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 3kz3_1_A DATA FIRST_RESID 5 DATA SEQUENCE SLTQEQLEDA RRLKAIWEKK KNELGLSYES VADKMGMGQS AVAALFNGIN DATA SEQUENCE ALNAYNAALL AKILKVSVEE FSPSIAREIR 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.607 174.600 0.012 0.000 1.055 5 S CA 0.000 58.205 58.200 0.009 0.000 1.107 5 S CB 0.000 63.205 63.200 0.008 0.000 0.593 6 L N 2.934 124.166 121.223 0.015 0.000 2.350 6 L HA 0.570 4.852 4.340 -0.097 0.000 0.275 6 L C 1.272 178.153 176.870 0.019 0.000 1.099 6 L CA 0.104 54.956 54.840 0.019 0.000 0.808 6 L CB 1.126 43.200 42.059 0.024 0.000 1.149 6 L HN 0.904 nan 8.230 nan 0.000 0.442 7 T N -1.189 113.378 114.554 0.020 0.000 2.788 7 T HA 0.092 4.384 4.350 -0.097 0.000 0.287 7 T C 0.825 175.539 174.700 0.022 0.000 1.007 7 T CA -0.270 61.842 62.100 0.019 0.000 1.005 7 T CB 0.578 69.456 68.868 0.018 0.000 1.012 7 T HN 0.671 nan 8.240 nan 0.000 0.530 8 Q N -0.186 119.626 119.800 0.020 0.000 2.124 8 Q HA -0.212 4.069 4.340 -0.097 0.000 0.202 8 Q C 2.014 178.030 176.000 0.027 0.000 0.977 8 Q CA 1.960 57.776 55.803 0.022 0.000 0.850 8 Q CB -0.204 28.545 28.738 0.018 0.000 0.901 8 Q HN 0.837 nan 8.270 nan 0.000 0.429 9 E N 0.614 120.830 120.200 0.025 0.000 2.110 9 E HA -0.193 4.099 4.350 -0.097 0.000 0.193 9 E C 1.905 178.528 176.600 0.040 0.000 0.988 9 E CA 1.664 58.082 56.400 0.029 0.000 0.804 9 E CB -0.054 29.660 29.700 0.023 0.000 0.745 9 E HN 0.448 nan 8.360 nan 0.000 0.458 10 Q N -0.394 119.429 119.800 0.039 0.000 2.124 10 Q HA -0.098 4.183 4.340 -0.097 0.000 0.202 10 Q C 2.297 178.330 176.000 0.056 0.000 0.977 10 Q CA 1.260 57.092 55.803 0.049 0.000 0.850 10 Q CB -0.091 28.671 28.738 0.040 0.000 0.901 10 Q HN 0.343 nan 8.270 nan 0.000 0.429 11 L N 0.474 121.724 121.223 0.046 0.000 2.141 11 L HA -0.152 4.130 4.340 -0.097 0.000 0.209 11 L C 2.274 179.176 176.870 0.054 0.000 1.094 11 L CA 0.733 55.601 54.840 0.047 0.000 0.763 11 L CB -0.251 41.829 42.059 0.036 0.000 0.908 11 L HN 0.191 nan 8.230 nan 0.000 0.437 12 E N 0.107 120.339 120.200 0.053 0.000 2.107 12 E HA -0.182 4.109 4.350 -0.097 0.000 0.191 12 E C 1.681 178.331 176.600 0.083 0.000 0.982 12 E CA 0.960 57.395 56.400 0.058 0.000 0.809 12 E CB -0.116 29.611 29.700 0.046 0.000 0.756 12 E HN 0.454 nan 8.360 nan 0.000 0.459 13 D N 0.900 121.359 120.400 0.098 0.000 2.104 13 D HA -0.140 4.442 4.640 -0.097 0.000 0.194 13 D C 1.859 178.263 176.300 0.174 0.000 0.994 13 D CA 1.570 55.666 54.000 0.160 0.000 0.830 13 D CB -0.273 40.626 40.800 0.165 0.000 0.959 13 D HN 0.153 nan 8.370 nan 0.000 0.452 14 A N 0.787 123.679 122.820 0.120 0.000 1.877 14 A HA -0.201 4.061 4.320 -0.097 0.000 0.216 14 A C 2.185 179.815 177.584 0.076 0.000 1.186 14 A CA 1.792 53.889 52.037 0.100 0.000 0.620 14 A CB -0.549 18.502 19.000 0.085 0.000 0.822 14 A HN 0.157 nan 8.150 nan 0.000 0.443 15 R N -0.431 120.110 120.500 0.070 0.000 2.083 15 R HA -0.153 4.129 4.340 -0.097 0.000 0.237 15 R C 2.391 178.718 176.300 0.046 0.000 1.137 15 R CA 1.806 57.938 56.100 0.053 0.000 0.951 15 R CB -0.277 30.052 30.300 0.050 0.000 0.851 15 R HN 0.515 nan 8.270 nan 0.000 0.434 16 R N 0.101 120.645 120.500 0.075 0.000 2.096 16 R HA -0.135 4.146 4.340 -0.097 0.000 0.235 16 R C 2.341 178.677 176.300 0.061 0.000 1.127 16 R CA 1.255 57.409 56.100 0.089 0.000 0.968 16 R CB -0.426 29.961 30.300 0.146 0.000 0.861 16 R HN 0.216 nan 8.270 nan 0.000 0.440 17 L N 1.603 122.839 121.223 0.020 0.000 2.017 17 L HA -0.164 4.117 4.340 -0.097 0.000 0.208 17 L C 2.143 178.866 176.870 -0.244 0.000 1.073 17 L CA 1.877 56.579 54.840 -0.230 0.000 0.745 17 L CB -0.436 41.427 42.059 -0.325 0.000 0.894 17 L HN -0.047 nan 8.230 nan 0.000 0.432 18 K N -0.815 119.488 120.400 -0.161 0.000 2.103 18 K HA -0.167 4.094 4.320 -0.097 0.000 0.207 18 K C 1.982 178.532 176.600 -0.083 0.000 1.048 18 K CA 1.322 57.498 56.287 -0.185 0.000 0.930 18 K CB -0.236 32.245 32.500 -0.031 0.000 0.716 18 K HN 0.489 nan 8.250 nan 0.000 0.444 19 A N 0.925 123.719 122.820 -0.043 0.000 1.933 19 A HA -0.117 4.144 4.320 -0.097 0.000 0.218 19 A C 2.013 179.568 177.584 -0.047 0.000 1.175 19 A CA 1.355 53.377 52.037 -0.026 0.000 0.628 19 A CB -0.479 18.520 19.000 -0.003 0.000 0.814 19 A HN 0.322 nan 8.150 nan 0.000 0.444 20 I N -1.613 118.924 120.570 -0.055 0.000 2.315 20 I HA -0.240 3.871 4.170 -0.097 0.000 0.248 20 I C 2.486 178.549 176.117 -0.090 0.000 1.117 20 I CA 1.090 62.356 61.300 -0.057 0.000 1.404 20 I CB -0.373 37.610 38.000 -0.029 0.000 1.071 20 I HN 0.739 nan 8.210 nan 0.000 0.419 21 W N 2.762 123.843 121.300 -0.365 0.000 2.335 21 W HA -0.226 4.412 4.660 -0.037 0.000 0.311 21 W C 2.156 178.503 176.519 -0.287 0.000 1.213 21 W CA 1.571 58.645 57.345 -0.451 0.000 1.274 21 W CB -0.113 28.795 29.460 -0.920 0.000 1.148 21 W HN 0.131 nan 8.180 nan 0.000 0.498 22 E N 0.780 120.827 120.200 -0.255 0.000 2.110 22 E HA -0.209 4.083 4.350 -0.097 0.000 0.193 22 E C 1.916 178.359 176.600 -0.261 0.000 0.988 22 E CA 1.651 57.884 56.400 -0.279 0.000 0.804 22 E CB -0.550 29.095 29.700 -0.091 0.000 0.745 22 E HN 0.476 nan 8.360 nan 0.000 0.458 23 K N 0.486 120.774 120.400 -0.186 0.000 2.103 23 K HA -0.043 4.219 4.320 -0.097 0.000 0.204 23 K C 1.944 178.436 176.600 -0.181 0.000 1.052 23 K CA 0.946 57.145 56.287 -0.147 0.000 0.945 23 K CB 0.105 32.550 32.500 -0.091 0.000 0.722 23 K HN -0.011 nan 8.250 nan 0.000 0.443 24 K N 0.486 120.746 120.400 -0.232 0.000 2.380 24 K HA 0.045 4.307 4.320 -0.097 0.000 0.198 24 K C 1.687 178.106 176.600 -0.301 0.000 1.070 24 K CA -0.000 56.164 56.287 -0.204 0.000 1.040 24 K CB 0.595 33.019 32.500 -0.127 0.000 0.903 24 K HN 0.084 nan 8.250 nan 0.000 0.549 25 K N 1.212 121.283 120.400 -0.547 0.000 2.063 25 K HA -0.143 4.119 4.320 -0.097 0.000 0.208 25 K C 1.143 177.489 176.600 -0.423 0.000 1.048 25 K CA 1.943 57.786 56.287 -0.740 0.000 0.928 25 K CB -0.298 31.281 32.500 -1.535 0.000 0.713 25 K HN 0.021 nan 8.250 nan 0.000 0.442 26 N N 1.519 120.023 118.700 -0.326 0.000 2.171 26 N HA -0.161 4.520 4.740 -0.097 0.000 0.184 26 N C 1.850 177.277 175.510 -0.139 0.000 1.021 26 N CA 1.477 54.408 53.050 -0.199 0.000 0.854 26 N CB -0.029 38.364 38.487 -0.157 0.000 0.994 26 N HN 0.521 nan 8.380 nan 0.000 0.426 27 E N 1.224 121.344 120.200 -0.133 0.000 2.150 27 E HA -0.144 4.147 4.350 -0.097 0.000 0.193 27 E C 1.439 177.993 176.600 -0.077 0.000 0.985 27 E CA 0.879 57.225 56.400 -0.090 0.000 0.814 27 E CB -0.290 29.362 29.700 -0.080 0.000 0.752 27 E HN 0.407 nan 8.360 nan 0.000 0.466 28 L N 0.375 121.541 121.223 -0.095 0.000 2.558 28 L HA 0.199 4.481 4.340 -0.097 0.000 0.225 28 L C 1.224 178.063 176.870 -0.051 0.000 1.128 28 L CA 0.398 55.199 54.840 -0.064 0.000 0.868 28 L CB -0.061 41.961 42.059 -0.062 0.000 1.006 28 L HN 0.439 nan 8.230 nan 0.000 0.454 29 G N 1.076 109.834 108.800 -0.070 0.000 2.198 29 G HA2 -0.262 3.640 3.960 -0.097 0.000 0.257 29 G HA3 -0.262 3.640 3.960 -0.097 0.000 0.257 29 G C 0.027 174.915 174.900 -0.020 0.000 1.042 29 G CA -0.124 44.950 45.100 -0.042 0.000 0.791 29 G HN 0.232 nan 8.290 nan 0.000 0.502 30 L N 0.682 121.874 121.223 -0.052 0.000 2.357 30 L HA 0.730 5.011 4.340 -0.097 0.000 0.273 30 L C 0.809 177.736 176.870 0.095 0.000 1.080 30 L CA -0.219 54.646 54.840 0.041 0.000 0.803 30 L CB 1.739 43.842 42.059 0.073 0.000 1.174 30 L HN 0.434 nan 8.230 nan 0.000 0.443 31 S N -0.187 115.656 115.700 0.238 0.000 2.595 31 S HA 0.391 4.803 4.470 -0.097 0.000 0.281 31 S C 0.429 175.228 174.600 0.332 0.000 1.117 31 S CA -0.796 57.584 58.200 0.300 0.000 0.873 31 S CB 1.064 64.383 63.200 0.198 0.000 1.108 31 S HN 0.489 nan 8.310 nan 0.000 0.477 32 Y N 1.618 122.102 120.300 0.307 0.000 2.193 32 Y HA -0.195 4.301 4.550 -0.090 0.000 0.285 32 Y C 2.709 178.636 175.900 0.045 0.000 1.166 32 Y CA 2.155 60.317 58.100 0.103 0.000 1.181 32 Y CB -0.156 38.338 38.460 0.057 0.000 0.976 32 Y HN 0.755 nan 8.280 nan 0.000 0.520 33 E N -0.567 119.764 120.200 0.218 0.000 2.072 33 E HA -0.157 4.135 4.350 -0.097 0.000 0.190 33 E C 2.248 178.901 176.600 0.090 0.000 0.982 33 E CA 1.441 57.915 56.400 0.123 0.000 0.803 33 E CB -0.944 28.818 29.700 0.102 0.000 0.755 33 E HN 0.508 nan 8.360 nan 0.000 0.453 34 S N 1.252 117.013 115.700 0.103 0.000 2.387 34 S HA -0.063 4.348 4.470 -0.097 0.000 0.226 34 S C 2.285 176.924 174.600 0.065 0.000 1.026 34 S CA 0.942 59.189 58.200 0.078 0.000 0.972 34 S CB -0.600 62.650 63.200 0.082 0.000 0.814 34 S HN 0.102 nan 8.310 nan 0.000 0.477 35 V N 2.691 122.646 119.914 0.067 0.000 2.307 35 V HA -0.080 3.981 4.120 -0.097 0.000 0.245 35 V C 3.212 179.297 176.094 -0.015 0.000 1.045 35 V CA 1.628 63.939 62.300 0.017 0.000 1.024 35 V CB -1.583 30.209 31.823 -0.052 0.000 0.651 35 V HN 0.666 nan 8.190 nan 0.000 0.449 36 A N 0.183 122.996 122.820 -0.011 0.000 1.908 36 A HA -0.280 3.981 4.320 -0.097 0.000 0.218 36 A C 1.948 179.535 177.584 0.006 0.000 1.181 36 A CA 2.229 54.258 52.037 -0.015 0.000 0.627 36 A CB -0.690 18.312 19.000 0.003 0.000 0.818 36 A HN 0.551 nan 8.150 nan 0.000 0.445 37 D N -0.425 119.989 120.400 0.022 0.000 2.117 37 D HA -0.107 4.474 4.640 -0.097 0.000 0.197 37 D C 1.902 178.220 176.300 0.030 0.000 0.987 37 D CA 1.276 55.292 54.000 0.026 0.000 0.829 37 D CB -0.246 40.572 40.800 0.031 0.000 0.961 37 D HN 0.448 nan 8.370 nan 0.000 0.460 38 K N -0.266 120.153 120.400 0.031 0.000 2.148 38 K HA 0.048 4.310 4.320 -0.097 0.000 0.204 38 K C 1.786 178.416 176.600 0.051 0.000 1.050 38 K CA 0.644 56.954 56.287 0.037 0.000 0.942 38 K CB -0.008 32.511 32.500 0.032 0.000 0.724 38 K HN 0.180 nan 8.250 nan 0.000 0.446 39 M N -0.463 119.160 119.600 0.039 0.000 2.561 39 M HA 0.067 4.488 4.480 -0.097 0.000 0.238 39 M C 0.662 177.009 176.300 0.079 0.000 1.131 39 M CA 0.417 55.757 55.300 0.066 0.000 1.046 39 M CB 0.643 33.249 32.600 0.009 0.000 1.532 39 M HN 0.302 nan 8.290 nan 0.000 0.497 40 G N 2.894 111.724 108.800 0.051 0.000 2.249 40 G HA2 -0.268 3.633 3.960 -0.097 0.000 0.273 40 G HA3 -0.268 3.633 3.960 -0.097 0.000 0.273 40 G C -0.019 174.889 174.900 0.013 0.000 1.036 40 G CA 0.929 46.049 45.100 0.033 0.000 0.824 40 G HN 0.593 nan 8.290 nan 0.000 0.504 41 M N -2.117 117.485 119.600 0.003 0.000 2.744 41 M HA 0.827 5.248 4.480 -0.097 0.000 0.283 41 M C 0.494 176.783 176.300 -0.019 0.000 1.275 41 M CA -0.493 54.799 55.300 -0.014 0.000 0.796 41 M CB 1.143 33.729 32.600 -0.025 0.000 1.739 41 M HN 0.530 nan 8.290 nan 0.000 0.454 42 G N 0.002 108.784 108.800 -0.029 0.000 2.528 42 G HA2 0.261 4.162 3.960 -0.097 0.000 0.289 42 G HA3 0.261 4.162 3.960 -0.097 0.000 0.289 42 G C 0.087 174.964 174.900 -0.038 0.000 1.192 42 G CA -0.419 44.665 45.100 -0.028 0.000 0.921 42 G HN 0.873 nan 8.290 nan 0.000 0.512 43 Q N 0.068 119.852 119.800 -0.026 0.000 2.124 43 Q HA -0.110 4.172 4.340 -0.097 0.000 0.202 43 Q C 2.298 178.251 176.000 -0.078 0.000 0.977 43 Q CA 1.857 57.650 55.803 -0.016 0.000 0.850 43 Q CB -0.298 28.435 28.738 -0.009 0.000 0.901 43 Q HN 0.491 nan 8.270 nan 0.000 0.429 44 S N 0.533 116.179 115.700 -0.090 0.000 2.402 44 S HA -0.030 4.382 4.470 -0.097 0.000 0.229 44 S C 1.931 176.465 174.600 -0.111 0.000 1.021 44 S CA 0.836 58.970 58.200 -0.110 0.000 0.974 44 S CB -0.164 62.986 63.200 -0.084 0.000 0.800 44 S HN 0.548 nan 8.310 nan 0.000 0.484 45 A N 1.131 123.891 122.820 -0.100 0.000 1.930 45 A HA -0.000 4.261 4.320 -0.097 0.000 0.217 45 A C 2.277 179.751 177.584 -0.183 0.000 1.175 45 A CA 1.189 53.160 52.037 -0.110 0.000 0.627 45 A CB -0.728 18.224 19.000 -0.080 0.000 0.815 45 A HN 0.343 nan 8.150 nan 0.000 0.443 46 V N -0.032 119.747 119.914 -0.225 0.000 2.295 46 V HA -0.247 3.814 4.120 -0.097 0.000 0.246 46 V C 3.063 178.778 176.094 -0.631 0.000 1.049 46 V CA 1.928 63.955 62.300 -0.455 0.000 1.024 46 V CB -1.330 30.243 31.823 -0.418 0.000 0.648 46 V HN 0.593 nan 8.190 nan 0.000 0.447 47 A N 0.120 122.768 122.820 -0.285 0.000 1.940 47 A HA -0.155 4.106 4.320 -0.097 0.000 0.219 47 A C 2.421 179.920 177.584 -0.140 0.000 1.176 47 A CA 2.176 54.127 52.037 -0.145 0.000 0.631 47 A CB -0.811 18.104 19.000 -0.142 0.000 0.814 47 A HN 0.599 nan 8.150 nan 0.000 0.446 48 A N -0.361 122.371 122.820 -0.146 0.000 1.933 48 A HA -0.037 4.224 4.320 -0.097 0.000 0.218 48 A C 2.149 179.683 177.584 -0.083 0.000 1.175 48 A CA 1.529 53.514 52.037 -0.087 0.000 0.628 48 A CB -0.535 18.419 19.000 -0.077 0.000 0.814 48 A HN 0.495 nan 8.150 nan 0.000 0.444 49 L N -1.909 119.212 121.223 -0.169 0.000 2.072 49 L HA -0.097 4.185 4.340 -0.097 0.000 0.205 49 L C 2.394 179.273 176.870 0.016 0.000 1.079 49 L CA 0.884 55.658 54.840 -0.111 0.000 0.752 49 L CB -0.595 41.354 42.059 -0.183 0.000 0.906 49 L HN 0.298 nan 8.230 nan 0.000 0.436 50 F N 0.455 120.337 119.950 -0.113 0.000 2.171 50 F HA -0.154 4.330 4.527 -0.071 0.000 0.300 50 F C 2.163 177.937 175.800 -0.044 0.000 1.090 50 F CA 0.885 58.814 58.000 -0.118 0.000 1.293 50 F CB -0.940 37.953 39.000 -0.178 0.000 1.013 50 F HN 0.178 nan 8.300 nan 0.000 0.486 51 N N -0.395 118.398 118.700 0.155 0.000 2.322 51 N HA 0.115 4.796 4.740 -0.097 0.000 0.194 51 N C 1.498 177.045 175.510 0.062 0.000 1.126 51 N CA 0.874 53.983 53.050 0.098 0.000 0.845 51 N CB 0.066 38.596 38.487 0.070 0.000 0.976 51 N HN 0.297 nan 8.380 nan 0.000 0.475 52 G N 1.050 109.885 108.800 0.058 0.000 2.198 52 G HA2 -0.258 3.644 3.960 -0.097 0.000 0.257 52 G HA3 -0.258 3.644 3.960 -0.097 0.000 0.257 52 G C 0.825 175.742 174.900 0.027 0.000 1.042 52 G CA 0.296 45.423 45.100 0.045 0.000 0.791 52 G HN 0.403 nan 8.290 nan 0.000 0.502 53 I N -0.824 119.755 120.570 0.014 0.000 2.628 53 I HA 0.107 4.219 4.170 -0.097 0.000 0.255 53 I C 0.859 176.976 176.117 -0.000 0.000 1.119 53 I CA 0.419 61.721 61.300 0.004 0.000 1.448 53 I CB -0.075 37.920 38.000 -0.007 0.000 1.133 53 I HN 0.118 nan 8.210 nan 0.000 0.438 54 N N 1.287 119.983 118.700 -0.006 0.000 2.314 54 N HA 0.498 5.180 4.740 -0.097 0.000 0.304 54 N C -0.606 174.909 175.510 0.009 0.000 1.073 54 N CA -0.320 52.727 53.050 -0.004 0.000 0.822 54 N CB 1.993 40.469 38.487 -0.017 0.000 1.280 54 N HN 0.000 nan 8.380 nan 0.000 0.489 55 A N 1.500 124.330 122.820 0.018 0.000 2.322 55 A HA 0.485 4.747 4.320 -0.097 0.000 0.269 55 A C 0.391 178.000 177.584 0.042 0.000 1.094 55 A CA -0.418 51.639 52.037 0.034 0.000 0.807 55 A CB 0.162 19.181 19.000 0.033 0.000 1.047 55 A HN 0.646 nan 8.150 nan 0.000 0.487 56 L N 1.596 122.859 121.223 0.066 0.000 2.464 56 L HA 0.242 4.524 4.340 -0.097 0.000 0.264 56 L C 0.583 177.500 176.870 0.078 0.000 1.199 56 L CA -0.351 54.542 54.840 0.087 0.000 0.818 56 L CB 0.390 42.538 42.059 0.148 0.000 1.102 56 L HN 1.007 nan 8.230 nan 0.000 0.473 57 N N 0.486 119.239 118.700 0.088 0.000 3.038 57 N HA 0.463 5.145 4.740 -0.097 0.000 0.307 57 N C 0.077 175.644 175.510 0.096 0.000 1.441 57 N CA -0.284 52.816 53.050 0.084 0.000 0.772 57 N CB 0.972 39.509 38.487 0.083 0.000 1.651 57 N HN 0.445 nan 8.380 nan 0.000 0.593 58 A N -0.632 122.242 122.820 0.090 0.000 1.898 58 A HA -0.107 4.154 4.320 -0.097 0.000 0.216 58 A C 1.866 179.512 177.584 0.102 0.000 1.181 58 A CA 1.202 53.286 52.037 0.079 0.000 0.620 58 A CB -1.354 17.686 19.000 0.066 0.000 0.819 58 A HN 0.679 nan 8.150 nan 0.000 0.442 59 Y N 1.426 121.744 120.300 0.029 0.000 2.114 59 Y HA -0.227 4.267 4.550 -0.094 0.000 0.284 59 Y C 2.251 178.177 175.900 0.044 0.000 1.143 59 Y CA 2.257 60.375 58.100 0.030 0.000 1.135 59 Y CB -0.220 38.251 38.460 0.018 0.000 0.980 59 Y HN 0.314 nan 8.280 nan 0.000 0.499 60 N N 0.282 119.045 118.700 0.105 0.000 2.188 60 N HA -0.129 4.553 4.740 -0.097 0.000 0.184 60 N C 1.921 177.446 175.510 0.025 0.000 1.018 60 N CA 1.266 54.328 53.050 0.020 0.000 0.858 60 N CB -0.622 37.920 38.487 0.092 0.000 0.989 60 N HN 0.519 nan 8.380 nan 0.000 0.426 61 A N 1.051 123.934 122.820 0.105 0.000 1.898 61 A HA 0.062 4.324 4.320 -0.097 0.000 0.216 61 A C 2.372 180.065 177.584 0.181 0.000 1.181 61 A CA 1.755 53.943 52.037 0.251 0.000 0.620 61 A CB -0.726 18.399 19.000 0.207 0.000 0.819 61 A HN 0.296 nan 8.150 nan 0.000 0.442 62 A N -0.569 122.260 122.820 0.015 0.000 1.902 62 A HA -0.032 4.229 4.320 -0.097 0.000 0.217 62 A C 2.117 179.663 177.584 -0.063 0.000 1.181 62 A CA 1.763 53.781 52.037 -0.032 0.000 0.623 62 A CB -0.564 18.388 19.000 -0.080 0.000 0.818 62 A HN 0.637 nan 8.150 nan 0.000 0.443 63 L N -0.473 120.638 121.223 -0.187 0.000 2.093 63 L HA 0.007 4.288 4.340 -0.097 0.000 0.208 63 L C 2.209 179.051 176.870 -0.047 0.000 1.085 63 L CA 1.474 56.203 54.840 -0.185 0.000 0.755 63 L CB -0.543 41.291 42.059 -0.376 0.000 0.904 63 L HN 0.382 nan 8.230 nan 0.000 0.435 64 L N -0.782 120.444 121.223 0.006 0.000 2.141 64 L HA -0.140 4.141 4.340 -0.097 0.000 0.209 64 L C 2.590 179.523 176.870 0.106 0.000 1.094 64 L CA 1.035 55.900 54.840 0.041 0.000 0.763 64 L CB -0.698 41.356 42.059 -0.008 0.000 0.908 64 L HN 0.363 nan 8.230 nan 0.000 0.437 65 A N -0.121 122.837 122.820 0.228 0.000 1.933 65 A HA -0.221 4.041 4.320 -0.097 0.000 0.218 65 A C 2.309 179.965 177.584 0.121 0.000 1.175 65 A CA 1.580 53.775 52.037 0.264 0.000 0.628 65 A CB -0.289 18.866 19.000 0.259 0.000 0.814 65 A HN 0.281 nan 8.150 nan 0.000 0.444 66 K N -0.557 119.882 120.400 0.065 0.000 2.057 66 K HA -0.009 4.253 4.320 -0.097 0.000 0.207 66 K C 1.737 178.360 176.600 0.038 0.000 1.049 66 K CA 1.426 57.734 56.287 0.034 0.000 0.931 66 K CB -0.283 32.220 32.500 0.005 0.000 0.714 66 K HN 0.530 nan 8.250 nan 0.000 0.440 67 I N 0.676 121.272 120.570 0.044 0.000 2.315 67 I HA -0.242 3.870 4.170 -0.097 0.000 0.248 67 I C 1.722 177.878 176.117 0.064 0.000 1.117 67 I CA 1.132 62.464 61.300 0.054 0.000 1.404 67 I CB 0.040 38.078 38.000 0.064 0.000 1.071 67 I HN 0.114 nan 8.210 nan 0.000 0.419 68 L N 0.353 121.619 121.223 0.071 0.000 2.592 68 L HA 0.050 4.332 4.340 -0.097 0.000 0.227 68 L C 0.211 177.109 176.870 0.046 0.000 1.127 68 L CA -0.003 54.872 54.840 0.059 0.000 0.884 68 L CB 0.027 42.119 42.059 0.056 0.000 1.065 68 L HN 0.105 nan 8.230 nan 0.000 0.457 69 K N 0.047 120.477 120.400 0.051 0.000 3.150 69 K HA -0.132 4.129 4.320 -0.097 0.000 0.267 69 K C -0.548 176.080 176.600 0.048 0.000 1.028 69 K CA 0.842 57.152 56.287 0.039 0.000 0.753 69 K CB -2.590 29.922 32.500 0.020 0.000 1.288 69 K HN 0.303 nan 8.250 nan 0.000 0.473 70 V N -3.112 116.850 119.914 0.081 0.000 3.102 70 V HA 0.823 4.885 4.120 -0.097 0.000 0.312 70 V C 0.535 176.681 176.094 0.086 0.000 1.135 70 V CA -0.566 61.790 62.300 0.093 0.000 1.022 70 V CB 2.402 34.314 31.823 0.149 0.000 1.056 70 V HN 0.362 nan 8.190 nan 0.000 0.436 71 S N 0.606 116.333 115.700 0.045 0.000 2.592 71 S HA 0.390 4.802 4.470 -0.097 0.000 0.271 71 S C 0.965 175.518 174.600 -0.078 0.000 1.326 71 S CA -0.015 58.180 58.200 -0.008 0.000 1.024 71 S CB 1.362 64.544 63.200 -0.029 0.000 0.921 71 S HN 1.015 nan 8.310 nan 0.000 0.527 72 V N 2.238 122.045 119.914 -0.178 0.000 2.392 72 V HA -0.187 3.875 4.120 -0.097 0.000 0.249 72 V C 2.710 178.414 176.094 -0.650 0.000 1.059 72 V CA 2.219 64.204 62.300 -0.525 0.000 1.051 72 V CB -1.099 30.507 31.823 -0.362 0.000 0.658 72 V HN 0.996 nan 8.190 nan 0.000 0.455 73 E N 0.373 120.388 120.200 -0.308 0.000 2.333 73 E HA -0.259 4.033 4.350 -0.097 0.000 0.198 73 E C 1.704 178.201 176.600 -0.173 0.000 1.007 73 E CA 1.133 57.398 56.400 -0.225 0.000 0.845 73 E CB -0.413 29.214 29.700 -0.121 0.000 0.766 73 E HN 0.721 nan 8.360 nan 0.000 0.507 74 E N 0.101 120.224 120.200 -0.128 0.000 2.268 74 E HA -0.112 4.179 4.350 -0.097 0.000 0.195 74 E C 1.371 178.034 176.600 0.105 0.000 0.995 74 E CA 1.332 57.742 56.400 0.016 0.000 0.836 74 E CB -0.225 29.528 29.700 0.088 0.000 0.763 74 E HN 0.536 nan 8.360 nan 0.000 0.491 75 F N -2.469 117.488 119.950 0.011 0.000 2.699 75 F HA 0.370 4.838 4.527 -0.097 0.000 0.295 75 F C 0.879 176.690 175.800 0.017 0.000 1.052 75 F CA -0.625 57.385 58.000 0.016 0.000 1.239 75 F CB 0.559 39.573 39.000 0.023 0.000 1.018 75 F HN -0.254 nan 8.300 nan 0.000 0.627 76 S N 2.162 117.638 115.700 -0.374 0.000 2.539 76 S HA 0.439 4.851 4.470 -0.097 0.000 0.235 76 S C -2.153 172.334 174.600 -0.189 0.000 1.326 76 S CA -1.375 56.717 58.200 -0.179 0.000 1.183 76 S CB 0.634 63.755 63.200 -0.133 0.000 1.073 76 S HN -0.167 nan 8.310 nan 0.000 0.480 77 P HA -0.138 nan 4.420 nan 0.000 0.216 77 P C 1.703 178.963 177.300 -0.067 0.000 1.150 77 P CA 1.278 64.327 63.100 -0.084 0.000 0.837 77 P CB 0.050 31.723 31.700 -0.046 0.000 0.786 78 S N -0.762 114.911 115.700 -0.046 0.000 2.355 78 S HA -0.121 4.291 4.470 -0.097 0.000 0.222 78 S C 1.981 176.560 174.600 -0.036 0.000 1.031 78 S CA 1.144 59.326 58.200 -0.030 0.000 0.993 78 S CB -1.663 61.530 63.200 -0.011 0.000 0.859 78 S HN 0.066 nan 8.310 nan 0.000 0.453 79 I N 2.348 122.889 120.570 -0.049 0.000 2.439 79 I HA -0.054 4.058 4.170 -0.097 0.000 0.251 79 I C 3.004 179.080 176.117 -0.068 0.000 1.139 79 I CA 0.812 62.085 61.300 -0.044 0.000 1.438 79 I CB -0.624 37.358 38.000 -0.030 0.000 1.085 79 I HN 0.400 nan 8.210 nan 0.000 0.427 80 A N 1.169 123.923 122.820 -0.111 0.000 1.940 80 A HA -0.221 4.041 4.320 -0.097 0.000 0.219 80 A C 2.396 179.944 177.584 -0.061 0.000 1.176 80 A CA 1.528 53.502 52.037 -0.105 0.000 0.631 80 A CB -0.553 18.368 19.000 -0.130 0.000 0.814 80 A HN 0.334 nan 8.150 nan 0.000 0.446 81 R N -0.487 119.984 120.500 -0.049 0.000 2.120 81 R HA -0.153 4.128 4.340 -0.097 0.000 0.234 81 R C 2.247 178.535 176.300 -0.021 0.000 1.123 81 R CA 1.468 57.549 56.100 -0.031 0.000 0.975 81 R CB -0.301 29.984 30.300 -0.024 0.000 0.866 81 R HN 0.897 nan 8.270 nan 0.000 0.446 82 E N 1.154 121.342 120.200 -0.019 0.000 2.150 82 E HA -0.152 4.140 4.350 -0.097 0.000 0.193 82 E C 1.775 178.373 176.600 -0.004 0.000 0.985 82 E CA 0.957 57.352 56.400 -0.007 0.000 0.814 82 E CB -0.075 29.624 29.700 -0.001 0.000 0.752 82 E HN 0.316 nan 8.360 nan 0.000 0.466 83 I N 1.335 121.898 120.570 -0.011 0.000 2.439 83 I HA -0.111 4.000 4.170 -0.097 0.000 0.251 83 I C 2.067 178.179 176.117 -0.008 0.000 1.139 83 I CA 0.361 61.657 61.300 -0.007 0.000 1.438 83 I CB -0.214 37.776 38.000 -0.018 0.000 1.085 83 I HN 0.154 nan 8.210 nan 0.000 0.427 84 R N 0.000 120.492 120.500 -0.014 0.000 2.786 84 R HA 0.000 4.282 4.340 -0.097 0.000 0.208 84 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 84 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535