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 2oyy_1_H DATA FIRST_RESID 1 DATA SEQUENCE TWLPTLVTAT PQEGFDLAVK LSRIAVKKTQ PDAQVRDTLR AVYEKDANAL DATA SEQUENCE IAVSAVVATH FQTIAAANDY W 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.754 174.700 0.090 0.000 0.000 1 T CA 0.000 62.122 62.100 0.037 0.000 0.000 1 T CB 0.000 68.859 68.868 -0.015 0.000 0.000 2 W N 2.997 124.296 121.300 -0.002 0.000 2.835 2 W HA 0.505 5.165 4.660 0.000 0.000 0.278 2 W C -0.543 175.974 176.519 -0.004 0.000 1.075 2 W CA -0.111 57.232 57.345 -0.003 0.000 1.439 2 W CB 0.256 29.712 29.460 -0.006 0.000 0.927 2 W HN 0.551 nan 8.180 nan 0.000 0.604 3 L N 4.814 125.535 121.223 -0.836 0.000 2.495 3 L HA 0.444 4.784 4.340 0.000 0.000 0.248 3 L C -0.857 175.757 176.870 -0.428 0.000 1.229 3 L CA -1.620 52.829 54.840 -0.652 0.000 0.942 3 L CB 0.475 41.852 42.059 -1.136 0.000 1.242 3 L HN -0.330 nan 8.230 nan 0.000 0.484 4 P HA 0.026 nan 4.420 nan 0.000 0.215 4 P C 0.008 177.231 177.300 -0.129 0.000 1.157 4 P CA 0.972 63.976 63.100 -0.159 0.000 0.859 4 P CB 0.131 31.777 31.700 -0.090 0.000 0.786 5 T N -3.421 111.074 114.554 -0.098 0.000 2.841 5 T HA 0.539 4.889 4.350 0.000 0.000 0.296 5 T C 0.678 175.346 174.700 -0.053 0.000 1.166 5 T CA -0.815 61.242 62.100 -0.072 0.000 1.007 5 T CB 1.455 70.298 68.868 -0.041 0.000 1.253 5 T HN -0.133 nan 8.240 nan 0.000 0.511 6 L N 0.135 121.331 121.223 -0.046 0.000 2.638 6 L HA 0.300 4.640 4.340 0.000 0.000 0.232 6 L C 0.354 177.224 176.870 -0.001 0.000 1.099 6 L CA -0.230 54.595 54.840 -0.025 0.000 0.883 6 L CB 0.404 42.428 42.059 -0.058 0.000 1.136 6 L HN 0.444 nan 8.230 nan 0.000 0.492 7 V N 1.200 121.106 119.914 -0.013 0.000 2.409 7 V HA 0.017 4.137 4.120 0.000 0.000 0.270 7 V C 0.540 176.690 176.094 0.094 0.000 1.019 7 V CA 0.753 63.059 62.300 0.011 0.000 1.066 7 V CB 0.223 32.039 31.823 -0.011 0.000 1.021 7 V HN 0.148 nan 8.190 nan 0.000 0.476 8 T N 4.046 118.728 114.554 0.213 0.000 2.918 8 T HA 0.566 4.916 4.350 0.000 0.000 0.286 8 T C 1.112 176.028 174.700 0.360 0.000 1.026 8 T CA 0.263 62.537 62.100 0.291 0.000 1.031 8 T CB 1.895 70.993 68.868 0.384 0.000 1.046 8 T HN 0.717 nan 8.240 nan 0.000 0.479 9 A N 2.239 125.176 122.820 0.194 0.000 1.969 9 A HA 0.205 4.525 4.320 0.000 0.000 0.218 9 A C 1.138 178.765 177.584 0.071 0.000 1.169 9 A CA 1.399 53.519 52.037 0.139 0.000 0.635 9 A CB -0.404 18.635 19.000 0.065 0.000 0.810 9 A HN 0.873 nan 8.150 nan 0.000 0.445 10 T N -6.724 107.751 114.554 -0.132 0.000 2.923 10 T HA 0.503 4.853 4.350 0.000 0.000 0.311 10 T C -2.612 171.471 174.700 -1.028 0.000 1.183 10 T CA -1.365 60.445 62.100 -0.483 0.000 1.020 10 T CB 1.814 70.535 68.868 -0.244 0.000 1.165 10 T HN -0.146 nan 8.240 nan 0.000 0.482 11 P HA -0.231 nan 4.420 nan 0.000 0.219 11 P C 1.577 178.581 177.300 -0.493 0.000 1.158 11 P CA 1.466 63.776 63.100 -1.318 0.000 0.895 11 P CB 0.161 31.558 31.700 -0.504 0.000 0.792 12 Q N -0.496 119.115 119.800 -0.315 0.000 2.084 12 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 12 Q C 2.104 178.082 176.000 -0.037 0.000 0.978 12 Q CA 1.490 57.205 55.803 -0.146 0.000 0.844 12 Q CB -0.268 28.386 28.738 -0.140 0.000 0.898 12 Q HN 0.327 nan 8.270 nan 0.000 0.426 13 E N -0.725 119.435 120.200 -0.066 0.000 2.077 13 E HA -0.165 4.185 4.350 0.000 0.000 0.193 13 E C 1.920 178.600 176.600 0.133 0.000 0.989 13 E CA 0.815 57.233 56.400 0.031 0.000 0.800 13 E CB -0.268 29.446 29.700 0.023 0.000 0.746 13 E HN 0.564 nan 8.360 nan 0.000 0.452 14 G N 1.083 109.971 108.800 0.145 0.000 2.476 14 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 14 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 14 G C 1.383 176.613 174.900 0.550 0.000 1.164 14 G CA 0.749 46.116 45.100 0.444 0.000 0.768 14 G HN 0.230 nan 8.290 nan 0.000 0.560 15 F N 1.523 121.643 119.950 0.282 0.000 2.134 15 F HA -0.033 4.494 4.527 0.000 0.000 0.299 15 F C 2.427 178.270 175.800 0.071 0.000 1.097 15 F CA 1.750 59.783 58.000 0.055 0.000 1.264 15 F CB 0.071 38.900 39.000 -0.285 0.000 1.001 15 F HN 0.070 nan 8.300 nan 0.000 0.479 16 D N 0.245 120.811 120.400 0.278 0.000 2.117 16 D HA -0.181 4.459 4.640 0.000 0.000 0.197 16 D C 2.236 178.602 176.300 0.109 0.000 0.987 16 D CA 1.156 55.260 54.000 0.173 0.000 0.829 16 D CB -0.584 40.292 40.800 0.126 0.000 0.961 16 D HN 0.263 nan 8.370 nan 0.000 0.460 17 L N 1.097 122.399 121.223 0.131 0.000 2.079 17 L HA -0.091 4.249 4.340 0.000 0.000 0.210 17 L C 2.066 178.967 176.870 0.053 0.000 1.081 17 L CA 1.605 56.508 54.840 0.104 0.000 0.752 17 L CB -0.793 41.349 42.059 0.138 0.000 0.896 17 L HN -0.052 nan 8.230 nan 0.000 0.433 18 A N -1.658 121.203 122.820 0.068 0.000 2.014 18 A HA -0.048 4.273 4.320 0.000 0.000 0.218 18 A C 2.176 179.690 177.584 -0.116 0.000 1.163 18 A CA 1.445 53.480 52.037 -0.004 0.000 0.652 18 A CB -0.701 18.338 19.000 0.065 0.000 0.808 18 A HN 0.293 nan 8.150 nan 0.000 0.449 19 V N -0.027 119.824 119.914 -0.104 0.000 2.591 19 V HA -0.170 3.951 4.120 0.000 0.000 0.249 19 V C 2.389 178.454 176.094 -0.049 0.000 1.053 19 V CA 2.063 64.322 62.300 -0.069 0.000 1.068 19 V CB -0.514 31.315 31.823 0.011 0.000 0.689 19 V HN 0.648 nan 8.190 nan 0.000 0.462 20 K N 0.422 120.802 120.400 -0.033 0.000 1.984 20 K HA -0.103 4.217 4.320 0.000 0.000 0.209 20 K C 2.190 178.742 176.600 -0.080 0.000 1.046 20 K CA 1.448 57.723 56.287 -0.020 0.000 0.934 20 K CB -0.258 32.268 32.500 0.043 0.000 0.717 20 K HN 0.336 nan 8.250 nan 0.000 0.438 21 L N 1.134 122.270 121.223 -0.146 0.000 2.089 21 L HA -0.260 4.080 4.340 0.000 0.000 0.213 21 L C 2.492 179.112 176.870 -0.417 0.000 1.079 21 L CA 1.418 56.067 54.840 -0.318 0.000 0.758 21 L CB -0.561 41.102 42.059 -0.659 0.000 0.891 21 L HN 0.247 nan 8.230 nan 0.000 0.433 22 S N -0.209 115.277 115.700 -0.357 0.000 2.359 22 S HA -0.223 4.247 4.470 0.000 0.000 0.222 22 S C 2.018 176.581 174.600 -0.061 0.000 1.038 22 S CA 1.523 59.683 58.200 -0.068 0.000 1.051 22 S CB -0.316 62.881 63.200 -0.005 0.000 0.944 22 S HN 0.416 nan 8.310 nan 0.000 0.433 23 R N 0.794 121.244 120.500 -0.083 0.000 2.066 23 R HA -0.015 4.325 4.340 0.000 0.000 0.232 23 R C 2.559 178.788 176.300 -0.118 0.000 1.131 23 R CA 1.534 57.584 56.100 -0.084 0.000 0.955 23 R CB -0.808 29.456 30.300 -0.060 0.000 0.851 23 R HN 0.578 nan 8.270 nan 0.000 0.432 24 I N -0.210 120.261 120.570 -0.165 0.000 2.423 24 I HA -0.140 4.030 4.170 0.000 0.000 0.254 24 I C 2.181 178.157 176.117 -0.235 0.000 1.151 24 I CA 1.577 62.709 61.300 -0.279 0.000 1.421 24 I CB -0.334 37.348 38.000 -0.529 0.000 1.079 24 I HN 0.021 nan 8.210 nan 0.000 0.431 25 A N 0.708 123.449 122.820 -0.131 0.000 1.940 25 A HA -0.097 4.223 4.320 0.000 0.000 0.219 25 A C 2.361 179.900 177.584 -0.076 0.000 1.176 25 A CA 2.188 54.186 52.037 -0.066 0.000 0.631 25 A CB -1.239 17.771 19.000 0.015 0.000 0.814 25 A HN 0.397 nan 8.150 nan 0.000 0.446 26 V N -0.031 119.832 119.914 -0.086 0.000 2.307 26 V HA -0.229 3.891 4.120 0.000 0.000 0.245 26 V C 2.497 178.539 176.094 -0.087 0.000 1.045 26 V CA 2.265 64.515 62.300 -0.083 0.000 1.024 26 V CB -0.596 31.170 31.823 -0.096 0.000 0.651 26 V HN 0.671 nan 8.190 nan 0.000 0.449 27 K N -0.023 120.309 120.400 -0.112 0.000 2.152 27 K HA -0.207 4.113 4.320 0.000 0.000 0.206 27 K C 2.159 178.685 176.600 -0.124 0.000 1.048 27 K CA 1.483 57.698 56.287 -0.119 0.000 0.933 27 K CB -0.038 32.368 32.500 -0.157 0.000 0.721 27 K HN 0.396 nan 8.250 nan 0.000 0.447 28 K N -0.670 119.646 120.400 -0.140 0.000 2.137 28 K HA -0.061 4.260 4.320 0.000 0.000 0.202 28 K C 2.121 178.681 176.600 -0.067 0.000 1.052 28 K CA 1.567 57.785 56.287 -0.115 0.000 0.961 28 K CB 0.065 32.490 32.500 -0.125 0.000 0.741 28 K HN 0.278 nan 8.250 nan 0.000 0.452 29 T N -1.406 113.114 114.554 -0.057 0.000 3.043 29 T HA -0.090 4.260 4.350 0.000 0.000 0.263 29 T C 0.823 175.502 174.700 -0.035 0.000 1.094 29 T CA 0.540 62.618 62.100 -0.037 0.000 1.127 29 T CB 0.248 69.098 68.868 -0.030 0.000 0.905 29 T HN -0.073 nan 8.240 nan 0.000 0.490 30 Q N 1.441 121.216 119.800 -0.042 0.000 3.090 30 Q HA 0.382 4.722 4.340 0.000 0.000 0.241 30 Q C -2.460 173.516 176.000 -0.039 0.000 0.958 30 Q CA -2.097 53.685 55.803 -0.034 0.000 0.715 30 Q CB 2.024 30.745 28.738 -0.029 0.000 1.298 30 Q HN 0.146 nan 8.270 nan 0.000 0.468 31 P HA -0.002 nan 4.420 nan 0.000 0.241 31 P C -0.160 177.122 177.300 -0.031 0.000 1.191 31 P CA 0.210 63.284 63.100 -0.044 0.000 0.771 31 P CB 0.310 31.985 31.700 -0.042 0.000 0.929 32 D N 0.859 121.246 120.400 -0.022 0.000 2.398 32 D HA 0.169 4.809 4.640 0.000 0.000 0.250 32 D C 1.348 177.641 176.300 -0.012 0.000 1.287 32 D CA -0.073 53.918 54.000 -0.015 0.000 0.992 32 D CB 0.351 41.145 40.800 -0.010 0.000 1.071 32 D HN -0.046 nan 8.370 nan 0.000 0.514 33 A N 3.922 126.734 122.820 -0.013 0.000 2.076 33 A HA -0.242 4.078 4.320 0.000 0.000 0.220 33 A C 1.958 179.542 177.584 -0.000 0.000 1.160 33 A CA 1.541 53.573 52.037 -0.009 0.000 0.653 33 A CB -0.427 18.567 19.000 -0.011 0.000 0.801 33 A HN 0.701 nan 8.150 nan 0.000 0.455 34 Q N -0.054 119.745 119.800 -0.001 0.000 2.049 34 Q HA -0.117 4.224 4.340 0.000 0.000 0.198 34 Q C 2.072 178.076 176.000 0.007 0.000 0.971 34 Q CA 2.111 57.915 55.803 0.002 0.000 0.833 34 Q CB -0.287 28.451 28.738 0.000 0.000 0.896 34 Q HN 0.721 nan 8.270 nan 0.000 0.434 35 V N -1.115 118.802 119.914 0.006 0.000 2.515 35 V HA -0.145 3.975 4.120 0.000 0.000 0.250 35 V C 1.971 178.078 176.094 0.022 0.000 1.058 35 V CA 1.517 63.824 62.300 0.011 0.000 1.064 35 V CB -0.625 31.202 31.823 0.007 0.000 0.675 35 V HN 0.274 nan 8.190 nan 0.000 0.461 36 R N 0.245 120.757 120.500 0.021 0.000 2.193 36 R HA -0.090 4.250 4.340 0.000 0.000 0.229 36 R C 2.018 178.352 176.300 0.058 0.000 1.110 36 R CA 1.563 57.686 56.100 0.039 0.000 0.988 36 R CB -0.442 29.872 30.300 0.023 0.000 0.871 36 R HN 0.622 nan 8.270 nan 0.000 0.458 37 D N -0.304 120.116 120.400 0.034 0.000 2.162 37 D HA -0.057 4.583 4.640 0.000 0.000 0.203 37 D C 1.527 177.842 176.300 0.024 0.000 0.967 37 D CA 1.245 55.261 54.000 0.026 0.000 0.840 37 D CB 0.100 40.908 40.800 0.012 0.000 0.972 37 D HN 0.109 nan 8.370 nan 0.000 0.482 38 T N 1.217 115.786 114.554 0.024 0.000 2.867 38 T HA -0.008 4.342 4.350 0.000 0.000 0.268 38 T C 2.158 176.880 174.700 0.036 0.000 1.057 38 T CA 0.487 62.600 62.100 0.021 0.000 1.136 38 T CB 0.080 68.958 68.868 0.017 0.000 0.874 38 T HN 0.111 nan 8.240 nan 0.000 0.466 39 L N 0.387 121.648 121.223 0.062 0.000 2.162 39 L HA 0.117 4.457 4.340 0.000 0.000 0.205 39 L C 2.737 179.722 176.870 0.190 0.000 1.086 39 L CA 0.658 55.564 54.840 0.110 0.000 0.778 39 L CB -0.449 41.673 42.059 0.105 0.000 0.928 39 L HN 0.111 nan 8.230 nan 0.000 0.446 40 R N 1.718 122.325 120.500 0.178 0.000 2.112 40 R HA -0.201 4.139 4.340 0.000 0.000 0.242 40 R C 2.198 178.398 176.300 -0.166 0.000 1.137 40 R CA 2.085 58.217 56.100 0.054 0.000 0.944 40 R CB -0.884 29.433 30.300 0.029 0.000 0.857 40 R HN 0.269 nan 8.270 nan 0.000 0.435 41 A N -0.298 122.479 122.820 -0.072 0.000 2.084 41 A HA -0.120 4.200 4.320 0.000 0.000 0.221 41 A C 2.168 179.711 177.584 -0.068 0.000 1.161 41 A CA 1.869 53.859 52.037 -0.078 0.000 0.653 41 A CB -0.510 18.468 19.000 -0.036 0.000 0.802 41 A HN 0.241 nan 8.150 nan 0.000 0.457 42 V N -1.157 118.744 119.914 -0.022 0.000 2.326 42 V HA -0.179 3.941 4.120 0.000 0.000 0.237 42 V C 2.364 178.467 176.094 0.015 0.000 1.044 42 V CA 1.506 63.816 62.300 0.015 0.000 1.035 42 V CB -1.495 30.365 31.823 0.061 0.000 0.675 42 V HN 0.785 nan 8.190 nan 0.000 0.470 43 Y N 2.779 123.081 120.300 0.002 0.000 2.256 43 Y HA -0.259 4.291 4.550 0.000 0.000 0.288 43 Y C 2.393 178.296 175.900 0.005 0.000 1.155 43 Y CA 1.832 59.934 58.100 0.004 0.000 1.203 43 Y CB -1.021 37.442 38.460 0.005 0.000 0.980 43 Y HN 0.559 nan 8.280 nan 0.000 0.530 44 E N 2.258 122.030 120.200 -0.714 0.000 2.209 44 E HA -0.233 4.117 4.350 0.000 0.000 0.196 44 E C 1.324 177.805 176.600 -0.198 0.000 0.993 44 E CA 1.653 57.732 56.400 -0.535 0.000 0.819 44 E CB -0.433 28.967 29.700 -0.499 0.000 0.745 44 E HN 0.770 nan 8.360 nan 0.000 0.477 45 K N 0.386 120.709 120.400 -0.127 0.000 2.498 45 K HA 0.170 4.490 4.320 0.000 0.000 0.207 45 K C -0.392 176.198 176.600 -0.016 0.000 1.033 45 K CA -0.311 55.941 56.287 -0.058 0.000 1.138 45 K CB 0.445 32.913 32.500 -0.052 0.000 0.860 45 K HN -0.089 nan 8.250 nan 0.000 0.490 46 D N 0.785 121.190 120.400 0.008 0.000 2.481 46 D HA 0.292 4.933 4.640 0.000 0.000 0.246 46 D C 0.537 176.869 176.300 0.053 0.000 1.109 46 D CA -0.375 53.649 54.000 0.040 0.000 0.845 46 D CB 2.052 42.893 40.800 0.069 0.000 1.160 46 D HN 0.139 nan 8.370 nan 0.000 0.534 47 A N 4.461 127.303 122.820 0.038 0.000 1.877 47 A HA -0.189 4.131 4.320 0.000 0.000 0.216 47 A C 1.815 179.427 177.584 0.047 0.000 1.186 47 A CA 1.294 53.354 52.037 0.038 0.000 0.620 47 A CB -0.580 18.436 19.000 0.025 0.000 0.822 47 A HN 0.784 nan 8.150 nan 0.000 0.443 48 N N 0.054 118.780 118.700 0.043 0.000 2.036 48 N HA -0.194 4.546 4.740 0.000 0.000 0.195 48 N C 2.041 177.582 175.510 0.052 0.000 1.037 48 N CA 1.219 54.293 53.050 0.041 0.000 0.855 48 N CB -0.277 38.230 38.487 0.033 0.000 1.033 48 N HN 0.501 nan 8.380 nan 0.000 0.423 49 A N 1.438 124.301 122.820 0.072 0.000 1.908 49 A HA -0.137 4.184 4.320 0.000 0.000 0.218 49 A C 2.187 179.838 177.584 0.112 0.000 1.181 49 A CA 1.203 53.296 52.037 0.094 0.000 0.627 49 A CB -0.776 18.322 19.000 0.163 0.000 0.818 49 A HN 0.209 nan 8.150 nan 0.000 0.445 50 L N -0.769 120.534 121.223 0.134 0.000 2.093 50 L HA -0.144 4.196 4.340 0.000 0.000 0.208 50 L C 2.478 179.401 176.870 0.087 0.000 1.085 50 L CA 0.989 55.911 54.840 0.135 0.000 0.755 50 L CB -0.478 41.648 42.059 0.112 0.000 0.904 50 L HN 0.399 nan 8.230 nan 0.000 0.435 51 I N 0.076 120.685 120.570 0.066 0.000 2.142 51 I HA -0.289 3.882 4.170 0.000 0.000 0.240 51 I C 2.777 178.920 176.117 0.044 0.000 1.078 51 I CA 1.326 62.657 61.300 0.051 0.000 1.343 51 I CB -0.490 37.535 38.000 0.041 0.000 1.046 51 I HN 0.182 nan 8.210 nan 0.000 0.405 52 A N 0.206 123.047 122.820 0.036 0.000 2.019 52 A HA -0.128 4.193 4.320 0.000 0.000 0.219 52 A C 2.423 180.013 177.584 0.010 0.000 1.164 52 A CA 1.454 53.502 52.037 0.019 0.000 0.644 52 A CB -0.820 18.186 19.000 0.010 0.000 0.805 52 A HN 0.272 nan 8.150 nan 0.000 0.449 53 V N -0.708 119.217 119.914 0.018 0.000 2.270 53 V HA -0.198 3.923 4.120 0.000 0.000 0.245 53 V C 2.786 178.898 176.094 0.030 0.000 1.043 53 V CA 2.284 64.589 62.300 0.009 0.000 1.014 53 V CB -0.674 31.169 31.823 0.035 0.000 0.645 53 V HN 0.657 nan 8.190 nan 0.000 0.447 54 S N -0.376 115.355 115.700 0.053 0.000 2.419 54 S HA -0.183 4.287 4.470 0.000 0.000 0.235 54 S C 2.065 176.694 174.600 0.047 0.000 1.019 54 S CA 1.509 59.747 58.200 0.063 0.000 0.982 54 S CB -0.301 62.949 63.200 0.084 0.000 0.789 54 S HN 0.606 nan 8.310 nan 0.000 0.490 55 A N 0.771 123.613 122.820 0.037 0.000 1.877 55 A HA -0.022 4.298 4.320 0.000 0.000 0.216 55 A C 2.313 179.908 177.584 0.019 0.000 1.186 55 A CA 1.861 53.915 52.037 0.029 0.000 0.620 55 A CB -1.060 17.951 19.000 0.019 0.000 0.822 55 A HN 0.463 nan 8.150 nan 0.000 0.443 56 V N -0.147 119.777 119.914 0.016 0.000 2.343 56 V HA -0.220 3.900 4.120 0.000 0.000 0.247 56 V C 2.620 178.756 176.094 0.070 0.000 1.051 56 V CA 1.925 64.239 62.300 0.024 0.000 1.036 56 V CB -0.879 30.969 31.823 0.041 0.000 0.654 56 V HN 0.532 nan 8.190 nan 0.000 0.451 57 V N 0.523 120.461 119.914 0.040 0.000 2.427 57 V HA -0.139 3.981 4.120 0.000 0.000 0.248 57 V C 2.541 178.629 176.094 -0.009 0.000 1.051 57 V CA 2.074 64.361 62.300 -0.022 0.000 1.048 57 V CB -0.625 31.071 31.823 -0.212 0.000 0.666 57 V HN 0.425 nan 8.190 nan 0.000 0.456 58 A N 0.562 123.392 122.820 0.018 0.000 1.869 58 A HA -0.273 4.047 4.320 0.000 0.000 0.218 58 A C 2.398 180.058 177.584 0.126 0.000 1.203 58 A CA 3.310 55.406 52.037 0.099 0.000 0.638 58 A CB -1.634 17.421 19.000 0.092 0.000 0.831 58 A HN 0.618 nan 8.150 nan 0.000 0.450 59 T N -0.922 113.661 114.554 0.048 0.000 2.684 59 T HA -0.173 4.177 4.350 0.000 0.000 0.267 59 T C 1.881 176.577 174.700 -0.007 0.000 1.036 59 T CA 1.564 63.658 62.100 -0.011 0.000 1.148 59 T CB -0.548 68.257 68.868 -0.106 0.000 0.863 59 T HN 0.579 nan 8.240 nan 0.000 0.436 60 H N -0.192 118.901 119.070 0.038 0.000 2.321 60 H HA -0.018 4.539 4.556 0.000 0.000 0.300 60 H C 2.129 177.496 175.328 0.066 0.000 1.087 60 H CA 1.385 57.454 56.048 0.036 0.000 1.319 60 H CB -0.677 29.099 29.762 0.024 0.000 1.379 60 H HN 0.337 nan 8.280 nan 0.000 0.501 61 F N 1.972 121.962 119.950 0.068 0.000 2.202 61 F HA -0.205 4.322 4.527 0.000 0.000 0.301 61 F C 2.717 178.583 175.800 0.109 0.000 1.082 61 F CA 1.533 59.570 58.000 0.061 0.000 1.313 61 F CB -0.245 38.747 39.000 -0.013 0.000 1.024 61 F HN 0.112 nan 8.300 nan 0.000 0.495 62 Q N -0.491 119.343 119.800 0.057 0.000 2.084 62 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 62 Q C 1.968 177.904 176.000 -0.106 0.000 0.978 62 Q CA 2.354 58.146 55.803 -0.019 0.000 0.844 62 Q CB -0.182 28.589 28.738 0.056 0.000 0.898 62 Q HN 0.418 nan 8.270 nan 0.000 0.426 63 T N 1.530 116.045 114.554 -0.066 0.000 2.668 63 T HA -0.163 4.187 4.350 0.000 0.000 0.262 63 T C 1.808 176.406 174.700 -0.170 0.000 1.045 63 T CA 1.433 63.481 62.100 -0.087 0.000 1.152 63 T CB -0.443 68.418 68.868 -0.013 0.000 0.864 63 T HN 0.545 nan 8.240 nan 0.000 0.419 64 I N 1.169 121.659 120.570 -0.134 0.000 2.335 64 I HA -0.107 4.063 4.170 0.000 0.000 0.251 64 I C 2.499 178.351 176.117 -0.441 0.000 1.129 64 I CA 1.503 62.699 61.300 -0.174 0.000 1.402 64 I CB -0.373 37.635 38.000 0.014 0.000 1.069 64 I HN 0.186 nan 8.210 nan 0.000 0.424 65 A N 1.084 123.538 122.820 -0.611 0.000 1.902 65 A HA -0.045 4.275 4.320 0.000 0.000 0.217 65 A C 2.541 179.373 177.584 -1.253 0.000 1.181 65 A CA 1.756 53.228 52.037 -0.942 0.000 0.623 65 A CB -1.204 17.390 19.000 -0.676 0.000 0.818 65 A HN 0.630 nan 8.150 nan 0.000 0.443 66 A N -0.204 122.063 122.820 -0.922 0.000 1.930 66 A HA 0.225 4.545 4.320 0.000 0.000 0.217 66 A C 2.482 179.684 177.584 -0.637 0.000 1.175 66 A CA 1.827 53.339 52.037 -0.874 0.000 0.627 66 A CB -0.982 17.808 19.000 -0.351 0.000 0.815 66 A HN 1.063 nan 8.150 nan 0.000 0.443 67 A N 0.624 123.146 122.820 -0.497 0.000 1.917 67 A HA -0.224 4.096 4.320 0.000 0.000 0.219 67 A C 1.516 178.826 177.584 -0.457 0.000 1.182 67 A CA 1.967 53.779 52.037 -0.375 0.000 0.633 67 A CB -0.673 18.164 19.000 -0.271 0.000 0.819 67 A HN 0.629 nan 8.150 nan 0.000 0.448 68 N N -0.593 117.668 118.700 -0.732 0.000 2.276 68 N HA 0.223 4.963 4.740 0.000 0.000 0.212 68 N C -0.037 174.965 175.510 -0.847 0.000 1.127 68 N CA 0.575 53.107 53.050 -0.863 0.000 0.834 68 N CB 0.397 37.988 38.487 -1.494 0.000 1.014 68 N HN 0.407 nan 8.380 nan 0.000 0.491 69 D N -0.402 119.574 120.400 -0.707 0.000 2.955 69 D HA -0.310 4.330 4.640 0.000 0.000 0.226 69 D C -0.711 175.401 176.300 -0.314 0.000 1.178 69 D CA 0.880 54.608 54.000 -0.453 0.000 0.808 69 D CB -1.199 39.480 40.800 -0.203 0.000 1.099 69 D HN 0.460 nan 8.370 nan 0.000 0.421 70 Y N -4.993 115.021 120.300 -0.477 0.000 4.936 70 Y HA -0.289 4.261 4.550 0.000 0.000 0.260 70 Y C 1.113 177.086 175.900 0.122 0.000 0.928 70 Y CA 0.891 58.862 58.100 -0.214 0.000 1.869 70 Y CB -2.143 36.292 38.460 -0.043 0.000 1.344 70 Y HN 0.330 nan 8.280 nan 0.000 0.521 71 W N 0.000 121.340 121.300 0.067 0.000 0.000 71 W HA 0.000 4.660 4.660 0.000 0.000 0.000 71 W CA 0.000 57.381 57.345 0.061 0.000 0.000 71 W CB 0.000 29.503 29.460 0.071 0.000 0.000 71 W HN 0.000 nan 8.180 nan 0.000 0.000