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 2dwl_1_D DATA FIRST_RESID 2 DATA SEQUENCE PVAHVALPVP LPRTFDYLLP EGMTVKAGCR VRVPFGKQQE RIGIVVSVSD DATA SEQUENCE ASELPLNELK AVVEVLDSEP VFTHSVWRLL LWAADYYHHP IGDVLFHALP DATA SEQUENCE ILL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.274 177.300 -0.044 0.000 1.155 2 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 2 P CB 0.000 31.688 31.700 -0.021 0.000 0.726 3 V N -1.047 118.827 119.914 -0.067 0.000 2.513 3 V HA 0.960 5.084 4.120 0.008 0.000 0.299 3 V C 0.302 176.209 176.094 -0.312 0.000 1.035 3 V CA -0.956 61.285 62.300 -0.099 0.000 0.889 3 V CB 1.988 33.826 31.823 0.024 0.000 0.988 3 V HN 0.504 nan 8.190 nan 0.000 0.440 4 A N 3.581 126.260 122.820 -0.234 0.000 2.249 4 A HA 0.636 4.961 4.320 0.008 0.000 0.314 4 A C -0.206 177.261 177.584 -0.195 0.000 1.290 4 A CA -0.568 51.302 52.037 -0.278 0.000 0.893 4 A CB -0.043 18.884 19.000 -0.121 0.000 1.165 4 A HN 0.935 nan 8.150 nan 0.000 0.530 5 H N 2.712 121.788 119.070 0.011 0.000 2.911 5 H HA 0.291 4.852 4.556 0.008 0.000 0.273 5 H C -0.288 175.049 175.328 0.014 0.000 1.157 5 H CA -0.204 55.853 56.048 0.016 0.000 1.402 5 H CB 0.027 29.801 29.762 0.020 0.000 1.463 5 H HN 0.278 nan 8.280 nan 0.000 0.475 6 V N 2.336 122.313 119.914 0.105 0.000 2.481 6 V HA 0.477 4.602 4.120 0.008 0.000 0.286 6 V C 0.755 176.883 176.094 0.056 0.000 1.042 6 V CA -0.957 61.379 62.300 0.059 0.000 0.928 6 V CB 1.417 33.260 31.823 0.033 0.000 0.986 6 V HN 0.850 nan 8.190 nan 0.000 0.462 7 A N 5.934 128.779 122.820 0.042 0.000 2.301 7 A HA 0.869 5.193 4.320 0.008 0.000 0.312 7 A C -0.769 176.827 177.584 0.020 0.000 1.182 7 A CA -0.400 51.657 52.037 0.033 0.000 0.826 7 A CB 0.418 19.436 19.000 0.030 0.000 1.134 7 A HN 0.778 nan 8.150 nan 0.000 0.501 8 L N 3.243 124.475 121.223 0.015 0.000 2.370 8 L HA 0.505 4.850 4.340 0.008 0.000 0.266 8 L C -1.763 175.108 176.870 0.001 0.000 1.002 8 L CA -1.565 53.278 54.840 0.005 0.000 0.818 8 L CB 2.604 44.663 42.059 0.001 0.000 1.325 8 L HN 0.592 nan 8.230 nan 0.000 0.418 9 P HA 0.031 nan 4.420 nan 0.000 0.246 9 P C 0.100 177.395 177.300 -0.007 0.000 1.686 9 P CA -0.008 63.091 63.100 -0.002 0.000 0.867 9 P CB 0.105 31.803 31.700 -0.003 0.000 1.733 10 V N 1.641 121.548 119.914 -0.013 0.000 2.953 10 V HA -0.013 4.111 4.120 0.008 0.000 0.304 10 V C -1.817 174.261 176.094 -0.026 0.000 1.138 10 V CA -0.625 61.660 62.300 -0.024 0.000 1.266 10 V CB -0.675 31.125 31.823 -0.038 0.000 0.923 10 V HN 0.202 nan 8.190 nan 0.000 0.505 11 P HA 0.040 nan 4.420 nan 0.000 0.270 11 P C 0.633 177.907 177.300 -0.044 0.000 1.221 11 P CA -0.260 62.820 63.100 -0.034 0.000 0.788 11 P CB 0.263 31.944 31.700 -0.032 0.000 0.904 12 L N 2.933 124.125 121.223 -0.052 0.000 2.270 12 L HA -0.167 4.177 4.340 0.008 0.000 0.250 12 L C -1.482 175.348 176.870 -0.068 0.000 1.104 12 L CA 2.327 57.123 54.840 -0.074 0.000 0.833 12 L CB -2.653 39.359 42.059 -0.079 0.000 0.963 12 L HN 0.461 nan 8.230 nan 0.000 0.432 13 P HA 0.265 nan 4.420 nan 0.000 0.295 13 P C -1.162 176.104 177.300 -0.056 0.000 1.354 13 P CA -0.179 62.891 63.100 -0.050 0.000 0.814 13 P CB 0.542 32.219 31.700 -0.038 0.000 0.935 14 R N 1.787 122.243 120.500 -0.073 0.000 2.343 14 R HA 0.410 4.755 4.340 0.008 0.000 0.326 14 R C 0.426 176.611 176.300 -0.192 0.000 1.055 14 R CA 0.170 56.181 56.100 -0.148 0.000 0.961 14 R CB 0.228 30.431 30.300 -0.162 0.000 0.978 14 R HN 0.368 nan 8.270 nan 0.000 0.443 15 T N 2.729 117.151 114.554 -0.219 0.000 2.916 15 T HA 0.546 4.901 4.350 0.008 0.000 0.292 15 T C -1.190 173.344 174.700 -0.277 0.000 1.055 15 T CA -0.655 61.361 62.100 -0.140 0.000 1.009 15 T CB 0.707 69.598 68.868 0.039 0.000 1.118 15 T HN 0.276 nan 8.240 nan 0.000 0.497 16 F N 2.594 122.586 119.950 0.070 0.000 2.404 16 F HA 0.401 4.932 4.527 0.007 0.000 0.354 16 F C 0.467 176.203 175.800 -0.107 0.000 1.122 16 F CA -1.036 56.946 58.000 -0.030 0.000 1.080 16 F CB 0.884 39.879 39.000 -0.009 0.000 1.131 16 F HN 0.369 nan 8.300 nan 0.000 0.471 17 D N 2.943 123.326 120.400 -0.028 0.000 2.304 17 D HA 0.225 4.869 4.640 0.008 0.000 0.250 17 D C -0.892 175.290 176.300 -0.196 0.000 1.107 17 D CA 0.273 54.255 54.000 -0.030 0.000 0.885 17 D CB 0.662 41.457 40.800 -0.010 0.000 1.192 17 D HN 0.399 nan 8.370 nan 0.000 0.436 18 Y N 0.233 120.604 120.300 0.118 0.000 2.492 18 Y HA 0.319 4.873 4.550 0.008 0.000 0.346 18 Y C 0.035 175.978 175.900 0.071 0.000 0.997 18 Y CA -1.107 57.051 58.100 0.096 0.000 1.025 18 Y CB 1.938 40.458 38.460 0.099 0.000 1.263 18 Y HN 0.192 nan 8.280 nan 0.000 0.454 19 L N 3.646 125.003 121.223 0.223 0.000 2.371 19 L HA 0.364 4.708 4.340 0.008 0.000 0.272 19 L C -1.156 175.785 176.870 0.118 0.000 1.124 19 L CA -0.826 54.095 54.840 0.135 0.000 0.816 19 L CB 0.541 42.659 42.059 0.097 0.000 1.129 19 L HN 0.521 nan 8.230 nan 0.000 0.448 20 L N 6.911 128.186 121.223 0.085 0.000 2.259 20 L HA 0.466 4.810 4.340 0.008 0.000 0.288 20 L C -1.971 174.926 176.870 0.046 0.000 1.051 20 L CA -1.706 53.171 54.840 0.062 0.000 0.824 20 L CB 0.520 42.612 42.059 0.054 0.000 1.206 20 L HN 0.460 nan 8.230 nan 0.000 0.429 21 P HA -0.006 nan 4.420 nan 0.000 0.269 21 P C -0.498 176.816 177.300 0.023 0.000 1.217 21 P CA -0.282 62.836 63.100 0.030 0.000 0.783 21 P CB 0.450 32.164 31.700 0.024 0.000 0.898 22 E N 0.670 120.882 120.200 0.020 0.000 2.480 22 E HA 0.171 4.526 4.350 0.008 0.000 0.258 22 E C 1.189 177.797 176.600 0.013 0.000 0.984 22 E CA 1.177 57.587 56.400 0.016 0.000 0.930 22 E CB -0.524 29.184 29.700 0.014 0.000 0.936 22 E HN 0.708 nan 8.360 nan 0.000 0.466 23 G N 3.796 112.603 108.800 0.011 0.000 2.205 23 G HA2 -0.336 3.628 3.960 0.008 0.000 0.261 23 G HA3 -0.336 3.628 3.960 0.008 0.000 0.261 23 G C 0.245 175.150 174.900 0.007 0.000 0.980 23 G CA 0.330 45.434 45.100 0.008 0.000 0.632 23 G HN 0.544 nan 8.290 nan 0.000 0.533 24 M N 1.745 121.351 119.600 0.010 0.000 2.144 24 M HA 0.600 5.084 4.480 0.008 0.000 0.356 24 M C -0.280 176.027 176.300 0.011 0.000 1.217 24 M CA 0.096 55.401 55.300 0.009 0.000 1.087 24 M CB 1.359 33.966 32.600 0.011 0.000 1.609 24 M HN 0.171 nan 8.290 nan 0.000 0.467 25 T N 4.850 119.408 114.554 0.006 0.000 2.912 25 T HA 0.746 5.101 4.350 0.008 0.000 0.299 25 T C -1.417 173.283 174.700 0.001 0.000 1.052 25 T CA -0.586 61.518 62.100 0.006 0.000 0.996 25 T CB 1.252 70.122 68.868 0.004 0.000 1.070 25 T HN 0.691 nan 8.240 nan 0.000 0.465 26 V N 1.707 121.623 119.914 0.004 0.000 3.114 26 V HA 0.809 4.933 4.120 0.008 0.000 0.308 26 V C -1.038 175.050 176.094 -0.010 0.000 1.168 26 V CA -1.123 61.174 62.300 -0.005 0.000 1.015 26 V CB 2.032 33.857 31.823 0.002 0.000 1.050 26 V HN 1.006 nan 8.190 nan 0.000 0.433 27 K N 1.897 122.277 120.400 -0.032 0.000 2.221 27 K HA 0.858 5.183 4.320 0.008 0.000 0.243 27 K C 0.079 176.621 176.600 -0.095 0.000 0.968 27 K CA -0.267 55.988 56.287 -0.053 0.000 0.846 27 K CB 2.093 34.554 32.500 -0.065 0.000 1.141 27 K HN 1.445 nan 8.250 nan 0.000 0.434 28 A N 0.954 123.698 122.820 -0.126 0.000 2.546 28 A HA 0.379 4.703 4.320 0.008 0.000 0.243 28 A C 0.982 178.256 177.584 -0.517 0.000 1.063 28 A CA 1.077 52.975 52.037 -0.231 0.000 0.757 28 A CB -0.772 18.116 19.000 -0.186 0.000 0.991 28 A HN 1.107 nan 8.150 nan 0.000 0.503 29 G N 0.551 108.979 108.800 -0.619 0.000 2.176 29 G HA2 -0.182 3.782 3.960 0.008 0.000 0.232 29 G HA3 -0.182 3.782 3.960 0.008 0.000 0.232 29 G C 0.151 174.951 174.900 -0.167 0.000 0.986 29 G CA 0.013 44.721 45.100 -0.653 0.000 0.643 29 G HN 1.128 nan 8.290 nan 0.000 0.522 30 C N 0.744 119.979 119.300 -0.108 0.000 2.391 30 C HA 0.802 5.266 4.460 0.008 0.000 0.339 30 C C 0.939 175.936 174.990 0.013 0.000 1.205 30 C CA -0.983 58.006 59.018 -0.047 0.000 1.937 30 C CB 1.096 28.805 27.740 -0.053 0.000 2.341 30 C HN 0.556 nan 8.230 nan 0.000 0.516 31 R N 1.028 121.537 120.500 0.014 0.000 2.531 31 R HA 0.667 5.011 4.340 0.008 0.000 0.273 31 R C -0.422 175.898 176.300 0.034 0.000 1.070 31 R CA -0.209 55.925 56.100 0.057 0.000 1.112 31 R CB 0.777 31.109 30.300 0.053 0.000 1.049 31 R HN 0.697 nan 8.270 nan 0.000 0.508 32 V N -1.385 118.553 119.914 0.039 0.000 3.087 32 V HA 0.556 4.681 4.120 0.008 0.000 0.306 32 V C -0.791 175.272 176.094 -0.051 0.000 1.187 32 V CA -1.234 61.056 62.300 -0.015 0.000 0.999 32 V CB 2.241 34.045 31.823 -0.032 0.000 1.049 32 V HN 0.678 nan 8.190 nan 0.000 0.431 33 R N 1.397 121.849 120.500 -0.080 0.000 2.312 33 R HA 0.858 5.203 4.340 0.008 0.000 0.311 33 R C -0.652 175.536 176.300 -0.188 0.000 1.004 33 R CA -0.276 55.762 56.100 -0.103 0.000 0.902 33 R CB 1.808 32.066 30.300 -0.069 0.000 1.073 33 R HN 1.077 nan 8.270 nan 0.000 0.457 34 V N 1.017 120.785 119.914 -0.243 0.000 3.159 34 V HA 0.658 4.782 4.120 0.008 0.000 0.308 34 V C -2.800 173.207 176.094 -0.144 0.000 1.190 34 V CA -2.873 59.180 62.300 -0.412 0.000 1.037 34 V CB 2.160 33.269 31.823 -1.191 0.000 1.060 34 V HN 0.584 nan 8.190 nan 0.000 0.437 35 P HA 0.564 nan 4.420 nan 0.000 0.276 35 P C -1.449 176.033 177.300 0.304 0.000 1.244 35 P CA 0.005 63.190 63.100 0.142 0.000 0.801 35 P CB 0.353 32.142 31.700 0.148 0.000 1.006 36 F N 1.017 120.983 119.950 0.027 0.000 2.651 36 F HA 0.523 5.055 4.527 0.009 0.000 0.329 36 F C -0.007 175.780 175.800 -0.023 0.000 1.186 36 F CA 0.403 58.395 58.000 -0.014 0.000 1.046 36 F CB 1.165 40.118 39.000 -0.079 0.000 1.296 36 F HN 0.691 nan 8.300 nan 0.000 0.497 37 G N 4.869 113.399 108.800 -0.449 0.000 2.758 37 G HA2 -0.169 3.795 3.960 0.008 0.000 0.686 37 G HA3 -0.169 3.795 3.960 0.008 0.000 0.686 37 G C -0.456 174.372 174.900 -0.120 0.000 1.389 37 G CA -0.399 44.533 45.100 -0.279 0.000 0.845 37 G HN 1.060 nan 8.290 nan 0.000 0.572 38 K N -0.186 120.163 120.400 -0.085 0.000 3.165 38 K HA 0.339 4.663 4.320 0.008 0.000 0.270 38 K C 0.820 177.408 176.600 -0.019 0.000 1.111 38 K CA 0.750 57.012 56.287 -0.042 0.000 1.216 38 K CB 0.633 33.111 32.500 -0.036 0.000 1.229 38 K HN 0.717 nan 8.250 nan 0.000 0.435 39 Q N -0.464 119.330 119.800 -0.010 0.000 2.166 39 Q HA 0.073 4.417 4.340 0.008 0.000 0.161 39 Q C -0.373 175.638 176.000 0.018 0.000 0.624 39 Q CA -0.140 55.665 55.803 0.004 0.000 0.876 39 Q CB 0.708 29.447 28.738 -0.000 0.000 1.140 39 Q HN 0.245 nan 8.270 nan 0.000 0.347 40 Q N 1.034 120.855 119.800 0.035 0.000 2.318 40 Q HA 0.328 4.672 4.340 0.008 0.000 0.222 40 Q C -0.646 175.391 176.000 0.062 0.000 1.003 40 Q CA 0.181 56.012 55.803 0.047 0.000 0.936 40 Q CB 1.145 29.919 28.738 0.060 0.000 1.204 40 Q HN 0.419 nan 8.270 nan 0.000 0.524 41 E N 0.660 120.879 120.200 0.031 0.000 2.264 41 E HA 0.671 5.025 4.350 0.008 0.000 0.260 41 E C -0.530 176.057 176.600 -0.023 0.000 0.961 41 E CA -0.711 55.695 56.400 0.009 0.000 0.834 41 E CB 2.588 32.279 29.700 -0.014 0.000 1.230 41 E HN 0.311 nan 8.360 nan 0.000 0.412 42 R N 0.739 121.200 120.500 -0.066 0.000 2.709 42 R HA 0.333 4.677 4.340 0.008 0.000 0.270 42 R C -1.693 174.524 176.300 -0.138 0.000 1.038 42 R CA -0.508 55.513 56.100 -0.132 0.000 0.872 42 R CB 1.092 31.260 30.300 -0.220 0.000 1.259 42 R HN 0.500 nan 8.270 nan 0.000 0.473 43 I N 2.076 122.556 120.570 -0.150 0.000 2.385 43 I HA 0.496 4.671 4.170 0.008 0.000 0.294 43 I C 0.713 176.800 176.117 -0.050 0.000 0.988 43 I CA -0.344 60.910 61.300 -0.076 0.000 1.265 43 I CB 1.820 39.811 38.000 -0.015 0.000 1.388 43 I HN 0.768 nan 8.210 nan 0.000 0.480 44 G N 6.140 115.003 108.800 0.105 0.000 3.042 44 G HA2 0.801 4.766 3.960 0.008 0.000 0.278 44 G HA3 0.801 4.766 3.960 0.008 0.000 0.278 44 G C -1.101 174.046 174.900 0.411 0.000 1.371 44 G CA -0.577 44.705 45.100 0.304 0.000 1.009 44 G HN 0.452 nan 8.290 nan 0.000 0.523 45 I N 0.836 121.650 120.570 0.407 0.000 2.439 45 I HA 0.209 4.383 4.170 0.008 0.000 0.285 45 I C -0.171 176.097 176.117 0.252 0.000 1.021 45 I CA -0.829 60.625 61.300 0.257 0.000 1.091 45 I CB 2.170 40.253 38.000 0.138 0.000 1.242 45 I HN 0.072 nan 8.210 nan 0.000 0.439 46 V N 7.335 127.357 119.914 0.181 0.000 2.509 46 V HA -0.062 4.063 4.120 0.008 0.000 0.297 46 V C 1.116 177.340 176.094 0.216 0.000 1.014 46 V CA 0.448 62.847 62.300 0.165 0.000 1.127 46 V CB 0.962 32.833 31.823 0.079 0.000 0.925 46 V HN 0.621 nan 8.190 nan 0.000 0.480 47 V N 3.702 123.780 119.914 0.272 0.000 2.825 47 V HA 0.121 4.246 4.120 0.008 0.000 0.246 47 V C 0.748 177.027 176.094 0.309 0.000 1.068 47 V CA 1.320 63.854 62.300 0.389 0.000 1.088 47 V CB 0.208 32.195 31.823 0.272 0.000 0.733 47 V HN 1.021 nan 8.190 nan 0.000 0.468 48 S N -1.830 113.983 115.700 0.188 0.000 2.627 48 S HA 0.608 5.083 4.470 0.008 0.000 0.268 48 S C -1.356 173.306 174.600 0.103 0.000 1.130 48 S CA -0.732 57.549 58.200 0.135 0.000 0.819 48 S CB 2.131 65.412 63.200 0.134 0.000 1.100 48 S HN -0.076 nan 8.310 nan 0.000 0.465 49 V N 2.100 122.061 119.914 0.078 0.000 2.483 49 V HA 0.821 4.946 4.120 0.008 0.000 0.297 49 V C 0.297 176.425 176.094 0.057 0.000 1.027 49 V CA -0.056 62.284 62.300 0.067 0.000 0.855 49 V CB 0.929 32.782 31.823 0.051 0.000 0.995 49 V HN 1.226 nan 8.190 nan 0.000 0.424 50 S N 1.987 117.720 115.700 0.056 0.000 2.795 50 S HA 0.569 5.043 4.470 0.008 0.000 0.308 50 S C 0.083 174.706 174.600 0.040 0.000 1.098 50 S CA -0.206 58.021 58.200 0.045 0.000 0.934 50 S CB 2.103 65.329 63.200 0.042 0.000 1.300 50 S HN 0.658 nan 8.310 nan 0.000 0.566 51 D N -0.542 119.878 120.400 0.033 0.000 2.469 51 D HA 0.586 5.231 4.640 0.008 0.000 0.215 51 D C -0.262 176.053 176.300 0.026 0.000 1.154 51 D CA 0.132 54.149 54.000 0.029 0.000 0.832 51 D CB 0.644 41.458 40.800 0.024 0.000 1.008 51 D HN 0.851 nan 8.370 nan 0.000 0.506 52 A N -0.273 122.564 122.820 0.027 0.000 2.589 52 A HA 0.649 4.974 4.320 0.008 0.000 0.296 52 A C -0.994 176.603 177.584 0.022 0.000 1.062 52 A CA -0.664 51.386 52.037 0.022 0.000 0.686 52 A CB 1.409 20.419 19.000 0.017 0.000 1.282 52 A HN 0.131 nan 8.150 nan 0.000 0.404 53 S N 0.064 115.774 115.700 0.017 0.000 2.599 53 S HA 0.566 5.040 4.470 0.008 0.000 0.287 53 S C 0.211 174.813 174.600 0.004 0.000 1.105 53 S CA -0.413 57.794 58.200 0.012 0.000 0.899 53 S CB 1.785 64.993 63.200 0.015 0.000 1.100 53 S HN 0.742 nan 8.310 nan 0.000 0.482 54 E N 0.213 120.411 120.200 -0.004 0.000 2.510 54 E HA 0.127 4.482 4.350 0.008 0.000 0.202 54 E C -0.358 176.238 176.600 -0.006 0.000 1.072 54 E CA 0.678 57.073 56.400 -0.008 0.000 0.883 54 E CB -0.402 29.288 29.700 -0.017 0.000 0.818 54 E HN 0.614 nan 8.360 nan 0.000 0.548 55 L N -0.446 120.775 121.223 -0.003 0.000 2.371 55 L HA 0.510 4.855 4.340 0.008 0.000 0.262 55 L C -2.327 174.545 176.870 0.004 0.000 1.006 55 L CA -2.732 52.107 54.840 -0.002 0.000 0.818 55 L CB 1.986 44.042 42.059 -0.005 0.000 1.354 55 L HN -0.268 nan 8.230 nan 0.000 0.415 56 P HA 0.070 nan 4.420 nan 0.000 0.268 56 P C 0.422 177.730 177.300 0.013 0.000 1.205 56 P CA -0.294 62.812 63.100 0.009 0.000 0.771 56 P CB 0.427 32.132 31.700 0.008 0.000 0.858 57 L N 0.811 122.044 121.223 0.017 0.000 2.962 57 L HA 0.014 4.358 4.340 0.008 0.000 0.263 57 L C 0.737 177.622 176.870 0.026 0.000 1.152 57 L CA 0.915 55.769 54.840 0.024 0.000 0.954 57 L CB -1.526 40.548 42.059 0.026 0.000 1.213 57 L HN 0.453 nan 8.230 nan 0.000 0.422 58 N N -1.537 117.176 118.700 0.022 0.000 2.104 58 N HA -0.074 4.671 4.740 0.008 0.000 0.227 58 N C 1.367 176.890 175.510 0.022 0.000 1.321 58 N CA -0.092 52.972 53.050 0.023 0.000 0.877 58 N CB -0.016 38.482 38.487 0.018 0.000 1.117 58 N HN 0.421 nan 8.380 nan 0.000 0.486 59 E N 1.054 121.264 120.200 0.017 0.000 2.481 59 E HA 0.177 4.531 4.350 0.008 0.000 0.195 59 E C -0.097 176.510 176.600 0.013 0.000 1.047 59 E CA -0.043 56.365 56.400 0.012 0.000 0.867 59 E CB 0.324 30.028 29.700 0.006 0.000 0.858 59 E HN 0.344 nan 8.360 nan 0.000 0.513 60 L N 1.858 123.094 121.223 0.021 0.000 2.343 60 L HA 0.290 4.634 4.340 0.008 0.000 0.275 60 L C 0.479 177.385 176.870 0.060 0.000 1.056 60 L CA -0.902 53.952 54.840 0.023 0.000 0.804 60 L CB 1.217 43.291 42.059 0.026 0.000 1.203 60 L HN -0.092 nan 8.230 nan 0.000 0.440 61 K N 1.389 121.845 120.400 0.092 0.000 2.118 61 K HA 0.598 4.922 4.320 0.008 0.000 0.240 61 K C -0.339 176.397 176.600 0.226 0.000 1.035 61 K CA -0.484 55.899 56.287 0.160 0.000 0.899 61 K CB 0.888 33.522 32.500 0.222 0.000 1.085 61 K HN 0.626 nan 8.250 nan 0.000 0.498 62 A N 0.788 123.715 122.820 0.177 0.000 2.325 62 A HA 0.413 4.737 4.320 0.008 0.000 0.333 62 A C -0.214 177.422 177.584 0.086 0.000 1.155 62 A CA -0.789 51.330 52.037 0.138 0.000 0.814 62 A CB 0.879 19.925 19.000 0.077 0.000 1.206 62 A HN 0.364 nan 8.150 nan 0.000 0.482 63 V N 2.137 122.078 119.914 0.046 0.000 2.763 63 V HA 0.037 4.161 4.120 0.008 0.000 0.306 63 V C 1.279 177.345 176.094 -0.046 0.000 1.059 63 V CA 0.431 62.693 62.300 -0.064 0.000 1.138 63 V CB 1.250 33.055 31.823 -0.030 0.000 0.940 63 V HN 0.711 nan 8.190 nan 0.000 0.489 64 V N 2.655 122.521 119.914 -0.079 0.000 2.672 64 V HA 0.196 4.320 4.120 0.008 0.000 0.242 64 V C 0.619 176.691 176.094 -0.037 0.000 1.059 64 V CA 0.945 63.218 62.300 -0.046 0.000 1.081 64 V CB -0.016 31.777 31.823 -0.051 0.000 0.752 64 V HN 0.967 nan 8.190 nan 0.000 0.472 65 E N -0.177 119.995 120.200 -0.047 0.000 2.388 65 E HA 0.344 4.699 4.350 0.008 0.000 0.289 65 E C -1.719 174.862 176.600 -0.032 0.000 0.944 65 E CA -0.395 55.985 56.400 -0.032 0.000 0.792 65 E CB 2.698 32.381 29.700 -0.029 0.000 1.239 65 E HN -0.005 nan 8.360 nan 0.000 0.412 66 V N 6.500 126.401 119.914 -0.022 0.000 2.461 66 V HA 0.322 4.447 4.120 0.008 0.000 0.275 66 V C 0.037 176.120 176.094 -0.018 0.000 1.047 66 V CA 0.004 62.293 62.300 -0.018 0.000 0.955 66 V CB 0.824 32.639 31.823 -0.014 0.000 0.988 66 V HN 0.867 nan 8.190 nan 0.000 0.471 67 L N 5.198 126.411 121.223 -0.016 0.000 2.693 67 L HA 0.522 4.867 4.340 0.008 0.000 0.235 67 L C -0.210 176.646 176.870 -0.023 0.000 1.127 67 L CA 0.081 54.911 54.840 -0.017 0.000 0.914 67 L CB 0.143 42.195 42.059 -0.012 0.000 1.193 67 L HN 0.644 nan 8.230 nan 0.000 0.502 68 D N -1.181 119.203 120.400 -0.026 0.000 2.890 68 D HA 0.174 4.819 4.640 0.008 0.000 0.233 68 D C 0.045 176.324 176.300 -0.036 0.000 1.306 68 D CA -0.107 53.871 54.000 -0.037 0.000 0.929 68 D CB 2.289 43.059 40.800 -0.051 0.000 1.512 68 D HN -0.286 nan 8.370 nan 0.000 0.568 69 S N 0.831 116.511 115.700 -0.034 0.000 2.558 69 S HA -0.012 4.463 4.470 0.008 0.000 0.217 69 S C 0.599 175.176 174.600 -0.038 0.000 0.975 69 S CA 0.114 58.296 58.200 -0.031 0.000 0.912 69 S CB 0.294 63.479 63.200 -0.025 0.000 0.776 69 S HN 0.537 nan 8.310 nan 0.000 0.526 70 E N 1.884 122.057 120.200 -0.046 0.000 2.238 70 E HA 0.362 4.717 4.350 0.008 0.000 0.267 70 E C -3.272 173.287 176.600 -0.069 0.000 0.887 70 E CA -2.692 53.677 56.400 -0.052 0.000 0.769 70 E CB 1.582 31.256 29.700 -0.044 0.000 1.187 70 E HN -0.079 nan 8.360 nan 0.000 0.416 71 P HA -0.060 nan 4.420 nan 0.000 0.271 71 P C 0.780 178.025 177.300 -0.091 0.000 1.226 71 P CA -0.242 62.796 63.100 -0.103 0.000 0.765 71 P CB 1.480 33.098 31.700 -0.137 0.000 0.835 72 V N 3.826 123.646 119.914 -0.157 0.000 3.444 72 V HA -0.014 4.110 4.120 0.008 0.000 0.271 72 V C -0.002 175.849 176.094 -0.404 0.000 1.188 72 V CA 1.072 63.191 62.300 -0.302 0.000 1.168 72 V CB -1.154 30.401 31.823 -0.446 0.000 0.810 72 V HN 0.312 nan 8.190 nan 0.000 0.500 73 F N -0.295 119.653 119.950 -0.002 0.000 2.546 73 F HA 0.484 5.013 4.527 0.003 0.000 0.320 73 F C 0.836 176.677 175.800 0.068 0.000 1.076 73 F CA -0.830 57.215 58.000 0.076 0.000 0.928 73 F CB 1.472 40.609 39.000 0.228 0.000 1.189 73 F HN -0.299 nan 8.300 nan 0.000 0.465 74 T N 0.265 114.999 114.554 0.300 0.000 2.903 74 T HA -0.075 4.280 4.350 0.008 0.000 0.314 74 T C 1.047 175.900 174.700 0.256 0.000 1.078 74 T CA 0.186 62.415 62.100 0.215 0.000 1.114 74 T CB 0.359 69.334 68.868 0.179 0.000 0.987 74 T HN 0.673 nan 8.240 nan 0.000 0.548 75 H N 1.496 120.638 119.070 0.119 0.000 2.421 75 H HA -0.092 4.467 4.556 0.004 0.000 0.298 75 H C 2.171 177.598 175.328 0.165 0.000 1.087 75 H CA 2.205 58.326 56.048 0.121 0.000 1.330 75 H CB -0.068 29.733 29.762 0.065 0.000 1.388 75 H HN 0.561 nan 8.280 nan 0.000 0.526 76 S N -1.129 114.643 115.700 0.120 0.000 2.325 76 S HA -0.096 4.379 4.470 0.008 0.000 0.214 76 S C 2.330 176.968 174.600 0.063 0.000 1.031 76 S CA 0.878 59.106 58.200 0.046 0.000 0.972 76 S CB -0.871 62.369 63.200 0.068 0.000 0.908 76 S HN 0.185 nan 8.310 nan 0.000 0.453 77 V N 1.567 121.554 119.914 0.122 0.000 2.370 77 V HA -0.218 3.907 4.120 0.008 0.000 0.252 77 V C 2.196 178.341 176.094 0.085 0.000 1.068 77 V CA 2.207 64.582 62.300 0.124 0.000 1.061 77 V CB -1.103 30.846 31.823 0.210 0.000 0.656 77 V HN 0.681 nan 8.190 nan 0.000 0.455 78 W N 1.020 122.276 121.300 -0.073 0.000 2.352 78 W HA -0.241 4.422 4.660 0.004 0.000 0.322 78 W C 2.738 179.164 176.519 -0.155 0.000 1.208 78 W CA 2.123 59.360 57.345 -0.180 0.000 1.286 78 W CB -0.433 28.963 29.460 -0.105 0.000 1.167 78 W HN 0.123 nan 8.180 nan 0.000 0.469 79 R N 0.680 121.165 120.500 -0.024 0.000 2.117 79 R HA -0.239 4.105 4.340 0.008 0.000 0.243 79 R C 2.458 178.680 176.300 -0.130 0.000 1.143 79 R CA 1.760 57.777 56.100 -0.138 0.000 0.968 79 R CB -0.874 29.359 30.300 -0.112 0.000 0.863 79 R HN 0.288 nan 8.270 nan 0.000 0.444 80 L N 0.999 122.176 121.223 -0.077 0.000 1.988 80 L HA -0.170 4.175 4.340 0.008 0.000 0.207 80 L C 2.170 179.063 176.870 0.039 0.000 1.071 80 L CA 1.642 56.493 54.840 0.018 0.000 0.744 80 L CB -0.813 41.263 42.059 0.029 0.000 0.893 80 L HN 0.321 nan 8.230 nan 0.000 0.433 81 L N -0.280 120.863 121.223 -0.134 0.000 2.042 81 L HA -0.301 4.044 4.340 0.008 0.000 0.210 81 L C 2.752 179.446 176.870 -0.293 0.000 1.076 81 L CA 1.114 55.825 54.840 -0.216 0.000 0.749 81 L CB -0.550 41.272 42.059 -0.394 0.000 0.893 81 L HN 0.337 nan 8.230 nan 0.000 0.432 82 L N -1.582 119.349 121.223 -0.487 0.000 2.127 82 L HA -0.266 4.078 4.340 0.008 0.000 0.211 82 L C 2.396 179.137 176.870 -0.215 0.000 1.089 82 L CA 1.771 56.339 54.840 -0.453 0.000 0.757 82 L CB -0.666 41.044 42.059 -0.581 0.000 0.899 82 L HN 0.528 nan 8.230 nan 0.000 0.434 83 W N 0.862 122.009 121.300 -0.256 0.000 2.408 83 W HA -0.114 4.551 4.660 0.008 0.000 0.311 83 W C 2.601 179.042 176.519 -0.131 0.000 1.190 83 W CA 1.546 58.777 57.345 -0.190 0.000 1.321 83 W CB -0.337 29.004 29.460 -0.198 0.000 1.143 83 W HN 0.075 nan 8.180 nan 0.000 0.501 84 A N 1.366 124.031 122.820 -0.258 0.000 1.884 84 A HA -0.218 4.106 4.320 0.008 0.000 0.219 84 A C 2.186 179.623 177.584 -0.244 0.000 1.197 84 A CA 3.327 55.177 52.037 -0.312 0.000 0.637 84 A CB -1.730 17.322 19.000 0.087 0.000 0.827 84 A HN 0.566 nan 8.150 nan 0.000 0.450 85 A N -0.323 122.401 122.820 -0.160 0.000 1.917 85 A HA -0.282 4.043 4.320 0.008 0.000 0.219 85 A C 1.857 179.299 177.584 -0.238 0.000 1.182 85 A CA 2.567 54.536 52.037 -0.113 0.000 0.633 85 A CB -0.852 18.071 19.000 -0.129 0.000 0.819 85 A HN 0.688 nan 8.150 nan 0.000 0.448 86 D N -2.668 117.526 120.400 -0.344 0.000 2.091 86 D HA -0.167 4.478 4.640 0.008 0.000 0.199 86 D C 1.829 177.784 176.300 -0.574 0.000 0.980 86 D CA 1.235 54.993 54.000 -0.404 0.000 0.831 86 D CB -0.295 40.326 40.800 -0.297 0.000 0.987 86 D HN 0.420 nan 8.370 nan 0.000 0.460 87 Y N -0.109 119.667 120.300 -0.874 0.000 2.128 87 Y HA -0.175 4.380 4.550 0.009 0.000 0.284 87 Y C 0.995 176.468 175.900 -0.713 0.000 1.154 87 Y CA 1.680 59.216 58.100 -0.940 0.000 1.149 87 Y CB -0.333 37.172 38.460 -1.592 0.000 0.976 87 Y HN 0.141 nan 8.280 nan 0.000 0.505 88 Y N -0.580 119.467 120.300 -0.423 0.000 2.583 88 Y HA 0.182 4.736 4.550 0.006 0.000 0.294 88 Y C -0.166 175.380 175.900 -0.589 0.000 1.170 88 Y CA -0.156 57.702 58.100 -0.404 0.000 1.265 88 Y CB -0.911 37.393 38.460 -0.260 0.000 1.119 88 Y HN 0.154 nan 8.280 nan 0.000 0.522 89 H N 0.160 118.966 119.070 -0.440 0.000 2.496 89 H HA -0.209 4.352 4.556 0.008 0.000 0.323 89 H C -0.645 174.447 175.328 -0.393 0.000 1.054 89 H CA 0.490 56.325 56.048 -0.355 0.000 1.095 89 H CB -1.710 27.893 29.762 -0.264 0.000 1.595 89 H HN 0.429 nan 8.280 nan 0.000 0.388 90 H N -0.268 118.819 119.070 0.028 0.000 2.569 90 H HA 0.332 4.893 4.556 0.007 0.000 0.357 90 H C -2.144 173.187 175.328 0.005 0.000 1.153 90 H CA -2.542 53.524 56.048 0.031 0.000 1.193 90 H CB 1.508 31.289 29.762 0.031 0.000 1.602 90 H HN 0.156 nan 8.280 nan 0.000 0.523 91 P HA -0.007 nan 4.420 nan 0.000 0.271 91 P C 1.337 178.686 177.300 0.081 0.000 1.220 91 P CA -0.281 62.876 63.100 0.094 0.000 0.768 91 P CB 0.979 32.744 31.700 0.109 0.000 0.848 92 I N 3.638 124.226 120.570 0.030 0.000 2.194 92 I HA -0.200 3.975 4.170 0.008 0.000 0.246 92 I C 1.983 178.122 176.117 0.038 0.000 1.093 92 I CA 2.119 63.412 61.300 -0.012 0.000 1.355 92 I CB -1.361 36.610 38.000 -0.049 0.000 1.046 92 I HN 0.486 nan 8.210 nan 0.000 0.413 93 G N -0.103 108.773 108.800 0.127 0.000 2.432 93 G HA2 -0.296 3.668 3.960 0.008 0.000 0.219 93 G HA3 -0.296 3.668 3.960 0.008 0.000 0.219 93 G C 1.444 176.492 174.900 0.247 0.000 1.135 93 G CA 0.885 46.132 45.100 0.245 0.000 0.767 93 G HN 0.438 nan 8.290 nan 0.000 0.550 94 D N 0.403 120.898 120.400 0.159 0.000 2.097 94 D HA -0.087 4.557 4.640 0.008 0.000 0.197 94 D C 2.642 179.034 176.300 0.154 0.000 0.984 94 D CA 0.843 54.933 54.000 0.149 0.000 0.826 94 D CB -0.338 40.569 40.800 0.179 0.000 0.973 94 D HN 0.157 nan 8.370 nan 0.000 0.460 95 V N 0.956 120.929 119.914 0.098 0.000 2.307 95 V HA -0.199 3.926 4.120 0.008 0.000 0.245 95 V C 2.851 178.947 176.094 0.002 0.000 1.045 95 V CA 1.152 63.482 62.300 0.050 0.000 1.024 95 V CB -0.473 31.340 31.823 -0.017 0.000 0.651 95 V HN 0.268 nan 8.190 nan 0.000 0.449 96 L N -1.278 119.898 121.223 -0.079 0.000 1.989 96 L HA -0.215 4.130 4.340 0.008 0.000 0.211 96 L C 2.412 179.196 176.870 -0.142 0.000 1.071 96 L CA 1.958 56.697 54.840 -0.168 0.000 0.749 96 L CB -0.673 41.236 42.059 -0.250 0.000 0.890 96 L HN 0.266 nan 8.230 nan 0.000 0.431 97 F N -1.262 118.711 119.950 0.038 0.000 2.325 97 F HA -0.147 4.387 4.527 0.011 0.000 0.299 97 F C 2.625 178.379 175.800 -0.077 0.000 1.090 97 F CA 0.853 58.832 58.000 -0.035 0.000 1.392 97 F CB -0.247 38.664 39.000 -0.148 0.000 1.053 97 F HN 0.154 nan 8.300 nan 0.000 0.521 98 H N -1.013 118.168 119.070 0.185 0.000 2.448 98 H HA 0.182 4.742 4.556 0.007 0.000 0.292 98 H C 2.293 177.679 175.328 0.097 0.000 1.035 98 H CA 1.037 57.155 56.048 0.117 0.000 1.349 98 H CB -0.458 29.341 29.762 0.061 0.000 1.425 98 H HN 0.242 nan 8.280 nan 0.000 0.539 99 A N 1.145 124.090 122.820 0.208 0.000 1.968 99 A HA -0.086 4.238 4.320 0.008 0.000 0.217 99 A C 2.441 180.155 177.584 0.217 0.000 1.169 99 A CA 0.701 52.847 52.037 0.182 0.000 0.638 99 A CB -0.633 18.455 19.000 0.147 0.000 0.812 99 A HN 0.226 nan 8.150 nan 0.000 0.446 100 L N 0.438 121.804 121.223 0.238 0.000 1.978 100 L HA -0.123 4.222 4.340 0.008 0.000 0.218 100 L C -0.580 176.335 176.870 0.074 0.000 1.075 100 L CA 2.682 57.602 54.840 0.133 0.000 0.767 100 L CB -1.219 40.861 42.059 0.036 0.000 0.890 100 L HN 0.174 nan 8.230 nan 0.000 0.434 101 P HA -0.139 nan 4.420 nan 0.000 0.214 101 P C 1.970 179.309 177.300 0.066 0.000 1.162 101 P CA 1.307 64.450 63.100 0.072 0.000 0.879 101 P CB -0.020 31.735 31.700 0.091 0.000 0.786 102 I N -1.334 119.285 120.570 0.083 0.000 2.315 102 I HA -0.213 3.962 4.170 0.008 0.000 0.251 102 I C 2.178 178.334 176.117 0.065 0.000 1.125 102 I CA 1.453 62.794 61.300 0.069 0.000 1.392 102 I CB -1.005 37.039 38.000 0.073 0.000 1.065 102 I HN -0.095 nan 8.210 nan 0.000 0.424 103 L N -0.807 120.465 121.223 0.081 0.000 2.376 103 L HA -0.030 4.314 4.340 0.008 0.000 0.219 103 L C 0.755 177.651 176.870 0.044 0.000 1.133 103 L CA 0.481 55.367 54.840 0.077 0.000 0.816 103 L CB -0.103 42.026 42.059 0.117 0.000 0.933 103 L HN 0.131 nan 8.230 nan 0.000 0.449 104 L N 0.000 121.241 121.223 0.031 0.000 2.949 104 L HA 0.000 4.345 4.340 0.008 0.000 0.249 104 L CA 0.000 54.848 54.840 0.014 0.000 0.813 104 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502