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 1nh0_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.309 177.300 0.016 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 1.086 120.900 119.800 0.023 0.000 2.401 2 Q HA 0.575 4.915 4.340 -0.000 0.000 0.260 2 Q C -1.113 174.906 176.000 0.032 0.000 1.034 2 Q CA -0.515 55.302 55.803 0.023 0.000 0.737 2 Q CB 0.629 29.384 28.738 0.029 0.000 1.227 2 Q HN 0.376 nan 8.270 nan 0.000 0.488 3 I N 4.034 124.617 120.570 0.022 0.000 2.312 3 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 3 I C 0.795 176.925 176.117 0.023 0.000 1.008 3 I CA -0.545 60.772 61.300 0.027 0.000 1.226 3 I CB 1.476 39.483 38.000 0.013 0.000 1.371 3 I HN 0.627 nan 8.210 nan 0.000 0.468 4 T N 3.750 118.335 114.554 0.052 0.000 2.788 4 T HA 0.450 4.800 4.350 -0.000 0.000 0.280 4 T C 0.432 175.107 174.700 -0.040 0.000 0.984 4 T CA -0.544 61.568 62.100 0.021 0.000 0.972 4 T CB 1.240 70.212 68.868 0.174 0.000 1.039 4 T HN 0.491 nan 8.240 nan 0.000 0.530 5 L N -0.543 120.544 121.223 -0.228 0.000 3.168 5 L HA 0.341 4.681 4.340 -0.000 0.000 0.277 5 L C 0.921 177.638 176.870 -0.256 0.000 1.245 5 L CA -0.547 54.157 54.840 -0.227 0.000 1.035 5 L CB -0.093 41.814 42.059 -0.253 0.000 1.399 5 L HN 0.757 nan 8.230 nan 0.000 0.580 6 W N 1.166 122.463 121.300 -0.005 0.000 2.465 6 W HA -0.051 4.608 4.660 -0.000 0.000 0.268 6 W C 1.386 177.901 176.519 -0.006 0.000 1.242 6 W CA 0.163 57.504 57.345 -0.006 0.000 1.248 6 W CB 0.147 29.605 29.460 -0.004 0.000 1.118 6 W HN 0.276 nan 8.180 nan 0.000 0.587 7 Q N -0.400 119.504 119.800 0.173 0.000 2.496 7 Q HA 0.510 4.850 4.340 -0.000 0.000 0.286 7 Q C -0.448 175.579 176.000 0.044 0.000 1.103 7 Q CA -1.177 54.684 55.803 0.097 0.000 0.813 7 Q CB 1.028 29.821 28.738 0.092 0.000 1.444 7 Q HN -0.068 nan 8.270 nan 0.000 0.443 8 R N 1.351 121.868 120.500 0.028 0.000 2.538 8 R HA 0.116 4.456 4.340 -0.000 0.000 0.282 8 R C -1.882 174.425 176.300 0.011 0.000 1.009 8 R CA -0.923 55.183 56.100 0.010 0.000 1.063 8 R CB -0.015 30.289 30.300 0.007 0.000 0.945 8 R HN 0.452 nan 8.270 nan 0.000 0.414 9 P HA 0.078 nan 4.420 nan 0.000 0.231 9 P C -0.723 176.579 177.300 0.004 0.000 1.811 9 P CA 0.071 63.173 63.100 0.003 0.000 1.051 9 P CB 0.160 31.856 31.700 -0.007 0.000 1.951 10 L N 2.655 123.884 121.223 0.009 0.000 2.349 10 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 10 L C 0.935 177.811 176.870 0.011 0.000 1.115 10 L CA -0.600 54.245 54.840 0.008 0.000 0.820 10 L CB 1.327 43.392 42.059 0.009 0.000 1.135 10 L HN 0.124 nan 8.230 nan 0.000 0.445 11 V N -1.026 118.894 119.914 0.009 0.000 3.130 11 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 11 V C -0.008 176.094 176.094 0.013 0.000 1.158 11 V CA -0.803 61.505 62.300 0.013 0.000 1.029 11 V CB 1.818 33.649 31.823 0.014 0.000 1.057 11 V HN 0.776 nan 8.190 nan 0.000 0.436 12 T N 1.418 115.982 114.554 0.017 0.000 2.884 12 T HA 0.669 5.019 4.350 -0.000 0.000 0.298 12 T C -0.087 174.624 174.700 0.017 0.000 0.998 12 T CA -0.024 62.085 62.100 0.015 0.000 1.124 12 T CB 0.459 69.338 68.868 0.017 0.000 0.931 12 T HN 1.473 nan 8.240 nan 0.000 0.531 13 I N -1.142 119.435 120.570 0.011 0.000 2.785 13 I HA 0.781 4.950 4.170 -0.000 0.000 0.302 13 I C -0.794 175.326 176.117 0.006 0.000 1.069 13 I CA -1.416 59.891 61.300 0.011 0.000 1.045 13 I CB 2.465 40.469 38.000 0.007 0.000 1.236 13 I HN 0.628 nan 8.210 nan 0.000 0.429 14 K N 5.533 125.936 120.400 0.006 0.000 2.471 14 K HA 0.706 5.026 4.320 -0.000 0.000 0.252 14 K C -1.854 174.744 176.600 -0.003 0.000 0.938 14 K CA -0.565 55.722 56.287 0.000 0.000 0.796 14 K CB 1.971 34.473 32.500 0.003 0.000 1.161 14 K HN 0.757 nan 8.250 nan 0.000 0.425 15 I N 2.580 123.143 120.570 -0.012 0.000 2.534 15 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 15 I C 0.555 176.659 176.117 -0.022 0.000 1.077 15 I CA -0.823 60.466 61.300 -0.018 0.000 1.051 15 I CB 2.096 40.077 38.000 -0.032 0.000 1.234 15 I HN 0.933 nan 8.210 nan 0.000 0.425 16 G N 4.156 112.946 108.800 -0.018 0.000 2.356 16 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.296 16 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.296 16 G C 1.033 175.924 174.900 -0.014 0.000 1.022 16 G CA 0.765 45.855 45.100 -0.017 0.000 0.961 16 G HN 1.594 nan 8.290 nan 0.000 0.510 17 G N -1.862 106.932 108.800 -0.010 0.000 2.212 17 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.266 17 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.266 17 G C 0.390 175.284 174.900 -0.010 0.000 0.978 17 G CA 1.098 46.193 45.100 -0.009 0.000 0.632 17 G HN 1.096 nan 8.290 nan 0.000 0.537 18 Q N -0.244 119.547 119.800 -0.014 0.000 2.278 18 Q HA 0.601 4.941 4.340 -0.000 0.000 0.257 18 Q C -0.674 175.318 176.000 -0.012 0.000 0.928 18 Q CA -0.739 55.055 55.803 -0.015 0.000 0.932 18 Q CB 1.919 30.643 28.738 -0.023 0.000 1.221 18 Q HN 0.255 nan 8.270 nan 0.000 0.434 19 L N 4.215 125.432 121.223 -0.009 0.000 2.275 19 L HA 0.363 4.703 4.340 -0.000 0.000 0.288 19 L C -0.626 176.240 176.870 -0.007 0.000 1.046 19 L CA 0.353 55.190 54.840 -0.005 0.000 0.805 19 L CB 0.487 42.544 42.059 -0.003 0.000 1.193 19 L HN 0.428 nan 8.230 nan 0.000 0.426 20 K N 3.178 123.575 120.400 -0.005 0.000 2.283 20 K HA 0.549 4.869 4.320 -0.000 0.000 0.257 20 K C -1.210 175.389 176.600 -0.001 0.000 1.066 20 K CA -0.742 55.541 56.287 -0.006 0.000 0.891 20 K CB 1.868 34.361 32.500 -0.011 0.000 1.438 20 K HN 0.688 nan 8.250 nan 0.000 0.464 21 E N -0.426 119.773 120.200 -0.002 0.000 2.312 21 E HA 0.803 5.152 4.350 -0.000 0.000 0.267 21 E C -1.368 175.232 176.600 -0.000 0.000 0.894 21 E CA -1.204 55.197 56.400 0.001 0.000 0.773 21 E CB 2.293 31.995 29.700 0.003 0.000 1.241 21 E HN 0.529 nan 8.360 nan 0.000 0.432 22 A N 1.765 124.586 122.820 0.002 0.000 2.606 22 A HA 0.525 4.845 4.320 -0.000 0.000 0.293 22 A C -1.825 175.759 177.584 0.000 0.000 1.082 22 A CA -0.856 51.181 52.037 0.000 0.000 0.685 22 A CB 1.611 20.611 19.000 0.000 0.000 1.284 22 A HN 0.528 nan 8.150 nan 0.000 0.408 23 L N 1.447 122.669 121.223 -0.001 0.000 2.276 23 L HA 0.520 4.860 4.340 -0.000 0.000 0.286 23 L C -0.577 176.290 176.870 -0.005 0.000 1.061 23 L CA -0.204 54.634 54.840 -0.003 0.000 0.807 23 L CB 0.487 42.542 42.059 -0.005 0.000 1.177 23 L HN 0.569 nan 8.230 nan 0.000 0.429 24 L N 5.201 126.419 121.223 -0.007 0.000 2.456 24 L HA 0.209 4.549 4.340 -0.000 0.000 0.277 24 L C -0.347 176.516 176.870 -0.012 0.000 1.124 24 L CA 0.118 54.951 54.840 -0.010 0.000 0.880 24 L CB 0.060 42.111 42.059 -0.014 0.000 1.192 24 L HN 0.606 nan 8.230 nan 0.000 0.463 25 D N 1.986 122.381 120.400 -0.010 0.000 2.408 25 D HA 0.095 4.734 4.640 -0.000 0.000 0.261 25 D C 1.177 177.473 176.300 -0.008 0.000 1.190 25 D CA -0.415 53.579 54.000 -0.010 0.000 0.910 25 D CB 1.313 42.108 40.800 -0.008 0.000 1.097 25 D HN 0.556 nan 8.370 nan 0.000 0.522 26 T N -0.391 114.157 114.554 -0.010 0.000 3.051 26 T HA 0.013 4.363 4.350 -0.000 0.000 0.269 26 T C 1.745 176.443 174.700 -0.003 0.000 1.127 26 T CA 0.703 62.800 62.100 -0.005 0.000 1.107 26 T CB 0.027 68.894 68.868 -0.003 0.000 0.898 26 T HN 0.288 nan 8.240 nan 0.000 0.517 27 G N 0.680 109.476 108.800 -0.008 0.000 2.920 27 G HA2 0.467 4.427 3.960 -0.000 0.000 0.208 27 G HA3 0.467 4.427 3.960 -0.000 0.000 0.208 27 G C 0.451 175.349 174.900 -0.002 0.000 1.159 27 G CA 0.054 45.149 45.100 -0.007 0.000 0.784 27 G HN 0.831 nan 8.290 nan 0.000 0.535 28 A N 0.279 123.100 122.820 0.000 0.000 2.288 28 A HA 0.546 4.866 4.320 -0.000 0.000 0.320 28 A C 0.626 178.217 177.584 0.010 0.000 1.217 28 A CA -0.488 51.553 52.037 0.006 0.000 0.840 28 A CB 0.975 19.978 19.000 0.005 0.000 1.179 28 A HN 0.023 nan 8.150 nan 0.000 0.504 29 D N 0.802 121.211 120.400 0.015 0.000 2.144 29 D HA -0.042 4.598 4.640 -0.000 0.000 0.200 29 D C 0.006 176.318 176.300 0.020 0.000 0.978 29 D CA 1.593 55.603 54.000 0.018 0.000 0.833 29 D CB 0.244 41.058 40.800 0.022 0.000 0.961 29 D HN 0.627 nan 8.370 nan 0.000 0.470 30 D N -0.762 119.652 120.400 0.023 0.000 2.423 30 D HA 0.267 4.907 4.640 -0.000 0.000 0.235 30 D C -0.376 175.939 176.300 0.025 0.000 1.011 30 D CA -0.343 53.673 54.000 0.028 0.000 0.963 30 D CB 1.634 42.454 40.800 0.035 0.000 1.349 30 D HN -0.265 nan 8.370 nan 0.000 0.508 31 T N 0.558 115.129 114.554 0.029 0.000 2.767 31 T HA 0.456 4.806 4.350 -0.000 0.000 0.288 31 T C -0.188 174.530 174.700 0.031 0.000 0.963 31 T CA -0.481 61.635 62.100 0.026 0.000 1.019 31 T CB 0.903 69.787 68.868 0.026 0.000 0.923 31 T HN 0.046 nan 8.240 nan 0.000 0.468 32 V N 5.571 125.499 119.914 0.022 0.000 2.483 32 V HA 0.548 4.668 4.120 -0.000 0.000 0.297 32 V C -0.403 175.698 176.094 0.012 0.000 1.027 32 V CA -0.823 61.490 62.300 0.022 0.000 0.855 32 V CB 1.348 33.183 31.823 0.020 0.000 0.995 32 V HN 0.726 nan 8.190 nan 0.000 0.424 33 L N 3.032 124.260 121.223 0.009 0.000 2.309 33 L HA 0.626 4.966 4.340 -0.000 0.000 0.261 33 L C 0.546 177.408 176.870 -0.013 0.000 1.021 33 L CA -0.894 53.942 54.840 -0.006 0.000 0.823 33 L CB 2.282 44.332 42.059 -0.015 0.000 1.366 33 L HN 0.837 nan 8.230 nan 0.000 0.423 34 E N 0.279 120.467 120.200 -0.020 0.000 2.447 34 E HA -0.038 4.312 4.350 -0.000 0.000 0.259 34 E C -0.486 176.088 176.600 -0.044 0.000 1.196 34 E CA -0.571 55.812 56.400 -0.028 0.000 0.995 34 E CB 0.568 30.252 29.700 -0.026 0.000 0.974 34 E HN 0.444 nan 8.360 nan 0.000 0.465 35 E N 1.007 121.176 120.200 -0.051 0.000 2.417 35 E HA -0.079 4.270 4.350 -0.000 0.000 0.261 35 E C -0.162 176.392 176.600 -0.078 0.000 1.000 35 E CA 0.564 56.921 56.400 -0.071 0.000 0.919 35 E CB 0.450 30.111 29.700 -0.065 0.000 0.955 35 E HN 0.574 nan 8.360 nan 0.000 0.455 36 M N 2.345 121.877 119.600 -0.112 0.000 2.414 36 M HA 0.088 4.568 4.480 -0.000 0.000 0.357 36 M C 0.031 176.257 176.300 -0.123 0.000 1.059 36 M CA 0.258 55.492 55.300 -0.109 0.000 0.959 36 M CB -0.469 32.057 32.600 -0.123 0.000 1.522 36 M HN 0.567 nan 8.290 nan 0.000 0.551 37 S N 0.608 116.232 115.700 -0.126 0.000 3.614 37 S HA -0.154 4.316 4.470 -0.000 0.000 0.360 37 S C -0.045 174.474 174.600 -0.135 0.000 1.023 37 S CA 0.313 58.451 58.200 -0.103 0.000 1.114 37 S CB -2.979 60.187 63.200 -0.056 0.000 0.907 37 S HN 0.613 nan 8.310 nan 0.000 0.470 38 L N 2.031 123.087 121.223 -0.279 0.000 2.410 38 L HA 0.356 4.696 4.340 -0.000 0.000 0.273 38 L C -0.917 175.879 176.870 -0.123 0.000 1.144 38 L CA -1.527 53.111 54.840 -0.338 0.000 0.863 38 L CB -0.050 41.527 42.059 -0.804 0.000 1.140 38 L HN 0.217 nan 8.230 nan 0.000 0.463 39 P HA 0.389 nan 4.420 nan 0.000 0.276 39 P C 0.026 177.471 177.300 0.243 0.000 1.252 39 P CA 0.082 63.252 63.100 0.116 0.000 0.802 39 P CB 1.304 33.046 31.700 0.071 0.000 1.035 40 G N -1.679 107.274 108.800 0.255 0.000 2.663 40 G HA2 0.271 4.231 3.960 -0.000 0.000 0.686 40 G HA3 0.271 4.231 3.960 -0.000 0.000 0.686 40 G C -0.157 174.946 174.900 0.338 0.000 1.288 40 G CA -0.356 44.888 45.100 0.240 0.000 0.836 40 G HN 0.697 nan 8.290 nan 0.000 0.584 41 R N -1.085 119.492 120.500 0.129 0.000 2.784 41 R HA 0.596 4.936 4.340 -0.000 0.000 0.266 41 R C 0.346 176.623 176.300 -0.039 0.000 1.044 41 R CA 1.548 57.600 56.100 -0.080 0.000 1.151 41 R CB 0.003 30.207 30.300 -0.160 0.000 1.037 41 R HN 2.148 nan 8.270 nan 0.000 0.478 42 W N -0.677 120.450 121.300 -0.289 0.000 3.060 42 W HA 0.680 5.340 4.660 -0.000 0.000 0.346 42 W C -0.574 175.792 176.519 -0.254 0.000 1.194 42 W CA -1.177 55.869 57.345 -0.498 0.000 1.105 42 W CB 1.517 30.433 29.460 -0.907 0.000 1.487 42 W HN 0.688 nan 8.180 nan 0.000 0.592 43 K N 2.752 123.157 120.400 0.008 0.000 2.426 43 K HA 0.452 4.772 4.320 -0.000 0.000 0.254 43 K C -2.589 174.135 176.600 0.205 0.000 0.936 43 K CA -2.009 54.283 56.287 0.010 0.000 0.801 43 K CB 2.114 34.602 32.500 -0.021 0.000 1.139 43 K HN 0.234 nan 8.250 nan 0.000 0.424 44 P HA 0.134 nan 4.420 nan 0.000 0.275 44 P C -1.518 175.833 177.300 0.086 0.000 1.228 44 P CA -0.103 63.108 63.100 0.183 0.000 0.786 44 P CB 0.951 32.760 31.700 0.182 0.000 0.927 45 K N 0.809 121.248 120.400 0.064 0.000 2.578 45 K HA 0.620 4.940 4.320 -0.000 0.000 0.287 45 K C -1.046 175.578 176.600 0.039 0.000 1.010 45 K CA -1.050 55.261 56.287 0.041 0.000 0.889 45 K CB 0.925 33.445 32.500 0.033 0.000 1.514 45 K HN 0.092 nan 8.250 nan 0.000 0.424 46 M N 2.341 121.958 119.600 0.029 0.000 2.404 46 M HA 0.509 4.989 4.480 -0.000 0.000 0.338 46 M C -0.128 176.213 176.300 0.069 0.000 1.150 46 M CA -0.845 54.480 55.300 0.042 0.000 1.016 46 M CB 0.798 33.392 32.600 -0.010 0.000 1.672 46 M HN 0.803 nan 8.290 nan 0.000 0.448 47 I N -1.113 119.528 120.570 0.118 0.000 3.239 47 I HA 1.101 5.270 4.170 -0.000 0.000 0.314 47 I C -0.186 176.078 176.117 0.246 0.000 1.126 47 I CA -0.831 60.554 61.300 0.142 0.000 0.973 47 I CB 2.664 40.717 38.000 0.088 0.000 1.252 47 I HN 0.639 nan 8.210 nan 0.000 0.463 48 G N -0.351 108.571 108.800 0.202 0.000 2.649 48 G HA2 0.748 4.708 3.960 -0.000 0.000 0.290 48 G HA3 0.748 4.708 3.960 -0.000 0.000 0.290 48 G C -1.143 173.747 174.900 -0.016 0.000 1.426 48 G CA -0.294 44.869 45.100 0.104 0.000 0.794 48 G HN 1.185 nan 8.290 nan 0.000 0.483 49 G N -1.337 107.381 108.800 -0.138 0.000 2.726 49 G HA2 0.476 4.436 3.960 -0.000 0.000 0.198 49 G HA3 0.476 4.436 3.960 -0.000 0.000 0.198 49 G C -0.863 173.942 174.900 -0.159 0.000 1.195 49 G CA -0.797 44.240 45.100 -0.105 0.000 0.951 49 G HN 0.733 nan 8.290 nan 0.000 0.532 50 I N 1.884 122.390 120.570 -0.107 0.000 2.618 50 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 50 I C 1.559 177.595 176.117 -0.136 0.000 1.146 50 I CA 1.957 63.192 61.300 -0.108 0.000 1.425 50 I CB 0.840 38.799 38.000 -0.070 0.000 1.383 50 I HN 1.242 nan 8.210 nan 0.000 0.562 51 G N 3.706 112.413 108.800 -0.154 0.000 2.213 51 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.236 51 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.236 51 G C 0.437 175.205 174.900 -0.220 0.000 0.991 51 G CA -0.117 44.897 45.100 -0.144 0.000 0.629 51 G HN 1.468 nan 8.290 nan 0.000 0.517 52 G N -1.346 107.215 108.800 -0.399 0.000 2.260 52 G HA2 0.482 4.442 3.960 -0.000 0.000 0.250 52 G HA3 0.482 4.442 3.960 -0.000 0.000 0.250 52 G C -0.742 173.660 174.900 -0.830 0.000 1.340 52 G CA -0.187 44.502 45.100 -0.684 0.000 1.056 52 G HN 1.077 nan 8.290 nan 0.000 0.471 53 F N 0.674 120.624 119.950 0.001 0.000 2.561 53 F HA 0.834 5.361 4.527 -0.000 0.000 0.321 53 F C 0.741 176.542 175.800 0.002 0.000 1.065 53 F CA -0.817 57.185 58.000 0.003 0.000 0.934 53 F CB 2.152 41.155 39.000 0.004 0.000 1.215 53 F HN 0.647 nan 8.300 nan 0.000 0.471 54 I N -0.631 120.048 120.570 0.181 0.000 2.865 54 I HA 0.672 4.842 4.170 -0.000 0.000 0.302 54 I C -1.138 175.034 176.117 0.092 0.000 1.140 54 I CA -1.330 60.031 61.300 0.101 0.000 1.021 54 I CB 2.070 40.101 38.000 0.052 0.000 1.233 54 I HN 0.294 nan 8.210 nan 0.000 0.427 55 K N 4.003 124.439 120.400 0.060 0.000 2.249 55 K HA 0.634 4.954 4.320 -0.000 0.000 0.280 55 K C -0.762 175.855 176.600 0.027 0.000 1.033 55 K CA -0.297 56.016 56.287 0.043 0.000 0.946 55 K CB 1.153 33.672 32.500 0.031 0.000 1.005 55 K HN 0.660 nan 8.250 nan 0.000 0.469 56 V N 0.749 120.679 119.914 0.028 0.000 3.102 56 V HA 0.676 4.796 4.120 -0.000 0.000 0.312 56 V C -0.849 175.246 176.094 0.002 0.000 1.135 56 V CA -1.145 61.165 62.300 0.016 0.000 1.022 56 V CB 2.051 33.897 31.823 0.037 0.000 1.056 56 V HN 0.686 nan 8.190 nan 0.000 0.436 57 R N 1.639 122.118 120.500 -0.035 0.000 2.295 57 R HA 0.477 4.817 4.340 -0.000 0.000 0.324 57 R C -0.659 175.638 176.300 -0.005 0.000 0.968 57 R CA -0.439 55.598 56.100 -0.105 0.000 0.837 57 R CB 1.837 31.843 30.300 -0.490 0.000 1.133 57 R HN 0.895 nan 8.270 nan 0.000 0.450 58 Q N 3.465 123.269 119.800 0.007 0.000 2.296 58 Q HA 0.184 4.524 4.340 -0.000 0.000 0.257 58 Q C -1.421 174.545 176.000 -0.057 0.000 0.942 58 Q CA -0.327 55.500 55.803 0.039 0.000 0.939 58 Q CB 0.665 29.431 28.738 0.048 0.000 1.198 58 Q HN 0.510 nan 8.270 nan 0.000 0.429 59 Y N 2.648 123.016 120.300 0.113 0.000 2.341 59 Y HA 0.310 4.860 4.550 -0.000 0.000 0.338 59 Y C -0.218 175.725 175.900 0.072 0.000 0.965 59 Y CA -0.861 57.306 58.100 0.111 0.000 1.108 59 Y CB 1.500 40.016 38.460 0.093 0.000 1.180 59 Y HN 0.605 nan 8.280 nan 0.000 0.458 60 D N 2.144 122.661 120.400 0.195 0.000 2.332 60 D HA 0.176 4.816 4.640 -0.000 0.000 0.252 60 D C -0.310 176.060 176.300 0.116 0.000 1.050 60 D CA -0.366 53.708 54.000 0.122 0.000 0.970 60 D CB 1.020 41.864 40.800 0.075 0.000 1.141 60 D HN 0.643 nan 8.370 nan 0.000 0.485 61 Q N -0.501 119.347 119.800 0.080 0.000 2.451 61 Q HA -0.174 4.166 4.340 -0.000 0.000 0.305 61 Q C -0.406 175.632 176.000 0.063 0.000 1.345 61 Q CA 0.363 56.204 55.803 0.062 0.000 0.854 61 Q CB -1.467 27.303 28.738 0.054 0.000 1.162 61 Q HN 0.308 nan 8.270 nan 0.000 0.440 62 I N 1.493 122.101 120.570 0.063 0.000 2.342 62 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 62 I C 0.791 176.925 176.117 0.028 0.000 1.010 62 I CA -0.757 60.568 61.300 0.042 0.000 1.308 62 I CB 0.854 38.875 38.000 0.036 0.000 1.400 62 I HN 0.279 nan 8.210 nan 0.000 0.488 63 L N 7.471 128.705 121.223 0.019 0.000 2.313 63 L HA 0.471 4.811 4.340 -0.000 0.000 0.282 63 L C -0.009 176.867 176.870 0.011 0.000 1.092 63 L CA 0.067 54.917 54.840 0.016 0.000 0.831 63 L CB 0.702 42.769 42.059 0.013 0.000 1.159 63 L HN 0.496 nan 8.230 nan 0.000 0.442 64 I N 2.790 123.370 120.570 0.016 0.000 2.686 64 I HA 0.340 4.510 4.170 -0.000 0.000 0.295 64 I C -0.897 175.235 176.117 0.024 0.000 1.114 64 I CA -0.388 60.921 61.300 0.015 0.000 1.038 64 I CB 2.704 40.713 38.000 0.014 0.000 1.238 64 I HN 0.658 nan 8.210 nan 0.000 0.420 65 E N 7.496 127.709 120.200 0.023 0.000 2.151 65 E HA 0.509 4.859 4.350 -0.000 0.000 0.275 65 E C -1.467 175.159 176.600 0.043 0.000 0.936 65 E CA -0.668 55.752 56.400 0.035 0.000 0.777 65 E CB 1.445 31.159 29.700 0.023 0.000 1.108 65 E HN 0.521 nan 8.360 nan 0.000 0.401 66 I N 4.402 125.013 120.570 0.068 0.000 2.382 66 I HA 0.166 4.336 4.170 -0.000 0.000 0.285 66 I C -0.023 176.151 176.117 0.094 0.000 1.007 66 I CA -0.730 60.606 61.300 0.059 0.000 1.142 66 I CB 1.456 39.480 38.000 0.039 0.000 1.289 66 I HN 0.746 nan 8.210 nan 0.000 0.453 67 C N 5.795 125.141 119.300 0.075 0.000 4.114 67 C HA -0.192 4.268 4.460 -0.000 0.000 0.300 67 C C 1.664 176.756 174.990 0.169 0.000 1.423 67 C CA 0.898 59.976 59.018 0.100 0.000 2.034 67 C CB -2.249 25.543 27.740 0.086 0.000 1.299 67 C HN 1.312 nan 8.230 nan 0.000 0.727 68 G N -0.893 107.968 108.800 0.102 0.000 2.205 68 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.261 68 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.261 68 G C -0.044 174.843 174.900 -0.021 0.000 0.980 68 G CA 0.604 45.728 45.100 0.040 0.000 0.632 68 G HN 0.926 nan 8.290 nan 0.000 0.533 69 H N 1.163 120.235 119.070 0.004 0.000 2.517 69 H HA 0.328 4.883 4.556 -0.000 0.000 0.317 69 H C 0.199 175.530 175.328 0.005 0.000 1.080 69 H CA -0.368 55.683 56.048 0.005 0.000 1.301 69 H CB 0.990 30.755 29.762 0.005 0.000 1.425 69 H HN 0.147 nan 8.280 nan 0.000 0.471 70 K N 1.929 122.371 120.400 0.069 0.000 2.218 70 K HA 0.566 4.886 4.320 -0.000 0.000 0.276 70 K C -0.385 176.251 176.600 0.059 0.000 1.022 70 K CA -0.375 55.940 56.287 0.047 0.000 0.946 70 K CB 1.546 34.056 32.500 0.017 0.000 1.000 70 K HN 0.648 nan 8.250 nan 0.000 0.468 71 A N 2.960 125.808 122.820 0.046 0.000 2.594 71 A HA 0.714 5.034 4.320 -0.000 0.000 0.291 71 A C -1.574 176.029 177.584 0.032 0.000 1.105 71 A CA -0.794 51.267 52.037 0.041 0.000 0.694 71 A CB 1.367 20.392 19.000 0.041 0.000 1.291 71 A HN 0.750 nan 8.150 nan 0.000 0.410 72 I N 0.156 120.744 120.570 0.030 0.000 2.569 72 I HA 0.765 4.935 4.170 -0.000 0.000 0.290 72 I C -0.033 176.103 176.117 0.032 0.000 1.088 72 I CA 0.285 61.603 61.300 0.030 0.000 1.047 72 I CB 1.986 40.003 38.000 0.028 0.000 1.237 72 I HN 1.298 nan 8.210 nan 0.000 0.421 73 G N 3.698 112.521 108.800 0.038 0.000 2.428 73 G HA2 0.304 4.264 3.960 -0.000 0.000 0.304 73 G HA3 0.304 4.264 3.960 -0.000 0.000 0.304 73 G C -1.422 173.511 174.900 0.055 0.000 1.303 73 G CA -0.580 44.545 45.100 0.041 0.000 0.825 73 G HN 0.463 nan 8.290 nan 0.000 0.484 74 T N 0.434 115.023 114.554 0.058 0.000 2.856 74 T HA 0.540 4.890 4.350 -0.000 0.000 0.292 74 T C 0.225 174.973 174.700 0.080 0.000 0.980 74 T CA 0.139 62.286 62.100 0.079 0.000 1.091 74 T CB 1.138 70.047 68.868 0.068 0.000 0.936 74 T HN 1.528 nan 8.240 nan 0.000 0.503 75 V N 2.643 122.625 119.914 0.114 0.000 2.588 75 V HA 0.691 4.811 4.120 -0.000 0.000 0.304 75 V C -0.882 175.305 176.094 0.155 0.000 1.042 75 V CA -1.095 61.267 62.300 0.103 0.000 0.877 75 V CB 1.315 33.174 31.823 0.061 0.000 0.996 75 V HN 0.754 nan 8.190 nan 0.000 0.425 76 L N 5.129 126.418 121.223 0.111 0.000 2.295 76 L HA 0.675 5.015 4.340 -0.000 0.000 0.285 76 L C -0.464 176.463 176.870 0.095 0.000 1.035 76 L CA -0.802 54.106 54.840 0.113 0.000 0.806 76 L CB 1.786 43.889 42.059 0.073 0.000 1.214 76 L HN 0.521 nan 8.230 nan 0.000 0.426 77 V N 2.469 122.453 119.914 0.117 0.000 2.417 77 V HA 0.899 5.019 4.120 -0.000 0.000 0.291 77 V C 0.446 176.551 176.094 0.019 0.000 1.024 77 V CA -0.166 62.169 62.300 0.059 0.000 0.861 77 V CB 1.275 33.142 31.823 0.073 0.000 0.985 77 V HN 1.004 nan 8.190 nan 0.000 0.436 78 G N 5.264 114.065 108.800 0.002 0.000 2.489 78 G HA2 0.498 4.458 3.960 -0.000 0.000 0.305 78 G HA3 0.498 4.458 3.960 -0.000 0.000 0.305 78 G C -3.116 171.779 174.900 -0.007 0.000 1.311 78 G CA -0.559 44.538 45.100 -0.006 0.000 0.813 78 G HN 0.393 nan 8.290 nan 0.000 0.480 79 P HA 0.204 nan 4.420 nan 0.000 0.218 79 P C 0.085 177.383 177.300 -0.004 0.000 1.793 79 P CA 0.166 63.262 63.100 -0.006 0.000 0.941 79 P CB 0.087 31.785 31.700 -0.004 0.000 1.919 80 T N 1.733 116.285 114.554 -0.004 0.000 2.889 80 T HA 0.313 4.663 4.350 -0.000 0.000 0.291 80 T C -1.285 173.410 174.700 -0.008 0.000 0.995 80 T CA -1.695 60.402 62.100 -0.005 0.000 1.092 80 T CB 0.665 69.531 68.868 -0.002 0.000 0.954 80 T HN 0.008 nan 8.240 nan 0.000 0.506 81 P HA 0.176 nan 4.420 nan 0.000 0.229 81 P C -0.553 176.741 177.300 -0.009 0.000 1.160 81 P CA 0.316 63.410 63.100 -0.010 0.000 0.777 81 P CB 0.259 31.953 31.700 -0.011 0.000 0.814 82 V N 0.270 120.179 119.914 -0.008 0.000 2.808 82 V HA 0.239 4.358 4.120 -0.000 0.000 0.308 82 V C -0.416 175.675 176.094 -0.006 0.000 1.099 82 V CA -1.100 61.196 62.300 -0.007 0.000 0.920 82 V CB 2.074 33.893 31.823 -0.007 0.000 1.014 82 V HN -0.132 nan 8.190 nan 0.000 0.425 83 N N 3.666 122.363 118.700 -0.006 0.000 2.483 83 N HA 0.446 5.186 4.740 -0.000 0.000 0.264 83 N C -0.730 174.778 175.510 -0.002 0.000 1.197 83 N CA 0.233 53.281 53.050 -0.004 0.000 0.927 83 N CB 1.115 39.599 38.487 -0.006 0.000 1.065 83 N HN 0.569 nan 8.380 nan 0.000 0.461 84 I N 2.953 123.523 120.570 -0.000 0.000 2.436 84 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 84 I C -0.360 175.759 176.117 0.004 0.000 1.010 84 I CA -0.774 60.527 61.300 0.001 0.000 1.098 84 I CB 1.748 39.749 38.000 0.002 0.000 1.266 84 I HN 0.160 nan 8.210 nan 0.000 0.434 85 I N 5.660 126.231 120.570 0.002 0.000 2.291 85 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 85 I C 0.862 176.980 176.117 0.003 0.000 1.050 85 I CA 0.024 61.326 61.300 0.004 0.000 1.245 85 I CB 0.344 38.344 38.000 0.001 0.000 1.405 85 I HN 0.601 nan 8.210 nan 0.000 0.478 86 G N 5.787 114.592 108.800 0.007 0.000 2.537 86 G HA2 0.370 4.330 3.960 -0.000 0.000 0.297 86 G HA3 0.370 4.330 3.960 -0.000 0.000 0.297 86 G C 0.888 175.792 174.900 0.007 0.000 1.310 86 G CA -0.521 44.583 45.100 0.007 0.000 1.027 86 G HN 0.553 nan 8.290 nan 0.000 0.505 87 R N 0.143 120.647 120.500 0.007 0.000 2.152 87 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 87 R C 2.389 178.694 176.300 0.008 0.000 1.117 87 R CA 1.329 57.432 56.100 0.006 0.000 0.981 87 R CB -0.177 30.127 30.300 0.007 0.000 0.870 87 R HN 0.705 nan 8.270 nan 0.000 0.451 88 N N 1.296 120.004 118.700 0.013 0.000 2.205 88 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 88 N C 1.528 177.047 175.510 0.016 0.000 1.015 88 N CA 1.474 54.534 53.050 0.017 0.000 0.862 88 N CB -0.230 38.271 38.487 0.023 0.000 0.986 88 N HN 0.298 nan 8.380 nan 0.000 0.429 89 L N -0.189 121.043 121.223 0.014 0.000 2.408 89 L HA 0.214 4.554 4.340 -0.000 0.000 0.215 89 L C 2.445 179.317 176.870 0.003 0.000 1.081 89 L CA -0.020 54.828 54.840 0.013 0.000 0.840 89 L CB -0.127 41.941 42.059 0.016 0.000 1.002 89 L HN -0.014 nan 8.230 nan 0.000 0.468 90 L N 0.152 121.372 121.223 -0.004 0.000 2.079 90 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 90 L C 2.837 179.697 176.870 -0.017 0.000 1.081 90 L CA 2.004 56.834 54.840 -0.016 0.000 0.752 90 L CB -1.105 40.945 42.059 -0.015 0.000 0.896 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.531 111.019 114.554 -0.007 0.000 2.788 91 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 91 T C 1.809 176.509 174.700 -0.001 0.000 1.044 91 T CA 0.865 62.962 62.100 -0.004 0.000 1.139 91 T CB -0.226 68.643 68.868 0.002 0.000 0.867 91 T HN 0.252 nan 8.240 nan 0.000 0.454 92 Q N 1.237 121.040 119.800 0.006 0.000 2.297 92 Q HA 0.174 4.514 4.340 -0.000 0.000 0.204 92 Q C 2.336 178.349 176.000 0.022 0.000 0.962 92 Q CA 0.892 56.705 55.803 0.016 0.000 0.879 92 Q CB -0.395 28.357 28.738 0.023 0.000 0.947 92 Q HN 0.916 nan 8.270 nan 0.000 0.462 93 I N -4.407 116.162 120.570 -0.001 0.000 3.883 93 I HA 0.397 4.567 4.170 -0.000 0.000 0.326 93 I C 0.798 176.872 176.117 -0.071 0.000 1.283 93 I CA 0.486 61.771 61.300 -0.025 0.000 1.161 93 I CB 0.049 37.995 38.000 -0.090 0.000 1.012 93 I HN 0.090 nan 8.210 nan 0.000 0.421 94 G N 1.388 110.166 108.800 -0.036 0.000 2.160 94 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 94 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 94 G C 0.147 175.013 174.900 -0.056 0.000 1.022 94 G CA 0.025 45.104 45.100 -0.034 0.000 0.741 94 G HN 0.515 nan 8.290 nan 0.000 0.508 95 C N 1.433 120.694 119.300 -0.065 0.000 2.514 95 C HA 0.753 5.213 4.460 -0.000 0.000 0.392 95 C C 1.153 176.122 174.990 -0.035 0.000 1.294 95 C CA 0.643 59.624 59.018 -0.061 0.000 1.957 95 C CB 0.028 27.730 27.740 -0.064 0.000 2.541 95 C HN 0.883 nan 8.230 nan 0.000 0.569 96 T N 2.199 116.734 114.554 -0.030 0.000 2.916 96 T HA 0.688 5.038 4.350 -0.000 0.000 0.292 96 T C -0.831 173.864 174.700 -0.008 0.000 1.064 96 T CA -0.780 61.308 62.100 -0.020 0.000 1.011 96 T CB 0.850 69.702 68.868 -0.027 0.000 1.152 96 T HN 0.444 nan 8.240 nan 0.000 0.510 97 L N 1.853 123.080 121.223 0.006 0.000 2.307 97 L HA 0.583 4.923 4.340 -0.000 0.000 0.282 97 L C -0.414 176.469 176.870 0.022 0.000 1.051 97 L CA -0.778 54.088 54.840 0.042 0.000 0.804 97 L CB 1.080 43.193 42.059 0.090 0.000 1.197 97 L HN 0.740 nan 8.230 nan 0.000 0.431 98 N N 2.795 121.532 118.700 0.060 0.000 2.260 98 N HA 0.749 5.489 4.740 -0.000 0.000 0.293 98 N C -1.222 174.362 175.510 0.123 0.000 1.058 98 N CA -0.479 52.562 53.050 -0.015 0.000 0.824 98 N CB 2.102 40.581 38.487 -0.014 0.000 1.551 98 N HN 0.416 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.939 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574