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 1mrw_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 0.878 120.690 119.800 0.020 0.000 2.333 2 Q HA 0.699 5.039 4.340 -0.001 0.000 0.268 2 Q C -1.313 174.703 176.000 0.025 0.000 1.007 2 Q CA -0.559 55.256 55.803 0.020 0.000 0.810 2 Q CB 0.967 29.721 28.738 0.027 0.000 1.264 2 Q HN 0.382 nan 8.270 nan 0.000 0.452 3 I N 3.633 124.215 120.570 0.018 0.000 2.378 3 I HA 0.303 4.472 4.170 -0.001 0.000 0.291 3 I C 0.502 176.632 176.117 0.021 0.000 0.992 3 I CA -0.801 60.513 61.300 0.024 0.000 1.154 3 I CB 1.879 39.886 38.000 0.010 0.000 1.315 3 I HN 0.688 nan 8.210 nan 0.000 0.448 4 T N 3.523 118.107 114.554 0.051 0.000 2.816 4 T HA 0.457 4.807 4.350 -0.001 0.000 0.282 4 T C 0.442 175.135 174.700 -0.012 0.000 0.993 4 T CA -0.564 61.556 62.100 0.033 0.000 0.994 4 T CB 1.239 70.221 68.868 0.190 0.000 1.025 4 T HN 0.498 nan 8.240 nan 0.000 0.529 5 L N -0.174 120.962 121.223 -0.146 0.000 2.910 5 L HA 0.326 4.665 4.340 -0.001 0.000 0.252 5 L C 1.215 178.009 176.870 -0.126 0.000 1.195 5 L CA -0.579 54.179 54.840 -0.136 0.000 1.003 5 L CB -0.239 41.712 42.059 -0.180 0.000 1.328 5 L HN 0.767 nan 8.230 nan 0.000 0.540 6 W N 1.342 122.635 121.300 -0.012 0.000 2.350 6 W HA -0.095 4.564 4.660 -0.002 0.000 0.289 6 W C 1.111 177.622 176.519 -0.012 0.000 1.215 6 W CA 0.790 58.128 57.345 -0.012 0.000 1.236 6 W CB 0.207 29.662 29.460 -0.009 0.000 1.130 6 W HN 0.028 nan 8.180 nan 0.000 0.541 7 K N -0.798 119.723 120.400 0.200 0.000 2.466 7 K HA 0.363 4.682 4.320 -0.001 0.000 0.260 7 K C -0.365 176.270 176.600 0.058 0.000 1.011 7 K CA -1.192 55.163 56.287 0.113 0.000 0.871 7 K CB 1.631 34.193 32.500 0.104 0.000 1.404 7 K HN -0.366 nan 8.250 nan 0.000 0.450 8 R N 2.207 122.728 120.500 0.035 0.000 2.537 8 R HA 0.011 4.351 4.340 -0.001 0.000 0.281 8 R C -1.969 174.340 176.300 0.016 0.000 0.988 8 R CA -0.802 55.307 56.100 0.015 0.000 1.077 8 R CB -0.176 30.129 30.300 0.009 0.000 0.932 8 R HN 0.281 nan 8.270 nan 0.000 0.409 9 P HA 0.073 nan 4.420 nan 0.000 0.244 9 P C -0.688 176.612 177.300 0.001 0.000 1.769 9 P CA 0.189 63.291 63.100 0.004 0.000 1.102 9 P CB 0.145 31.841 31.700 -0.007 0.000 1.937 10 L N 3.230 124.457 121.223 0.006 0.000 2.312 10 L HA 0.541 4.881 4.340 -0.001 0.000 0.281 10 L C 0.841 177.713 176.870 0.004 0.000 1.070 10 L CA -0.850 53.991 54.840 0.003 0.000 0.805 10 L CB 1.611 43.673 42.059 0.004 0.000 1.174 10 L HN 0.126 nan 8.230 nan 0.000 0.434 11 V N -0.949 118.965 119.914 0.000 0.000 3.130 11 V HA 0.604 4.724 4.120 -0.001 0.000 0.310 11 V C -0.194 175.901 176.094 0.002 0.000 1.158 11 V CA -0.658 61.644 62.300 0.003 0.000 1.029 11 V CB 1.869 33.692 31.823 0.000 0.000 1.057 11 V HN 0.643 nan 8.190 nan 0.000 0.436 12 T N 3.888 118.445 114.554 0.006 0.000 2.889 12 T HA 0.748 5.097 4.350 -0.001 0.000 0.291 12 T C -0.073 174.631 174.700 0.006 0.000 0.995 12 T CA 0.092 62.195 62.100 0.005 0.000 1.092 12 T CB 0.744 69.616 68.868 0.006 0.000 0.954 12 T HN 1.022 nan 8.240 nan 0.000 0.506 13 I N -0.726 119.845 120.570 0.002 0.000 2.969 13 I HA 0.753 4.922 4.170 -0.001 0.000 0.307 13 I C -0.973 175.142 176.117 -0.002 0.000 1.149 13 I CA -1.312 59.989 61.300 0.002 0.000 1.008 13 I CB 2.460 40.459 38.000 -0.002 0.000 1.232 13 I HN 0.373 nan 8.210 nan 0.000 0.435 14 K N 4.896 125.296 120.400 -0.001 0.000 2.450 14 K HA 0.668 4.987 4.320 -0.001 0.000 0.257 14 K C -1.867 174.727 176.600 -0.011 0.000 0.953 14 K CA -0.633 55.651 56.287 -0.006 0.000 0.844 14 K CB 1.881 34.380 32.500 -0.002 0.000 1.103 14 K HN 0.804 nan 8.250 nan 0.000 0.429 15 I N 2.882 123.439 120.570 -0.021 0.000 2.569 15 I HA 0.367 4.536 4.170 -0.001 0.000 0.290 15 I C 0.338 176.428 176.117 -0.044 0.000 1.088 15 I CA 0.023 61.304 61.300 -0.032 0.000 1.047 15 I CB 1.693 39.669 38.000 -0.040 0.000 1.237 15 I HN 0.891 nan 8.210 nan 0.000 0.421 16 G N 4.721 113.493 108.800 -0.046 0.000 2.283 16 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.280 16 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.280 16 G C 1.022 175.899 174.900 -0.038 0.000 1.029 16 G CA 0.477 45.545 45.100 -0.053 0.000 0.840 16 G HN 2.047 nan 8.290 nan 0.000 0.505 17 G N -2.075 106.709 108.800 -0.026 0.000 2.168 17 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.263 17 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.263 17 G C 0.233 175.121 174.900 -0.021 0.000 0.977 17 G CA 1.242 46.330 45.100 -0.020 0.000 0.659 17 G HN 1.164 nan 8.290 nan 0.000 0.533 18 Q N -0.678 119.106 119.800 -0.026 0.000 2.309 18 Q HA 0.723 5.062 4.340 -0.001 0.000 0.264 18 Q C 0.100 176.088 176.000 -0.021 0.000 1.008 18 Q CA -0.788 55.000 55.803 -0.025 0.000 0.853 18 Q CB 1.953 30.671 28.738 -0.033 0.000 1.314 18 Q HN 0.309 nan 8.270 nan 0.000 0.448 19 L N 2.086 123.299 121.223 -0.016 0.000 2.334 19 L HA 0.537 4.876 4.340 -0.001 0.000 0.277 19 L C -0.324 176.538 176.870 -0.014 0.000 1.075 19 L CA -0.195 54.638 54.840 -0.012 0.000 0.804 19 L CB 0.963 43.017 42.059 -0.008 0.000 1.174 19 L HN 0.492 nan 8.230 nan 0.000 0.438 20 K N 1.565 121.957 120.400 -0.013 0.000 2.575 20 K HA 0.296 4.615 4.320 -0.001 0.000 0.279 20 K C -1.448 175.146 176.600 -0.010 0.000 0.969 20 K CA -0.828 55.451 56.287 -0.014 0.000 0.868 20 K CB 2.687 35.175 32.500 -0.020 0.000 1.457 20 K HN 0.477 nan 8.250 nan 0.000 0.426 21 E N 1.182 121.377 120.200 -0.009 0.000 2.216 21 E HA 0.650 5.000 4.350 -0.001 0.000 0.279 21 E C -1.504 175.090 176.600 -0.009 0.000 0.997 21 E CA -0.570 55.826 56.400 -0.007 0.000 0.817 21 E CB 1.375 31.072 29.700 -0.005 0.000 1.096 21 E HN 0.607 nan 8.360 nan 0.000 0.393 22 A N 3.729 126.544 122.820 -0.008 0.000 2.566 22 A HA 0.534 4.854 4.320 -0.001 0.000 0.292 22 A C -1.832 175.747 177.584 -0.009 0.000 1.112 22 A CA -0.797 51.234 52.037 -0.010 0.000 0.707 22 A CB 1.393 20.387 19.000 -0.011 0.000 1.302 22 A HN 0.559 nan 8.150 nan 0.000 0.409 23 L N 1.135 122.351 121.223 -0.012 0.000 2.282 23 L HA 0.575 4.915 4.340 -0.001 0.000 0.288 23 L C -0.847 176.014 176.870 -0.015 0.000 1.033 23 L CA -0.294 54.539 54.840 -0.012 0.000 0.807 23 L CB 0.833 42.884 42.059 -0.014 0.000 1.209 23 L HN 0.575 nan 8.230 nan 0.000 0.423 24 L N 5.063 126.276 121.223 -0.016 0.000 2.407 24 L HA 0.265 4.604 4.340 -0.001 0.000 0.282 24 L C -0.448 176.409 176.870 -0.022 0.000 1.110 24 L CA -0.019 54.809 54.840 -0.020 0.000 0.863 24 L CB 0.157 42.203 42.059 -0.023 0.000 1.207 24 L HN 0.593 nan 8.230 nan 0.000 0.454 25 D N 1.966 122.353 120.400 -0.021 0.000 2.461 25 D HA 0.109 4.748 4.640 -0.001 0.000 0.240 25 D C 1.203 177.490 176.300 -0.023 0.000 1.094 25 D CA -0.433 53.553 54.000 -0.024 0.000 0.868 25 D CB 1.453 42.239 40.800 -0.024 0.000 1.062 25 D HN 0.549 nan 8.370 nan 0.000 0.530 26 T N -0.150 114.390 114.554 -0.024 0.000 3.072 26 T HA 0.027 4.377 4.350 -0.001 0.000 0.266 26 T C 1.713 176.401 174.700 -0.021 0.000 1.127 26 T CA 0.683 62.771 62.100 -0.020 0.000 1.107 26 T CB 0.081 68.938 68.868 -0.018 0.000 0.910 26 T HN 0.305 nan 8.240 nan 0.000 0.513 27 G N 0.788 109.572 108.800 -0.027 0.000 2.777 27 G HA2 0.464 4.424 3.960 -0.001 0.000 0.211 27 G HA3 0.464 4.424 3.960 -0.001 0.000 0.211 27 G C 0.558 175.440 174.900 -0.029 0.000 1.149 27 G CA 0.045 45.128 45.100 -0.029 0.000 0.785 27 G HN 0.802 nan 8.290 nan 0.000 0.536 28 A N 0.702 123.506 122.820 -0.026 0.000 2.276 28 A HA 0.494 4.813 4.320 -0.001 0.000 0.300 28 A C 0.750 178.324 177.584 -0.016 0.000 1.235 28 A CA -0.412 51.609 52.037 -0.025 0.000 0.867 28 A CB 0.626 19.612 19.000 -0.024 0.000 1.137 28 A HN 0.075 nan 8.150 nan 0.000 0.527 29 D N 1.023 121.414 120.400 -0.015 0.000 2.183 29 D HA -0.043 4.596 4.640 -0.001 0.000 0.203 29 D C 0.042 176.343 176.300 0.001 0.000 0.969 29 D CA 1.403 55.400 54.000 -0.005 0.000 0.842 29 D CB 0.227 41.027 40.800 -0.001 0.000 0.957 29 D HN 0.622 nan 8.370 nan 0.000 0.484 30 D N -0.324 120.076 120.400 -0.000 0.000 2.392 30 D HA 0.262 4.902 4.640 -0.001 0.000 0.246 30 D C -0.253 176.050 176.300 0.004 0.000 1.013 30 D CA -0.290 53.715 54.000 0.008 0.000 0.993 30 D CB 1.435 42.244 40.800 0.016 0.000 1.219 30 D HN -0.267 nan 8.370 nan 0.000 0.538 31 T N 0.558 115.119 114.554 0.012 0.000 2.749 31 T HA 0.448 4.797 4.350 -0.001 0.000 0.287 31 T C -0.183 174.523 174.700 0.010 0.000 0.970 31 T CA -0.529 61.575 62.100 0.007 0.000 0.980 31 T CB 0.880 69.754 68.868 0.010 0.000 0.924 31 T HN 0.053 nan 8.240 nan 0.000 0.456 32 V N 5.353 125.268 119.914 0.000 0.000 2.531 32 V HA 0.551 4.671 4.120 -0.001 0.000 0.301 32 V C -0.552 175.536 176.094 -0.010 0.000 1.034 32 V CA -0.967 61.333 62.300 -0.000 0.000 0.865 32 V CB 1.595 33.415 31.823 -0.005 0.000 0.995 32 V HN 0.708 nan 8.190 nan 0.000 0.424 33 I N 3.202 123.763 120.570 -0.015 0.000 2.646 33 I HA 0.439 4.609 4.170 -0.001 0.000 0.299 33 I C 0.618 176.715 176.117 -0.034 0.000 1.036 33 I CA -0.700 60.583 61.300 -0.028 0.000 1.074 33 I CB 2.144 40.118 38.000 -0.043 0.000 1.258 33 I HN 0.896 nan 8.210 nan 0.000 0.430 34 E N 4.200 124.380 120.200 -0.034 0.000 2.442 34 E HA 0.030 4.379 4.350 -0.001 0.000 0.260 34 E C -0.554 176.016 176.600 -0.049 0.000 1.148 34 E CA -0.529 55.850 56.400 -0.035 0.000 0.976 34 E CB 0.542 30.224 29.700 -0.031 0.000 0.967 34 E HN 0.315 nan 8.360 nan 0.000 0.454 35 E N 1.282 121.452 120.200 -0.049 0.000 2.652 35 E HA -0.014 4.335 4.350 -0.001 0.000 0.255 35 E C 0.121 176.678 176.600 -0.072 0.000 0.952 35 E CA 0.873 57.235 56.400 -0.063 0.000 0.947 35 E CB 0.082 29.750 29.700 -0.053 0.000 0.912 35 E HN 0.519 nan 8.360 nan 0.000 0.489 36 M N -0.626 118.915 119.600 -0.099 0.000 2.790 36 M HA 0.315 4.794 4.480 -0.001 0.000 0.272 36 M C -0.739 175.472 176.300 -0.149 0.000 1.168 36 M CA -0.870 54.366 55.300 -0.108 0.000 0.829 36 M CB 1.871 34.405 32.600 -0.109 0.000 1.675 36 M HN 0.103 nan 8.290 nan 0.000 0.505 37 S N 1.364 116.988 115.700 -0.127 0.000 2.513 37 S HA 0.779 5.248 4.470 -0.001 0.000 0.276 37 S C -0.964 173.511 174.600 -0.209 0.000 1.254 37 S CA -0.526 57.594 58.200 -0.133 0.000 1.053 37 S CB 0.289 63.449 63.200 -0.066 0.000 0.958 37 S HN 0.608 nan 8.310 nan 0.000 0.491 38 L N 4.841 125.874 121.223 -0.318 0.000 2.388 38 L HA 0.548 4.887 4.340 -0.001 0.000 0.264 38 L C -2.281 174.507 176.870 -0.138 0.000 0.998 38 L CA -2.249 52.343 54.840 -0.413 0.000 0.817 38 L CB 2.383 43.836 42.059 -1.010 0.000 1.338 38 L HN 0.521 nan 8.230 nan 0.000 0.414 39 P HA 0.482 nan 4.420 nan 0.000 0.276 39 P C -0.098 177.350 177.300 0.247 0.000 1.252 39 P CA 0.156 63.321 63.100 0.108 0.000 0.802 39 P CB 0.904 32.639 31.700 0.058 0.000 1.035 40 G N -0.206 108.728 108.800 0.223 0.000 2.728 40 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.294 40 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.294 40 G C -0.716 174.339 174.900 0.259 0.000 1.342 40 G CA -0.603 44.629 45.100 0.220 0.000 0.866 40 G HN 0.756 nan 8.290 nan 0.000 0.534 41 R N -0.032 120.548 120.500 0.134 0.000 2.553 41 R HA 0.814 5.154 4.340 -0.001 0.000 0.263 41 R C 0.236 176.501 176.300 -0.059 0.000 1.066 41 R CA -0.249 55.858 56.100 0.011 0.000 1.135 41 R CB 0.539 30.787 30.300 -0.087 0.000 1.148 41 R HN 1.246 nan 8.270 nan 0.000 0.558 42 W N 1.031 122.132 121.300 -0.332 0.000 3.075 42 W HA 0.526 5.186 4.660 0.001 0.000 0.334 42 W C -1.594 174.764 176.519 -0.268 0.000 1.243 42 W CA -0.999 56.044 57.345 -0.503 0.000 1.170 42 W CB 0.488 29.300 29.460 -1.080 0.000 1.452 42 W HN 0.614 nan 8.180 nan 0.000 0.572 43 K N 0.586 121.015 120.400 0.047 0.000 2.469 43 K HA 0.665 4.984 4.320 -0.001 0.000 0.254 43 K C -3.071 173.674 176.600 0.242 0.000 0.939 43 K CA -1.873 54.403 56.287 -0.017 0.000 0.812 43 K CB 2.578 35.039 32.500 -0.065 0.000 1.301 43 K HN -0.084 nan 8.250 nan 0.000 0.433 44 P HA 0.163 nan 4.420 nan 0.000 0.272 44 P C -1.391 175.987 177.300 0.130 0.000 1.230 44 P CA -0.392 62.845 63.100 0.228 0.000 0.788 44 P CB 0.612 32.421 31.700 0.181 0.000 0.949 45 K N 1.286 121.757 120.400 0.120 0.000 2.562 45 K HA 0.498 4.817 4.320 -0.001 0.000 0.267 45 K C -1.510 175.155 176.600 0.107 0.000 0.938 45 K CA -0.616 55.730 56.287 0.098 0.000 0.840 45 K CB 1.156 33.712 32.500 0.093 0.000 1.390 45 K HN 0.277 nan 8.250 nan 0.000 0.428 46 M N 5.281 124.955 119.600 0.125 0.000 2.294 46 M HA 0.459 4.938 4.480 -0.001 0.000 0.335 46 M C -0.385 176.071 176.300 0.261 0.000 1.079 46 M CA -0.721 54.694 55.300 0.192 0.000 0.982 46 M CB 0.828 33.532 32.600 0.173 0.000 1.651 46 M HN 0.609 nan 8.290 nan 0.000 0.437 47 I N -0.265 120.440 120.570 0.226 0.000 2.689 47 I HA 1.049 5.218 4.170 -0.001 0.000 0.299 47 I C -0.206 175.776 176.117 -0.224 0.000 1.059 47 I CA -0.728 60.611 61.300 0.065 0.000 1.055 47 I CB 2.470 40.472 38.000 0.003 0.000 1.243 47 I HN 0.639 nan 8.210 nan 0.000 0.425 48 G N 1.965 110.314 108.800 -0.752 0.000 2.660 48 G HA2 0.822 4.782 3.960 -0.001 0.000 0.294 48 G HA3 0.822 4.782 3.960 -0.001 0.000 0.294 48 G C -0.924 173.556 174.900 -0.701 0.000 1.369 48 G CA -0.418 43.881 45.100 -1.335 0.000 0.912 48 G HN 1.135 nan 8.290 nan 0.000 0.479 49 G N -0.866 107.647 108.800 -0.478 0.000 2.726 49 G HA2 0.390 4.349 3.960 -0.001 0.000 0.198 49 G HA3 0.390 4.349 3.960 -0.001 0.000 0.198 49 G C 0.772 175.579 174.900 -0.156 0.000 1.195 49 G CA -0.167 44.783 45.100 -0.249 0.000 0.951 49 G HN 0.460 nan 8.290 nan 0.000 0.532 50 I N 1.571 122.083 120.570 -0.097 0.000 2.113 50 I HA -0.170 4.000 4.170 -0.001 0.000 0.242 50 I C 2.758 178.850 176.117 -0.042 0.000 1.057 50 I CA 2.520 63.786 61.300 -0.057 0.000 1.314 50 I CB -1.273 36.700 38.000 -0.044 0.000 1.022 50 I HN 0.562 nan 8.210 nan 0.000 0.408 51 G N -0.899 107.874 108.800 -0.045 0.000 2.985 51 G HA2 0.386 4.345 3.960 -0.001 0.000 0.209 51 G HA3 0.386 4.345 3.960 -0.001 0.000 0.209 51 G C 0.871 175.773 174.900 0.003 0.000 1.165 51 G CA 0.708 45.798 45.100 -0.017 0.000 0.776 51 G HN 0.770 nan 8.290 nan 0.000 0.541 52 G N -0.747 108.040 108.800 -0.022 0.000 2.384 52 G HA2 0.031 3.990 3.960 -0.001 0.000 0.200 52 G HA3 0.031 3.990 3.960 -0.001 0.000 0.200 52 G C -0.801 174.083 174.900 -0.027 0.000 1.205 52 G CA -0.828 44.316 45.100 0.073 0.000 1.116 52 G HN 0.243 nan 8.290 nan 0.000 0.547 53 F N 0.968 120.920 119.950 0.005 0.000 2.507 53 F HA 0.837 5.363 4.527 -0.001 0.000 0.327 53 F C 0.964 176.768 175.800 0.007 0.000 1.068 53 F CA -0.429 57.575 58.000 0.007 0.000 0.965 53 F CB 1.833 40.839 39.000 0.009 0.000 1.192 53 F HN 0.671 nan 8.300 nan 0.000 0.476 54 I N -0.728 119.950 120.570 0.180 0.000 2.828 54 I HA 0.569 4.739 4.170 -0.001 0.000 0.302 54 I C -1.200 174.986 176.117 0.115 0.000 1.101 54 I CA -1.122 60.244 61.300 0.110 0.000 1.031 54 I CB 2.306 40.336 38.000 0.049 0.000 1.231 54 I HN 0.489 nan 8.210 nan 0.000 0.427 55 K N 4.220 124.671 120.400 0.085 0.000 2.156 55 K HA 0.729 5.049 4.320 -0.001 0.000 0.271 55 K C -0.875 175.758 176.600 0.055 0.000 0.995 55 K CA -0.548 55.786 56.287 0.080 0.000 0.890 55 K CB 1.691 34.233 32.500 0.070 0.000 1.073 55 K HN 0.713 nan 8.250 nan 0.000 0.454 56 V N 0.386 120.337 119.914 0.062 0.000 3.167 56 V HA 0.633 4.753 4.120 -0.001 0.000 0.310 56 V C -1.153 174.972 176.094 0.052 0.000 1.207 56 V CA -1.295 61.029 62.300 0.039 0.000 1.059 56 V CB 1.788 33.639 31.823 0.047 0.000 1.079 56 V HN 0.800 nan 8.190 nan 0.000 0.446 57 R N 1.397 121.905 120.500 0.015 0.000 2.295 57 R HA 0.484 4.823 4.340 -0.001 0.000 0.324 57 R C -0.732 175.641 176.300 0.122 0.000 0.968 57 R CA -0.455 55.652 56.100 0.012 0.000 0.837 57 R CB 1.907 31.963 30.300 -0.407 0.000 1.133 57 R HN 0.905 nan 8.270 nan 0.000 0.450 58 Q N 3.482 123.361 119.800 0.133 0.000 2.294 58 Q HA 0.182 4.521 4.340 -0.001 0.000 0.257 58 Q C -1.422 174.624 176.000 0.077 0.000 0.955 58 Q CA -0.258 55.626 55.803 0.134 0.000 0.936 58 Q CB 0.660 29.459 28.738 0.102 0.000 1.188 58 Q HN 0.500 nan 8.270 nan 0.000 0.420 59 Y N 2.472 122.841 120.300 0.115 0.000 2.364 59 Y HA 0.342 4.891 4.550 -0.001 0.000 0.340 59 Y C -0.256 175.689 175.900 0.076 0.000 0.975 59 Y CA -0.812 57.358 58.100 0.116 0.000 1.089 59 Y CB 1.700 40.210 38.460 0.084 0.000 1.192 59 Y HN 0.631 nan 8.280 nan 0.000 0.454 60 D N 1.751 122.272 120.400 0.201 0.000 2.326 60 D HA 0.197 4.837 4.640 -0.001 0.000 0.251 60 D C -0.432 175.938 176.300 0.116 0.000 1.023 60 D CA -0.429 53.647 54.000 0.128 0.000 0.966 60 D CB 1.160 42.009 40.800 0.082 0.000 1.156 60 D HN 0.579 nan 8.370 nan 0.000 0.494 61 Q N -0.207 119.642 119.800 0.080 0.000 2.435 61 Q HA -0.174 4.166 4.340 -0.001 0.000 0.312 61 Q C -0.463 175.574 176.000 0.063 0.000 1.333 61 Q CA 0.405 56.245 55.803 0.063 0.000 0.883 61 Q CB -0.976 27.795 28.738 0.055 0.000 1.170 61 Q HN 0.340 nan 8.270 nan 0.000 0.443 62 I N 1.091 121.698 120.570 0.062 0.000 2.385 62 I HA 0.344 4.514 4.170 -0.001 0.000 0.294 62 I C 0.831 176.963 176.117 0.025 0.000 0.988 62 I CA -0.644 60.680 61.300 0.041 0.000 1.265 62 I CB 1.163 39.182 38.000 0.031 0.000 1.388 62 I HN 0.169 nan 8.210 nan 0.000 0.480 63 I N 6.682 127.261 120.570 0.015 0.000 2.365 63 I HA 0.317 4.486 4.170 -0.001 0.000 0.291 63 I C -0.461 175.659 176.117 0.006 0.000 1.004 63 I CA -0.420 60.888 61.300 0.013 0.000 1.311 63 I CB 1.093 39.100 38.000 0.013 0.000 1.401 63 I HN 0.294 nan 8.210 nan 0.000 0.491 64 I N 5.702 126.278 120.570 0.011 0.000 2.533 64 I HA 0.252 4.421 4.170 -0.001 0.000 0.290 64 I C -0.119 176.009 176.117 0.019 0.000 1.056 64 I CA -0.448 60.857 61.300 0.008 0.000 1.057 64 I CB 1.893 39.896 38.000 0.005 0.000 1.240 64 I HN 0.509 nan 8.210 nan 0.000 0.423 65 E N 6.687 126.898 120.200 0.018 0.000 2.146 65 E HA 0.584 4.934 4.350 -0.001 0.000 0.282 65 E C -1.284 175.338 176.600 0.035 0.000 0.989 65 E CA -0.385 56.033 56.400 0.031 0.000 0.799 65 E CB 0.895 30.607 29.700 0.021 0.000 1.088 65 E HN 0.516 nan 8.360 nan 0.000 0.397 66 I N 4.502 125.107 120.570 0.058 0.000 2.410 66 I HA 0.166 4.335 4.170 -0.001 0.000 0.286 66 I C -0.032 176.141 176.117 0.092 0.000 1.009 66 I CA -0.964 60.365 61.300 0.049 0.000 1.111 66 I CB 1.444 39.456 38.000 0.019 0.000 1.262 66 I HN 0.732 nan 8.210 nan 0.000 0.443 67 C N 5.503 124.848 119.300 0.074 0.000 3.989 67 C HA -0.177 4.283 4.460 -0.001 0.000 0.297 67 C C 1.662 176.767 174.990 0.192 0.000 1.435 67 C CA 0.909 59.990 59.018 0.105 0.000 2.040 67 C CB -2.525 25.264 27.740 0.081 0.000 1.308 67 C HN 1.310 nan 8.230 nan 0.000 0.704 68 G N -1.417 107.456 108.800 0.122 0.000 2.253 68 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.251 68 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.251 68 G C -0.283 174.619 174.900 0.002 0.000 0.998 68 G CA 0.592 45.724 45.100 0.053 0.000 0.621 68 G HN 0.823 nan 8.290 nan 0.000 0.524 69 H N 1.126 120.198 119.070 0.002 0.000 2.517 69 H HA 0.612 5.168 4.556 -0.001 0.000 0.317 69 H C 0.335 175.664 175.328 0.002 0.000 1.080 69 H CA -0.139 55.910 56.048 0.003 0.000 1.301 69 H CB 1.001 30.765 29.762 0.003 0.000 1.425 69 H HN 0.248 nan 8.280 nan 0.000 0.471 70 K N 2.053 122.506 120.400 0.088 0.000 2.201 70 K HA 0.700 5.020 4.320 -0.001 0.000 0.278 70 K C -0.588 176.049 176.600 0.061 0.000 1.027 70 K CA -0.671 55.649 56.287 0.056 0.000 0.909 70 K CB 1.473 33.988 32.500 0.025 0.000 1.062 70 K HN 0.652 nan 8.250 nan 0.000 0.465 71 A N 3.264 126.113 122.820 0.048 0.000 2.435 71 A HA 0.706 5.025 4.320 -0.001 0.000 0.304 71 A C -1.193 176.409 177.584 0.029 0.000 1.064 71 A CA -0.808 51.252 52.037 0.039 0.000 0.727 71 A CB 0.713 19.735 19.000 0.036 0.000 1.284 71 A HN 0.560 nan 8.150 nan 0.000 0.415 72 I N 0.822 121.409 120.570 0.028 0.000 2.509 72 I HA 0.828 4.998 4.170 -0.001 0.000 0.293 72 I C 0.658 176.793 176.117 0.030 0.000 1.020 72 I CA 0.148 61.465 61.300 0.028 0.000 1.088 72 I CB 1.985 40.001 38.000 0.027 0.000 1.267 72 I HN 1.088 nan 8.210 nan 0.000 0.430 73 G N 2.466 111.286 108.800 0.035 0.000 2.321 73 G HA2 0.374 4.333 3.960 -0.001 0.000 0.296 73 G HA3 0.374 4.333 3.960 -0.001 0.000 0.296 73 G C -1.370 173.561 174.900 0.052 0.000 1.287 73 G CA -0.705 44.418 45.100 0.039 0.000 0.846 73 G HN 0.418 nan 8.290 nan 0.000 0.508 74 T N 0.276 114.863 114.554 0.055 0.000 2.884 74 T HA 0.514 4.863 4.350 -0.001 0.000 0.298 74 T C -0.141 174.603 174.700 0.074 0.000 0.998 74 T CA 0.047 62.192 62.100 0.076 0.000 1.124 74 T CB 1.261 70.171 68.868 0.069 0.000 0.931 74 T HN 0.614 nan 8.240 nan 0.000 0.531 75 V N 5.042 125.018 119.914 0.103 0.000 2.588 75 V HA 0.436 4.555 4.120 -0.001 0.000 0.304 75 V C -0.241 175.931 176.094 0.130 0.000 1.042 75 V CA -0.899 61.450 62.300 0.081 0.000 0.877 75 V CB 1.702 33.548 31.823 0.037 0.000 0.996 75 V HN 0.710 nan 8.190 nan 0.000 0.425 76 L N 4.945 126.223 121.223 0.090 0.000 2.307 76 L HA 0.694 5.033 4.340 -0.001 0.000 0.282 76 L C -0.662 176.249 176.870 0.068 0.000 1.051 76 L CA -0.792 54.110 54.840 0.103 0.000 0.804 76 L CB 1.791 43.891 42.059 0.068 0.000 1.197 76 L HN 0.332 nan 8.230 nan 0.000 0.431 77 V N 2.037 122.000 119.914 0.082 0.000 2.444 77 V HA 0.917 5.037 4.120 -0.001 0.000 0.294 77 V C 0.344 176.432 176.094 -0.010 0.000 1.022 77 V CA -0.225 62.083 62.300 0.013 0.000 0.850 77 V CB 1.269 33.080 31.823 -0.019 0.000 0.992 77 V HN 1.020 nan 8.190 nan 0.000 0.426 78 G N 4.913 113.701 108.800 -0.021 0.000 2.427 78 G HA2 0.465 4.424 3.960 -0.001 0.000 0.306 78 G HA3 0.465 4.424 3.960 -0.001 0.000 0.306 78 G C -3.028 171.861 174.900 -0.019 0.000 1.280 78 G CA -0.477 44.610 45.100 -0.022 0.000 0.837 78 G HN 0.387 nan 8.290 nan 0.000 0.482 79 P HA 0.166 nan 4.420 nan 0.000 0.228 79 P C 0.237 177.532 177.300 -0.008 0.000 1.748 79 P CA 0.357 63.451 63.100 -0.009 0.000 0.909 79 P CB -0.268 31.431 31.700 -0.003 0.000 1.882 80 T N 1.338 115.885 114.554 -0.012 0.000 2.897 80 T HA 0.265 4.615 4.350 -0.001 0.000 0.294 80 T C -1.305 173.387 174.700 -0.015 0.000 1.004 80 T CA -1.544 60.547 62.100 -0.014 0.000 1.106 80 T CB 0.596 69.455 68.868 -0.016 0.000 0.949 80 T HN -0.001 nan 8.240 nan 0.000 0.520 81 P HA 0.144 nan 4.420 nan 0.000 0.223 81 P C -0.600 176.692 177.300 -0.014 0.000 1.151 81 P CA 0.376 63.468 63.100 -0.013 0.000 0.787 81 P CB 0.298 31.990 31.700 -0.013 0.000 0.788 82 V N -0.465 119.440 119.914 -0.016 0.000 2.932 82 V HA 0.213 4.333 4.120 -0.001 0.000 0.307 82 V C -0.620 175.464 176.094 -0.017 0.000 1.147 82 V CA -1.130 61.161 62.300 -0.015 0.000 0.951 82 V CB 2.190 34.004 31.823 -0.015 0.000 1.031 82 V HN -0.153 nan 8.190 nan 0.000 0.426 83 N N 3.356 122.046 118.700 -0.016 0.000 2.468 83 N HA 0.427 5.166 4.740 -0.001 0.000 0.265 83 N C -0.756 174.745 175.510 -0.016 0.000 1.199 83 N CA 0.237 53.276 53.050 -0.017 0.000 0.928 83 N CB 1.057 39.533 38.487 -0.018 0.000 1.059 83 N HN 0.544 nan 8.380 nan 0.000 0.467 84 I N 3.086 123.647 120.570 -0.016 0.000 2.406 84 I HA 0.281 4.450 4.170 -0.001 0.000 0.290 84 I C -0.235 175.875 176.117 -0.013 0.000 0.999 84 I CA -0.749 60.541 61.300 -0.016 0.000 1.124 84 I CB 1.660 39.649 38.000 -0.018 0.000 1.289 84 I HN 0.155 nan 8.210 nan 0.000 0.441 85 I N 5.681 126.243 120.570 -0.013 0.000 2.291 85 I HA 0.326 4.496 4.170 -0.001 0.000 0.290 85 I C 0.888 176.997 176.117 -0.012 0.000 1.050 85 I CA 0.067 61.360 61.300 -0.011 0.000 1.245 85 I CB 0.526 38.518 38.000 -0.013 0.000 1.405 85 I HN 0.612 nan 8.210 nan 0.000 0.478 86 G N 5.806 114.601 108.800 -0.008 0.000 2.543 86 G HA2 0.334 4.293 3.960 -0.001 0.000 0.290 86 G HA3 0.334 4.293 3.960 -0.001 0.000 0.290 86 G C 0.950 175.846 174.900 -0.006 0.000 1.310 86 G CA -0.490 44.605 45.100 -0.008 0.000 1.025 86 G HN 0.566 nan 8.290 nan 0.000 0.502 87 R N 0.161 120.657 120.500 -0.005 0.000 2.127 87 R HA -0.141 4.198 4.340 -0.001 0.000 0.238 87 R C 2.417 178.717 176.300 0.001 0.000 1.134 87 R CA 1.472 57.570 56.100 -0.003 0.000 0.975 87 R CB -0.225 30.074 30.300 -0.002 0.000 0.865 87 R HN 0.718 nan 8.270 nan 0.000 0.447 88 N N 1.201 119.905 118.700 0.005 0.000 2.205 88 N HA -0.199 4.541 4.740 -0.001 0.000 0.186 88 N C 1.521 177.037 175.510 0.010 0.000 1.015 88 N CA 1.478 54.535 53.050 0.011 0.000 0.862 88 N CB -0.220 38.277 38.487 0.017 0.000 0.986 88 N HN 0.311 nan 8.380 nan 0.000 0.429 89 L N -0.305 120.922 121.223 0.006 0.000 2.425 89 L HA 0.226 4.566 4.340 -0.001 0.000 0.215 89 L C 2.388 179.256 176.870 -0.004 0.000 1.065 89 L CA -0.010 54.834 54.840 0.006 0.000 0.842 89 L CB -0.106 41.957 42.059 0.006 0.000 1.033 89 L HN -0.019 nan 8.230 nan 0.000 0.474 90 L N 0.241 121.458 121.223 -0.011 0.000 2.083 90 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 90 L C 2.813 179.670 176.870 -0.021 0.000 1.083 90 L CA 1.942 56.768 54.840 -0.023 0.000 0.752 90 L CB -0.964 41.082 42.059 -0.021 0.000 0.899 90 L HN 0.448 nan 8.230 nan 0.000 0.433 91 T N -3.630 110.919 114.554 -0.008 0.000 2.746 91 T HA -0.197 4.153 4.350 -0.001 0.000 0.267 91 T C 1.828 176.529 174.700 0.001 0.000 1.039 91 T CA 0.748 62.846 62.100 -0.003 0.000 1.142 91 T CB -0.257 68.613 68.868 0.003 0.000 0.866 91 T HN 0.238 nan 8.240 nan 0.000 0.444 92 Q N 1.500 121.304 119.800 0.007 0.000 2.226 92 Q HA 0.054 4.394 4.340 -0.001 0.000 0.204 92 Q C 2.364 178.382 176.000 0.029 0.000 0.975 92 Q CA 1.147 56.962 55.803 0.020 0.000 0.866 92 Q CB -0.566 28.186 28.738 0.024 0.000 0.915 92 Q HN 0.913 nan 8.270 nan 0.000 0.440 93 I N -4.266 116.303 120.570 -0.002 0.000 3.875 93 I HA 0.388 4.557 4.170 -0.001 0.000 0.329 93 I C 0.798 176.877 176.117 -0.064 0.000 1.295 93 I CA 0.435 61.714 61.300 -0.036 0.000 1.129 93 I CB -0.113 37.780 38.000 -0.178 0.000 1.008 93 I HN 0.093 nan 8.210 nan 0.000 0.413 94 G N 1.634 110.421 108.800 -0.022 0.000 2.176 94 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.252 94 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.252 94 G C 0.220 175.097 174.900 -0.038 0.000 1.024 94 G CA 0.142 45.233 45.100 -0.015 0.000 0.755 94 G HN 0.628 nan 8.290 nan 0.000 0.507 95 C N 1.936 121.205 119.300 -0.052 0.000 2.514 95 C HA 0.819 5.278 4.460 -0.001 0.000 0.392 95 C C 1.144 176.121 174.990 -0.023 0.000 1.294 95 C CA 0.763 59.752 59.018 -0.049 0.000 1.957 95 C CB -0.329 27.376 27.740 -0.059 0.000 2.541 95 C HN 1.126 nan 8.230 nan 0.000 0.569 96 T N 4.536 119.082 114.554 -0.014 0.000 2.901 96 T HA 0.607 4.957 4.350 -0.001 0.000 0.293 96 T C -0.884 173.825 174.700 0.015 0.000 1.084 96 T CA -0.823 61.278 62.100 0.001 0.000 1.008 96 T CB 0.998 69.866 68.868 0.000 0.000 1.170 96 T HN 0.615 nan 8.240 nan 0.000 0.509 97 L N 1.906 123.152 121.223 0.038 0.000 2.289 97 L HA 0.583 4.923 4.340 -0.001 0.000 0.285 97 L C -0.560 176.379 176.870 0.115 0.000 1.049 97 L CA -0.795 54.092 54.840 0.079 0.000 0.804 97 L CB 1.082 43.204 42.059 0.105 0.000 1.195 97 L HN 0.730 nan 8.230 nan 0.000 0.428 98 N N 3.366 122.151 118.700 0.141 0.000 2.310 98 N HA 0.756 5.496 4.740 -0.001 0.000 0.292 98 N C -1.153 174.502 175.510 0.243 0.000 1.049 98 N CA -0.481 52.637 53.050 0.113 0.000 0.849 98 N CB 2.118 40.625 38.487 0.032 0.000 1.532 98 N HN 0.409 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.934 119.950 -0.027 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 99 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574