0.278 nan 8.370 nan 0.000 0.513 29 E N -0.304 119.870 120.200 -0.043 0.000 2.297 29 E HA -0.217 4.132 4.350 -0.003 0.000 0.228 29 E C -0.253 176.330 176.600 -0.029 0.000 1.213 29 E CA -0.016 56.361 56.400 -0.039 0.000 0.712 29 E CB -1.408 28.273 29.700 -0.030 0.000 1.202 29 E HN 0.459 nan 8.360 nan 0.000 0.376 30 L N 0.706 121.911 121.223 -0.030 0.000 2.543 30 L HA 0.264 4.602 4.340 -0.003 0.000 0.231 30 L C 0.945 177.813 176.870 -0.004 0.000 1.194 30 L CA -0.133 54.700 54.840 -0.011 0.000 0.823 30 L CB 0.391 42.450 42.059 -0.000 0.000 1.374 30 L HN 0.186 nan 8.230 nan 0.000 0.507 31 D N -1.151 119.259 120.400 0.017 0.000 2.248 31 D HA 0.101 4.739 4.640 -0.003 0.000 0.246 31 D C 0.219 176.561 176.300 0.070 0.000 1.027 31 D CA -0.433 53.586 54.000 0.031 0.000 0.853 31 D CB 1.792 42.607 40.800 0.025 0.000 1.243 31 D HN 0.471 nan 8.370 nan 0.000 0.462 32 E N 2.013 122.272 120.200 0.098 0.000 2.187 32 E HA -0.149 4.200 4.350 -0.003 0.000 0.199 32 E C 1.939 178.624 176.600 0.143 0.000 1.004 32 E CA 1.698 58.212 56.400 0.191 0.000 0.813 32 E CB -0.488 29.332 29.700 0.199 0.000 0.736 32 E HN 0.734 nan 8.360 nan 0.000 0.468 33 G N 0.801 109.651 108.800 0.085 0.000 2.639 33 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.216 33 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.216 33 G C 1.788 176.722 174.900 0.056 0.000 1.267 33 G CA 2.191 47.325 45.100 0.058 0.000 0.801 33 G HN 0.461 nan 8.290 nan 0.000 0.592 34 T N -0.731 113.854 114.554 0.052 0.000 2.951 34 T HA 0.268 4.617 4.350 -0.003 0.000 0.268 34 T C 2.378 177.112 174.700 0.058 0.000 1.073 34 T CA 1.486 63.613 62.100 0.044 0.000 1.134 34 T CB -0.200 68.687 68.868 0.032 0.000 0.884 34 T HN 0.415 nan 8.240 nan 0.000 0.479 35 A N 0.444 123.318 122.820 0.090 0.000 2.206 35 A HA 0.435 4.754 4.320 -0.003 0.000 0.211 35 A C 2.126 179.808 177.584 0.163 0.000 1.158 35 A CA 0.294 52.410 52.037 0.131 0.000 0.761 35 A CB -0.683 18.410 19.000 0.155 0.000 0.801 35 A HN 0.533 nan 8.150 nan 0.000 0.473 36 L N -1.266 120.011 121.223 0.090 0.000 2.298 36 L HA -0.004 4.334 4.340 -0.003 0.000 0.209 36 L C 2.474 179.346 176.870 0.002 0.000 1.084 36 L CA 0.929 55.766 54.840 -0.006 0.000 0.816 36 L CB 0.066 42.092 42.059 -0.055 0.000 0.967 36 L HN 0.295 nan 8.230 nan 0.000 0.460 37 S N -0.514 115.198 115.700 0.020 0.000 2.414 37 S HA -0.126 4.342 4.470 -0.003 0.000 0.227 37 S C 1.889 176.499 174.600 0.017 0.000 1.022 37 S CA 0.561 58.770 58.200 0.015 0.000 0.958 37 S CB -0.182 63.029 63.200 0.018 0.000 0.797 37 S HN 0.283 nan 8.310 nan 0.000 0.493 38 R N 1.119 121.636 120.500 0.028 0.000 2.200 38 R HA -0.052 4.286 4.340 -0.003 0.000 0.234 38 R C 0.247 176.560 176.300 0.023 0.000 1.127 38 R CA 1.066 57.181 56.100 0.026 0.000 0.989 38 R CB -0.285 30.035 30.300 0.032 0.000 0.869 38 R HN 0.280 nan 8.270 nan 0.000 0.459 39 L N -0.202 121.034 121.223 0.023 0.000 2.928 39 L HA 0.433 4.772 4.340 -0.003 0.000 0.246 39 L C 0.671 177.544 176.870 0.004 0.000 1.239 39 L CA 0.403 55.254 54.840 0.018 0.000 1.035 39 L CB 0.696 42.773 42.059 0.028 0.000 1.360 39 L HN 0.198 nan 8.230 nan 0.000 0.529 40 G N 0.975 109.776 108.800 0.001 0.000 2.314 40 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.292 40 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.292 40 G C -0.046 174.844 174.900 -0.017 0.000 1.059 40 G CA 0.069 45.165 45.100 -0.007 0.000 0.982 40 G HN 0.335 nan 8.290 nan 0.000 0.505 41 L N 0.197 121.408 121.223 -0.020 0.000 2.599 41 L HA 0.311 4.649 4.340 -0.003 0.000 0.241 41 L C 1.760 178.615 176.870 -0.025 0.000 1.207 41 L CA -0.520 54.301 54.840 -0.031 0.000 0.987 41 L CB 0.342 42.375 42.059 -0.043 0.000 1.318 41 L HN 0.474 nan 8.230 nan 0.000 0.458 42 K N 1.868 122.249 120.400 -0.032 0.000 2.019 42 K HA 0.022 4.340 4.320 -0.003 0.000 0.209 42 K C 0.439 177.006 176.600 -0.054 0.000 1.032 42 K CA -0.166 56.103 56.287 -0.029 0.000 0.947 42 K CB -0.269 32.213 32.500 -0.031 0.000 0.757 42 K HN 0.369 nan 8.250 nan 0.000 0.444 43 R N 2.616 123.046 120.500 -0.116 0.000 4.190 43 R HA -0.157 4.181 4.340 -0.003 0.000 0.233 43 R C 0.509 176.671 176.300 -0.229 0.000 0.471 43 R CA 0.435 56.392 56.100 -0.239 0.000 0.966 43 R CB -1.011 29.171 30.300 -0.197 0.000 0.942 43 R HN 0.555 nan 8.270 nan 0.000 0.304 44 Y N 1.792 122.075 120.300 -0.028 0.000 2.483 44 Y HA -0.171 4.378 4.550 -0.003 0.000 0.291 44 Y C 2.131 178.005 175.900 -0.044 0.000 1.143 44 Y CA 0.095 58.175 58.100 -0.033 0.000 1.289 44 Y CB -1.239 37.207 38.460 -0.023 0.000 0.983 44 Y HN 0.685 nan 8.280 nan 0.000 0.556 45 C N -1.138 118.195 119.300 0.055 0.000 2.436 45 C HA -0.164 4.295 4.460 -0.003 0.000 0.277 45 C C 2.628 177.607 174.990 -0.018 0.000 1.241 45 C CA 0.699 59.769 59.018 0.086 0.000 1.721 45 C CB -1.600 26.105 27.740 -0.058 0.000 2.043 45 C HN 0.665 nan 8.230 nan 0.000 0.472 46 c N 0.275 118.831 118.600 -0.074 0.000 2.435 46 c HA 0.015 4.584 4.570 -0.003 0.000 0.279 46 c C 3.171 177.221 174.090 -0.068 0.000 1.321 46 c CA 1.036 57.312 56.329 -0.087 0.000 1.752 46 c CB -1.570 40.888 42.510 -0.088 0.000 1.959 46 c HN 0.647 nan 8.230 nan 0.000 0.500 47 R N 1.081 121.565 120.500 -0.027 0.000 2.096 47 R HA -0.134 4.204 4.340 -0.003 0.000 0.235 47 R C 2.100 178.383 176.300 -0.028 0.000 1.127 47 R CA 1.538 57.626 56.100 -0.019 0.000 0.968 47 R CB -0.105 30.220 30.300 0.041 0.000 0.861 47 R HN 0.565 nan 8.270 nan 0.000 0.440 48 R N -0.701 119.803 120.500 0.006 0.000 2.320 48 R HA 0.076 4.415 4.340 -0.003 0.000 0.211 48 R C 1.441 177.706 176.300 -0.058 0.000 0.931 48 R CA 0.556 56.649 56.100 -0.011 0.000 1.071 48 R CB -0.241 30.068 30.300 0.015 0.000 1.025 48 R HN 0.041 nan 8.270 nan 0.000 0.495 49 M N 0.310 119.848 119.600 -0.103 0.000 2.132 49 M HA 0.126 4.604 4.480 -0.003 0.000 0.263 49 M C 1.375 177.615 176.300 -0.100 0.000 1.065 49 M CA 1.242 56.441 55.300 -0.169 0.000 1.122 49 M CB -0.014 32.443 32.600 -0.239 0.000 1.365 49 M HN 0.234 nan 8.290 nan 0.000 0.411 50 I N -0.813 119.707 120.570 -0.083 0.000 2.852 50 I HA -0.092 4.076 4.170 -0.003 0.000 0.264 50 I C 2.052 178.195 176.117 0.045 0.000 1.179 50 I CA 0.680 61.958 61.300 -0.037 0.000 1.480 50 I CB -0.979 36.923 38.000 -0.162 0.000 1.111 50 I HN 0.300 nan 8.210 nan 0.000 0.441 51 L N 0.913 122.129 121.223 -0.011 0.000 2.084 51 L HA -0.077 4.261 4.340 -0.003 0.000 0.202 51 L C 2.440 179.384 176.870 0.124 0.000 1.074 51 L CA 2.159 57.033 54.840 0.056 0.000 0.757 51 L CB -1.019 41.047 42.059 0.011 0.000 0.918 51 L HN 0.219 nan 8.230 nan 0.000 0.444 52 T N -2.459 112.137 114.554 0.069 0.000 2.962 52 T HA -0.184 4.164 4.350 -0.003 0.000 0.270 52 T C 1.170 175.904 174.700 0.056 0.000 1.088 52 T CA 0.461 62.595 62.100 0.057 0.000 1.127 52 T CB -1.134 67.751 68.868 0.029 0.000 0.883 52 T HN 0.520 nan 8.240 nan 0.000 0.493 53 H N 1.213 120.273 119.070 -0.017 0.000 3.125 53 H HA 0.188 4.743 4.556 -0.003 0.000 0.310 53 H C -1.067 174.223 175.328 -0.065 0.000 0.980 53 H CA 0.222 56.209 56.048 -0.100 0.000 1.422 53 H CB 0.226 29.823 29.762 -0.275 0.000 1.432 53 H HN 0.058 nan 8.280 nan 0.000 0.577 54 V N 5.990 125.424 119.914 -0.800 0.000 2.409 54 V HA 0.011 4.130 4.120 -0.003 0.000 0.291 54 V C -0.084 175.513 176.094 -0.828 0.000 1.020 54 V CA -0.615 61.332 62.300 -0.588 0.000 0.848 54 V CB 1.607 33.296 31.823 -0.223 0.000 0.990 54 V HN 0.794 nan 8.190 nan 0.000 0.430 55 D N 3.931 124.005 120.400 -0.544 0.000 2.499 55 D HA 0.420 5.059 4.640 -0.003 0.000 0.225 55 D C 0.576 176.808 176.300 -0.114 0.000 1.124 55 D CA -0.290 53.574 54.000 -0.228 0.000 0.938 55 D CB 0.869 41.744 40.800 0.124 0.000 1.014 55 D HN 0.390 nan 8.370 nan 0.000 0.517 56 L N 3.419 124.538 121.223 -0.173 0.000 2.567 56 L HA 0.185 4.523 4.340 -0.003 0.000 0.225 56 L C 1.902 178.382 176.870 -0.649 0.000 1.119 56 L CA -0.034 54.541 54.840 -0.442 0.000 0.871 56 L CB -0.302 41.435 42.059 -0.535 0.000 1.036 56 L HN 0.442 nan 8.230 nan 0.000 0.459 57 I N 0.516 121.039 120.570 -0.079 0.000 2.194 57 I HA -0.275 3.894 4.170 -0.003 0.000 0.246 57 I C 2.414 178.551 176.117 0.033 0.000 1.093 57 I CA 1.561 62.981 61.300 0.199 0.000 1.355 57 I CB -0.205 37.944 38.000 0.250 0.000 1.046 57 I HN 0.271 nan 8.210 nan 0.000 0.413 58 E N 0.572 120.759 120.200 -0.022 0.000 2.136 58 E HA -0.310 4.039 4.350 -0.003 0.000 0.202 58 E C 2.260 178.796 176.600 -0.106 0.000 1.019 58 E CA 1.638 58.020 56.400 -0.031 0.000 0.819 58 E CB -0.324 29.369 29.700 -0.012 0.000 0.739 58 E HN 0.572 nan 8.360 nan 0.000 0.458 59 K N -0.620 119.631 120.400 -0.249 0.000 2.044 59 K HA -0.033 4.286 4.320 -0.003 0.000 0.204 59 K C 2.079 178.578 176.600 -0.167 0.000 1.049 59 K CA 0.704 56.825 56.287 -0.276 0.000 0.945 59 K CB -0.193 32.092 32.500 -0.359 0.000 0.724 59 K HN 0.000 nan 8.250 nan 0.000 0.440 60 F N 1.475 121.474 119.950 0.081 0.000 2.192 60 F HA -0.196 4.331 4.527 -0.001 0.000 0.301 60 F C 1.824 177.720 175.800 0.161 0.000 1.079 60 F CA 1.071 59.190 58.000 0.199 0.000 1.303 60 F CB -0.805 38.281 39.000 0.144 0.000 1.024 60 F HN -0.033 nan 8.300 nan 0.000 0.494 61 L N -0.937 120.408 121.223 0.203 0.000 2.201 61 L HA -0.131 4.208 4.340 -0.003 0.000 0.212 61 L C 2.501 179.391 176.870 0.033 0.000 1.105 61 L CA 0.781 55.695 54.840 0.123 0.000 0.775 61 L CB -0.589 41.516 42.059 0.077 0.000 0.913 61 L HN -0.061 nan 8.230 nan 0.000 0.440 62 R N -0.060 120.373 120.500 -0.113 0.000 2.120 62 R HA -0.105 4.234 4.340 -0.003 0.000 0.234 62 R C 0.095 176.267 176.300 -0.213 0.000 1.123 62 R CA 0.795 56.762 56.100 -0.221 0.000 0.975 62 R CB -0.579 29.500 30.300 -0.369 0.000 0.866 62 R HN 0.204 nan 8.270 nan 0.000 0.446 63 Y N 0.441 120.777 120.300 0.059 0.000 2.610 63 Y HA -0.095 4.454 4.550 -0.002 0.000 0.332 63 Y C 1.547 177.474 175.900 0.044 0.000 1.201 63 Y CA -0.003 58.129 58.100 0.053 0.000 1.465 63 Y CB 0.256 38.756 38.460 0.067 0.000 1.283 63 Y HN 0.091 nan 8.280 nan 0.000 0.563 64 N N 2.271 121.080 118.700 0.182 0.000 2.022 64 N HA -0.048 4.691 4.740 -0.003 0.000 0.194 64 N C -1.468 174.093 175.510 0.085 0.000 1.057 64 N CA 0.951 54.061 53.050 0.100 0.000 0.849 64 N CB -0.764 37.768 38.487 0.075 0.000 1.044 64 N HN 0.594 nan 8.380 nan 0.000 0.424 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.133 63.100 0.055 0.000 0.000 65 P CB 0.000 31.725 31.700 0.042 0.000 0.000