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 1t7k_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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.718 31.700 0.031 0.000 0.726 2 Q N 1.356 121.169 119.800 0.021 0.000 2.271 2 Q HA 0.652 4.994 4.340 0.003 0.000 0.258 2 Q C -0.911 175.103 176.000 0.023 0.000 0.936 2 Q CA -0.768 55.046 55.803 0.019 0.000 0.909 2 Q CB 1.200 29.952 28.738 0.024 0.000 1.253 2 Q HN 0.431 nan 8.270 nan 0.000 0.440 3 I N 3.411 123.991 120.570 0.017 0.000 2.389 3 I HA 0.270 4.442 4.170 0.003 0.000 0.288 3 I C 0.359 176.485 176.117 0.015 0.000 0.999 3 I CA -0.797 60.515 61.300 0.020 0.000 1.129 3 I CB 1.859 39.864 38.000 0.008 0.000 1.288 3 I HN 0.655 nan 8.210 nan 0.000 0.444 4 T N 3.448 118.024 114.554 0.036 0.000 2.874 4 T HA 0.494 4.846 4.350 0.003 0.000 0.281 4 T C 0.488 175.174 174.700 -0.024 0.000 0.994 4 T CA -0.673 61.431 62.100 0.007 0.000 1.015 4 T CB 1.445 70.372 68.868 0.098 0.000 1.028 4 T HN 0.488 nan 8.240 nan 0.000 0.523 5 L N 0.086 121.220 121.223 -0.148 0.000 2.872 5 L HA 0.307 4.649 4.340 0.003 0.000 0.245 5 L C 1.169 177.963 176.870 -0.126 0.000 1.211 5 L CA -0.551 54.206 54.840 -0.138 0.000 1.013 5 L CB -0.372 41.583 42.059 -0.174 0.000 1.326 5 L HN 0.772 nan 8.230 nan 0.000 0.525 6 W N 0.704 121.999 121.300 -0.009 0.000 2.374 6 W HA -0.113 4.548 4.660 0.003 0.000 0.288 6 W C 1.144 177.657 176.519 -0.010 0.000 1.218 6 W CA 0.310 57.650 57.345 -0.009 0.000 1.245 6 W CB 0.108 29.564 29.460 -0.006 0.000 1.126 6 W HN 0.214 nan 8.180 nan 0.000 0.545 7 Q N -1.154 118.765 119.800 0.199 0.000 2.496 7 Q HA 0.364 4.706 4.340 0.003 0.000 0.286 7 Q C -0.274 175.760 176.000 0.057 0.000 1.103 7 Q CA -0.933 54.937 55.803 0.112 0.000 0.813 7 Q CB 1.019 29.816 28.738 0.098 0.000 1.444 7 Q HN -0.135 nan 8.270 nan 0.000 0.443 8 R N 1.981 122.502 120.500 0.036 0.000 2.585 8 R HA 0.113 4.455 4.340 0.003 0.000 0.275 8 R C -1.949 174.360 176.300 0.015 0.000 1.018 8 R CA -0.990 55.119 56.100 0.015 0.000 1.072 8 R CB -0.154 30.152 30.300 0.009 0.000 0.953 8 R HN 0.366 nan 8.270 nan 0.000 0.419 9 P HA 0.090 nan 4.420 nan 0.000 0.268 9 P C -0.775 176.526 177.300 0.002 0.000 1.541 9 P CA 0.209 63.312 63.100 0.004 0.000 1.093 9 P CB 0.274 31.970 31.700 -0.006 0.000 1.551 10 L N 4.224 125.451 121.223 0.007 0.000 2.295 10 L HA 0.562 4.904 4.340 0.003 0.000 0.285 10 L C 0.841 177.714 176.870 0.005 0.000 1.035 10 L CA -0.976 53.866 54.840 0.004 0.000 0.806 10 L CB 1.812 43.875 42.059 0.006 0.000 1.214 10 L HN 0.160 nan 8.230 nan 0.000 0.426 11 V N -0.542 119.373 119.914 0.002 0.000 3.141 11 V HA 0.676 4.798 4.120 0.003 0.000 0.312 11 V C -0.181 175.916 176.094 0.004 0.000 1.157 11 V CA -0.594 61.708 62.300 0.004 0.000 1.041 11 V CB 2.013 33.837 31.823 0.001 0.000 1.071 11 V HN 0.650 nan 8.190 nan 0.000 0.441 12 T N 3.601 118.160 114.554 0.008 0.000 2.795 12 T HA 0.752 5.104 4.350 0.003 0.000 0.282 12 T C -0.119 174.587 174.700 0.010 0.000 0.980 12 T CA -0.084 62.020 62.100 0.007 0.000 1.012 12 T CB 0.904 69.778 68.868 0.009 0.000 0.936 12 T HN 0.973 nan 8.240 nan 0.000 0.457 13 I N -0.517 120.056 120.570 0.005 0.000 2.957 13 I HA 0.766 4.938 4.170 0.003 0.000 0.310 13 I C -0.792 175.327 176.117 0.003 0.000 1.063 13 I CA -1.275 60.029 61.300 0.007 0.000 1.033 13 I CB 2.306 40.307 38.000 0.003 0.000 1.230 13 I HN 0.362 nan 8.210 nan 0.000 0.447 14 K N 4.635 125.037 120.400 0.004 0.000 2.450 14 K HA 0.665 4.987 4.320 0.003 0.000 0.257 14 K C -1.840 174.756 176.600 -0.007 0.000 0.953 14 K CA -0.649 55.637 56.287 -0.002 0.000 0.844 14 K CB 2.012 34.513 32.500 0.002 0.000 1.103 14 K HN 0.810 nan 8.250 nan 0.000 0.429 15 I N 2.441 123.001 120.570 -0.017 0.000 2.607 15 I HA 0.350 4.522 4.170 0.003 0.000 0.290 15 I C 0.287 176.382 176.117 -0.037 0.000 1.129 15 I CA -0.040 61.245 61.300 -0.026 0.000 1.042 15 I CB 1.788 39.768 38.000 -0.033 0.000 1.242 15 I HN 0.863 nan 8.210 nan 0.000 0.421 16 G N 4.854 113.630 108.800 -0.040 0.000 2.356 16 G HA2 -0.143 3.819 3.960 0.003 0.000 0.296 16 G HA3 -0.143 3.819 3.960 0.003 0.000 0.296 16 G C 1.012 175.892 174.900 -0.033 0.000 1.022 16 G CA 0.581 45.654 45.100 -0.045 0.000 0.961 16 G HN 2.101 nan 8.290 nan 0.000 0.510 17 G N -1.985 106.801 108.800 -0.023 0.000 2.166 17 G HA2 -0.256 3.706 3.960 0.003 0.000 0.260 17 G HA3 -0.256 3.706 3.960 0.003 0.000 0.260 17 G C 0.193 175.082 174.900 -0.018 0.000 0.986 17 G CA 1.192 46.281 45.100 -0.018 0.000 0.683 17 G HN 1.202 nan 8.290 nan 0.000 0.527 18 Q N -0.879 118.908 119.800 -0.022 0.000 2.337 18 Q HA 0.698 5.040 4.340 0.003 0.000 0.266 18 Q C -0.146 175.844 176.000 -0.017 0.000 1.023 18 Q CA -0.803 54.987 55.803 -0.021 0.000 0.829 18 Q CB 2.108 30.829 28.738 -0.029 0.000 1.306 18 Q HN 0.281 nan 8.270 nan 0.000 0.449 19 L N 2.727 123.942 121.223 -0.013 0.000 2.264 19 L HA 0.496 4.838 4.340 0.003 0.000 0.289 19 L C -0.323 176.541 176.870 -0.010 0.000 1.044 19 L CA -0.227 54.608 54.840 -0.009 0.000 0.807 19 L CB 0.764 42.820 42.059 -0.005 0.000 1.192 19 L HN 0.425 nan 8.230 nan 0.000 0.425 20 K N 2.577 122.971 120.400 -0.009 0.000 2.443 20 K HA 0.424 4.746 4.320 0.003 0.000 0.251 20 K C -1.084 175.512 176.600 -0.007 0.000 0.972 20 K CA -0.871 55.409 56.287 -0.010 0.000 0.833 20 K CB 2.914 35.405 32.500 -0.015 0.000 1.317 20 K HN 0.434 nan 8.250 nan 0.000 0.441 21 E N 0.927 121.124 120.200 -0.006 0.000 2.231 21 E HA 0.565 4.917 4.350 0.003 0.000 0.277 21 E C -1.497 175.100 176.600 -0.006 0.000 0.999 21 E CA -0.565 55.833 56.400 -0.004 0.000 0.827 21 E CB 1.361 31.059 29.700 -0.003 0.000 1.101 21 E HN 0.632 nan 8.360 nan 0.000 0.393 22 A N 3.574 126.391 122.820 -0.005 0.000 2.587 22 A HA 0.489 4.811 4.320 0.003 0.000 0.293 22 A C -1.859 175.720 177.584 -0.007 0.000 1.087 22 A CA -0.784 51.249 52.037 -0.007 0.000 0.692 22 A CB 1.332 20.327 19.000 -0.008 0.000 1.291 22 A HN 0.535 nan 8.150 nan 0.000 0.407 23 L N 1.515 122.733 121.223 -0.009 0.000 2.264 23 L HA 0.560 4.902 4.340 0.003 0.000 0.289 23 L C -0.798 176.064 176.870 -0.014 0.000 1.044 23 L CA -0.248 54.585 54.840 -0.011 0.000 0.807 23 L CB 0.512 42.564 42.059 -0.012 0.000 1.192 23 L HN 0.562 nan 8.230 nan 0.000 0.425 24 L N 5.140 126.354 121.223 -0.015 0.000 2.407 24 L HA 0.248 4.590 4.340 0.003 0.000 0.282 24 L C -0.364 176.494 176.870 -0.020 0.000 1.110 24 L CA 0.039 54.868 54.840 -0.019 0.000 0.863 24 L CB 0.130 42.176 42.059 -0.022 0.000 1.207 24 L HN 0.600 nan 8.230 nan 0.000 0.454 25 D N 1.801 122.190 120.400 -0.019 0.000 2.461 25 D HA 0.118 4.760 4.640 0.003 0.000 0.240 25 D C 1.178 177.466 176.300 -0.020 0.000 1.094 25 D CA -0.450 53.537 54.000 -0.021 0.000 0.868 25 D CB 1.467 42.253 40.800 -0.022 0.000 1.062 25 D HN 0.548 nan 8.370 nan 0.000 0.530 26 T N -0.076 114.465 114.554 -0.021 0.000 3.051 26 T HA 0.031 4.383 4.350 0.003 0.000 0.269 26 T C 1.653 176.342 174.700 -0.017 0.000 1.127 26 T CA 0.592 62.682 62.100 -0.016 0.000 1.107 26 T CB 0.069 68.928 68.868 -0.014 0.000 0.898 26 T HN 0.320 nan 8.240 nan 0.000 0.517 27 G N 0.506 109.292 108.800 -0.023 0.000 3.042 27 G HA2 0.512 4.474 3.960 0.003 0.000 0.212 27 G HA3 0.512 4.474 3.960 0.003 0.000 0.212 27 G C 0.418 175.302 174.900 -0.026 0.000 1.166 27 G CA 0.015 45.099 45.100 -0.026 0.000 0.767 27 G HN 0.795 nan 8.290 nan 0.000 0.546 28 A N 0.460 123.267 122.820 -0.022 0.000 2.271 28 A HA 0.528 4.850 4.320 0.003 0.000 0.317 28 A C 0.702 178.279 177.584 -0.012 0.000 1.245 28 A CA -0.501 51.524 52.037 -0.021 0.000 0.857 28 A CB 0.877 19.865 19.000 -0.020 0.000 1.175 28 A HN 0.052 nan 8.150 nan 0.000 0.512 29 D N 1.041 121.436 120.400 -0.009 0.000 2.144 29 D HA -0.062 4.580 4.640 0.003 0.000 0.200 29 D C -0.003 176.301 176.300 0.006 0.000 0.978 29 D CA 1.519 55.519 54.000 0.000 0.000 0.833 29 D CB 0.310 41.113 40.800 0.004 0.000 0.961 29 D HN 0.617 nan 8.370 nan 0.000 0.470 30 D N -0.456 119.947 120.400 0.005 0.000 2.450 30 D HA 0.233 4.875 4.640 0.003 0.000 0.238 30 D C -0.442 175.863 176.300 0.009 0.000 1.020 30 D CA -0.304 53.703 54.000 0.013 0.000 1.010 30 D CB 1.934 42.748 40.800 0.022 0.000 1.342 30 D HN -0.265 nan 8.370 nan 0.000 0.530 31 T N 0.609 115.173 114.554 0.016 0.000 2.743 31 T HA 0.379 4.731 4.350 0.003 0.000 0.293 31 T C -0.407 174.304 174.700 0.018 0.000 0.945 31 T CA -0.381 61.727 62.100 0.013 0.000 1.030 31 T CB 0.726 69.603 68.868 0.015 0.000 0.912 31 T HN 0.154 nan 8.240 nan 0.000 0.483 32 V N 6.726 126.644 119.914 0.008 0.000 2.577 32 V HA 0.713 4.835 4.120 0.003 0.000 0.303 32 V C -1.398 174.695 176.094 -0.002 0.000 1.042 32 V CA -0.773 61.532 62.300 0.009 0.000 0.872 32 V CB 1.085 32.910 31.823 0.004 0.000 0.998 32 V HN 0.780 nan 8.190 nan 0.000 0.423 33 L N 4.629 125.850 121.223 -0.004 0.000 2.333 33 L HA 0.656 4.998 4.340 0.003 0.000 0.269 33 L C 0.399 177.257 176.870 -0.020 0.000 1.010 33 L CA -0.850 53.981 54.840 -0.015 0.000 0.818 33 L CB 2.009 44.054 42.059 -0.024 0.000 1.306 33 L HN 0.611 nan 8.230 nan 0.000 0.430 34 E N 0.855 121.041 120.200 -0.023 0.000 2.442 34 E HA 0.002 4.354 4.350 0.003 0.000 0.260 34 E C -0.459 176.120 176.600 -0.035 0.000 1.148 34 E CA -0.418 55.966 56.400 -0.026 0.000 0.976 34 E CB 0.407 30.093 29.700 -0.023 0.000 0.967 34 E HN 0.341 nan 8.360 nan 0.000 0.454 35 E N 1.585 121.763 120.200 -0.037 0.000 2.820 35 E HA -0.096 4.256 4.350 0.003 0.000 0.251 35 E C -0.028 176.539 176.600 -0.055 0.000 0.944 35 E CA 1.070 57.441 56.400 -0.048 0.000 0.955 35 E CB -0.055 29.619 29.700 -0.043 0.000 0.904 35 E HN 0.396 nan 8.360 nan 0.000 0.513 36 M N -0.292 119.263 119.600 -0.075 0.000 2.732 36 M HA 0.370 4.852 4.480 0.003 0.000 0.272 36 M C -0.772 175.453 176.300 -0.126 0.000 1.203 36 M CA -0.888 54.358 55.300 -0.089 0.000 0.841 36 M CB 1.988 34.533 32.600 -0.093 0.000 1.685 36 M HN 0.112 nan 8.290 nan 0.000 0.492 37 S N 1.076 116.702 115.700 -0.122 0.000 2.554 37 S HA 0.849 5.321 4.470 0.003 0.000 0.278 37 S C -1.066 173.391 174.600 -0.238 0.000 1.242 37 S CA -0.617 57.499 58.200 -0.141 0.000 1.051 37 S CB 0.602 63.758 63.200 -0.072 0.000 0.986 37 S HN 0.628 nan 8.310 nan 0.000 0.502 38 L N 4.887 125.889 121.223 -0.369 0.000 2.445 38 L HA 0.552 4.894 4.340 0.003 0.000 0.262 38 L C -2.163 174.577 176.870 -0.216 0.000 0.974 38 L CA -1.986 52.562 54.840 -0.486 0.000 0.822 38 L CB 2.574 43.955 42.059 -1.130 0.000 1.339 38 L HN 0.575 nan 8.230 nan 0.000 0.409 39 P HA 0.401 nan 4.420 nan 0.000 0.274 39 P C 0.004 177.416 177.300 0.186 0.000 1.237 39 P CA 0.314 63.452 63.100 0.064 0.000 0.793 39 P CB 1.402 33.121 31.700 0.032 0.000 0.977 40 G N 0.984 109.906 108.800 0.202 0.000 2.685 40 G HA2 -0.134 3.828 3.960 0.003 0.000 0.387 40 G HA3 -0.134 3.828 3.960 0.003 0.000 0.387 40 G C -0.733 174.337 174.900 0.284 0.000 1.324 40 G CA -0.815 44.416 45.100 0.219 0.000 0.878 40 G HN 0.713 nan 8.290 nan 0.000 0.527 41 R N -0.434 120.165 120.500 0.164 0.000 2.577 41 R HA 0.677 5.019 4.340 0.003 0.000 0.269 41 R C 0.261 176.576 176.300 0.026 0.000 1.084 41 R CA 0.190 56.317 56.100 0.045 0.000 1.163 41 R CB 0.863 31.126 30.300 -0.061 0.000 1.100 41 R HN 0.814 nan 8.270 nan 0.000 0.547 42 W N -0.144 121.008 121.300 -0.248 0.000 3.118 42 W HA 0.513 5.174 4.660 0.003 0.000 0.328 42 W C -1.593 174.773 176.519 -0.255 0.000 1.239 42 W CA -0.950 56.125 57.345 -0.451 0.000 1.176 42 W CB 0.882 29.734 29.460 -1.015 0.000 1.433 42 W HN 0.304 nan 8.180 nan 0.000 0.562 43 K N 2.519 122.952 120.400 0.054 0.000 2.316 43 K HA 0.459 4.781 4.320 0.003 0.000 0.251 43 K C -2.494 174.268 176.600 0.270 0.000 0.934 43 K CA -1.757 54.528 56.287 -0.004 0.000 0.802 43 K CB 3.007 35.487 32.500 -0.033 0.000 1.171 43 K HN 0.072 nan 8.250 nan 0.000 0.426 44 P HA 0.144 nan 4.420 nan 0.000 0.275 44 P C -1.100 176.285 177.300 0.143 0.000 1.227 44 P CA -0.157 63.117 63.100 0.289 0.000 0.781 44 P CB 1.117 32.971 31.700 0.257 0.000 0.906 45 K N 2.159 122.632 120.400 0.121 0.000 2.512 45 K HA 0.630 4.952 4.320 0.003 0.000 0.263 45 K C -1.473 175.186 176.600 0.098 0.000 0.966 45 K CA -1.084 55.259 56.287 0.093 0.000 0.851 45 K CB 1.899 34.449 32.500 0.084 0.000 1.395 45 K HN 0.313 nan 8.250 nan 0.000 0.440 46 M N 4.562 124.231 119.600 0.115 0.000 2.253 46 M HA 0.475 4.957 4.480 0.003 0.000 0.314 46 M C -1.265 175.185 176.300 0.250 0.000 1.019 46 M CA -0.659 54.744 55.300 0.173 0.000 0.932 46 M CB 1.237 33.921 32.600 0.141 0.000 1.606 46 M HN 0.519 nan 8.290 nan 0.000 0.430 47 I N 1.185 121.889 120.570 0.223 0.000 2.689 47 I HA 1.081 5.253 4.170 0.003 0.000 0.299 47 I C -0.338 175.679 176.117 -0.168 0.000 1.059 47 I CA -0.721 60.634 61.300 0.092 0.000 1.055 47 I CB 2.139 40.145 38.000 0.010 0.000 1.243 47 I HN 0.702 nan 8.210 nan 0.000 0.425 48 G N 1.893 110.285 108.800 -0.680 0.000 2.725 48 G HA2 0.863 4.825 3.960 0.003 0.000 0.288 48 G HA3 0.863 4.825 3.960 0.003 0.000 0.288 48 G C -0.814 173.660 174.900 -0.710 0.000 1.399 48 G CA -0.455 43.846 45.100 -1.330 0.000 0.859 48 G HN 1.208 nan 8.290 nan 0.000 0.479 49 G N -1.208 107.263 108.800 -0.549 0.000 2.498 49 G HA2 0.370 4.332 3.960 0.003 0.000 0.181 49 G HA3 0.370 4.332 3.960 0.003 0.000 0.181 49 G C -1.010 173.781 174.900 -0.182 0.000 1.169 49 G CA -0.699 44.236 45.100 -0.276 0.000 0.992 49 G HN 0.683 nan 8.290 nan 0.000 0.490 50 I N 2.433 122.935 120.570 -0.112 0.000 2.741 50 I HA 0.313 4.485 4.170 0.003 0.000 0.288 50 I C 1.813 177.892 176.117 -0.062 0.000 1.192 50 I CA 2.215 63.473 61.300 -0.069 0.000 1.426 50 I CB -0.240 37.729 38.000 -0.051 0.000 1.367 50 I HN 1.829 nan 8.210 nan 0.000 0.563 51 G N 4.160 112.940 108.800 -0.034 0.000 2.284 51 G HA2 -0.066 3.896 3.960 0.003 0.000 0.230 51 G HA3 -0.066 3.896 3.960 0.003 0.000 0.230 51 G C 0.612 175.515 174.900 0.006 0.000 1.021 51 G CA 0.064 45.156 45.100 -0.014 0.000 0.619 51 G HN 1.649 nan 8.290 nan 0.000 0.510 52 G N -1.136 107.647 108.800 -0.027 0.000 2.295 52 G HA2 0.420 4.382 3.960 0.003 0.000 0.195 52 G HA3 0.420 4.382 3.960 0.003 0.000 0.195 52 G C -0.591 174.267 174.900 -0.070 0.000 1.269 52 G CA -0.057 45.078 45.100 0.058 0.000 1.170 52 G HN 1.117 nan 8.290 nan 0.000 0.511 53 F N 0.856 120.807 119.950 0.003 0.000 2.523 53 F HA 0.863 5.390 4.527 -0.000 0.000 0.329 53 F C 0.906 176.708 175.800 0.004 0.000 1.061 53 F CA -0.470 57.532 58.000 0.004 0.000 0.967 53 F CB 1.878 40.882 39.000 0.006 0.000 1.218 53 F HN 0.668 nan 8.300 nan 0.000 0.480 54 I N -0.943 119.737 120.570 0.184 0.000 2.802 54 I HA 0.542 4.714 4.170 0.003 0.000 0.298 54 I C -1.263 174.919 176.117 0.108 0.000 1.176 54 I CA -1.118 60.245 61.300 0.105 0.000 1.025 54 I CB 2.303 40.330 38.000 0.044 0.000 1.243 54 I HN 0.472 nan 8.210 nan 0.000 0.424 55 K N 4.205 124.650 120.400 0.075 0.000 2.143 55 K HA 0.733 5.055 4.320 0.003 0.000 0.272 55 K C -0.813 175.807 176.600 0.035 0.000 1.001 55 K CA -0.551 55.775 56.287 0.066 0.000 0.915 55 K CB 1.622 34.156 32.500 0.055 0.000 1.047 55 K HN 0.697 nan 8.250 nan 0.000 0.458 56 V N 0.349 120.285 119.914 0.036 0.000 3.181 56 V HA 0.616 4.737 4.120 0.003 0.000 0.308 56 V C -1.197 174.888 176.094 -0.016 0.000 1.214 56 V CA -1.282 61.019 62.300 0.000 0.000 1.053 56 V CB 1.820 33.656 31.823 0.022 0.000 1.069 56 V HN 0.796 nan 8.190 nan 0.000 0.441 57 R N 1.440 121.883 120.500 -0.096 0.000 2.294 57 R HA 0.499 4.841 4.340 0.003 0.000 0.319 57 R C -0.626 175.652 176.300 -0.037 0.000 0.984 57 R CA -0.436 55.553 56.100 -0.185 0.000 0.861 57 R CB 1.745 31.606 30.300 -0.733 0.000 1.104 57 R HN 0.884 nan 8.270 nan 0.000 0.451 58 Q N 3.435 123.253 119.800 0.029 0.000 2.303 58 Q HA 0.198 4.540 4.340 0.003 0.000 0.257 58 Q C -1.448 174.535 176.000 -0.028 0.000 0.941 58 Q CA -0.404 55.433 55.803 0.056 0.000 0.931 58 Q CB 0.733 29.515 28.738 0.074 0.000 1.215 58 Q HN 0.526 nan 8.270 nan 0.000 0.437 59 Y N 2.556 122.926 120.300 0.118 0.000 2.341 59 Y HA 0.325 4.877 4.550 0.003 0.000 0.338 59 Y C -0.232 175.714 175.900 0.077 0.000 0.965 59 Y CA -0.815 57.355 58.100 0.117 0.000 1.108 59 Y CB 1.571 40.082 38.460 0.085 0.000 1.180 59 Y HN 0.605 nan 8.280 nan 0.000 0.458 60 D N 1.893 122.412 120.400 0.199 0.000 2.326 60 D HA 0.220 4.862 4.640 0.003 0.000 0.251 60 D C -0.444 175.926 176.300 0.117 0.000 1.023 60 D CA -0.430 53.646 54.000 0.127 0.000 0.966 60 D CB 1.173 42.023 40.800 0.082 0.000 1.156 60 D HN 0.577 nan 8.370 nan 0.000 0.494 61 Q N -0.295 119.553 119.800 0.081 0.000 2.452 61 Q HA -0.163 4.178 4.340 0.003 0.000 0.318 61 Q C -0.647 175.391 176.000 0.063 0.000 1.386 61 Q CA 0.401 56.242 55.803 0.064 0.000 0.872 61 Q CB -0.945 27.828 28.738 0.058 0.000 1.151 61 Q HN 0.313 nan 8.270 nan 0.000 0.417 62 I N 0.975 121.581 120.570 0.060 0.000 2.377 62 I HA 0.353 4.525 4.170 0.003 0.000 0.293 62 I C 0.430 176.562 176.117 0.025 0.000 0.987 62 I CA -0.793 60.530 61.300 0.039 0.000 1.185 62 I CB 1.406 39.426 38.000 0.033 0.000 1.341 62 I HN 0.300 nan 8.210 nan 0.000 0.455 63 L N 7.254 128.485 121.223 0.014 0.000 2.350 63 L HA 0.556 4.898 4.340 0.003 0.000 0.275 63 L C -0.808 176.066 176.870 0.007 0.000 1.099 63 L CA -0.137 54.711 54.840 0.013 0.000 0.808 63 L CB 0.879 42.945 42.059 0.011 0.000 1.149 63 L HN 0.463 nan 8.230 nan 0.000 0.442 64 I N 3.908 124.486 120.570 0.013 0.000 2.752 64 I HA 0.269 4.441 4.170 0.003 0.000 0.295 64 I C -1.060 175.071 176.117 0.023 0.000 1.219 64 I CA -0.597 60.709 61.300 0.011 0.000 1.030 64 I CB 2.426 40.431 38.000 0.009 0.000 1.259 64 I HN 0.579 nan 8.210 nan 0.000 0.423 65 E N 6.678 126.892 120.200 0.022 0.000 2.092 65 E HA 0.543 4.895 4.350 0.003 0.000 0.271 65 E C -1.438 175.188 176.600 0.044 0.000 0.919 65 E CA -0.470 55.952 56.400 0.037 0.000 0.760 65 E CB 1.096 30.812 29.700 0.026 0.000 1.106 65 E HN 0.423 nan 8.360 nan 0.000 0.408 66 I N 4.438 125.048 120.570 0.066 0.000 2.362 66 I HA 0.173 4.345 4.170 0.003 0.000 0.289 66 I C 0.163 176.338 176.117 0.097 0.000 0.994 66 I CA -1.013 60.318 61.300 0.051 0.000 1.158 66 I CB 1.344 39.352 38.000 0.013 0.000 1.315 66 I HN 0.761 nan 8.210 nan 0.000 0.451 67 C N 4.682 124.029 119.300 0.079 0.000 4.185 67 C HA -0.167 4.295 4.460 0.003 0.000 0.297 67 C C 1.549 176.682 174.990 0.239 0.000 1.463 67 C CA 0.507 59.595 59.018 0.116 0.000 2.032 67 C CB -2.755 25.021 27.740 0.060 0.000 1.282 67 C HN 1.343 nan 8.230 nan 0.000 0.770 68 G N -1.587 107.309 108.800 0.161 0.000 2.175 68 G HA2 -0.220 3.742 3.960 0.003 0.000 0.244 68 G HA3 -0.220 3.742 3.960 0.003 0.000 0.244 68 G C -0.373 174.541 174.900 0.023 0.000 0.982 68 G CA 0.531 45.679 45.100 0.081 0.000 0.641 68 G HN 0.882 nan 8.290 nan 0.000 0.527 69 H N 0.784 119.855 119.070 0.002 0.000 2.556 69 H HA 0.540 5.098 4.556 0.004 0.000 0.310 69 H C 0.244 175.574 175.328 0.003 0.000 1.057 69 H CA -0.373 55.677 56.048 0.003 0.000 1.264 69 H CB 0.983 30.747 29.762 0.004 0.000 1.404 69 H HN 0.178 nan 8.280 nan 0.000 0.462 70 K N 2.712 123.158 120.400 0.076 0.000 2.292 70 K HA 0.550 4.872 4.320 0.003 0.000 0.290 70 K C -0.356 176.276 176.600 0.054 0.000 1.083 70 K CA -0.379 55.937 56.287 0.049 0.000 0.918 70 K CB 0.763 33.274 32.500 0.019 0.000 1.089 70 K HN 0.614 nan 8.250 nan 0.000 0.473 71 A N 4.063 126.914 122.820 0.051 0.000 2.356 71 A HA 0.695 5.017 4.320 0.003 0.000 0.323 71 A C -0.549 177.054 177.584 0.031 0.000 1.119 71 A CA -0.862 51.200 52.037 0.043 0.000 0.790 71 A CB 0.813 19.838 19.000 0.043 0.000 1.273 71 A HN 0.671 nan 8.150 nan 0.000 0.452 72 I N 0.820 121.408 120.570 0.030 0.000 2.474 72 I HA 0.696 4.868 4.170 0.003 0.000 0.294 72 I C 0.601 176.737 176.117 0.031 0.000 1.005 72 I CA -0.131 61.186 61.300 0.029 0.000 1.113 72 I CB 2.205 40.222 38.000 0.028 0.000 1.289 72 I HN 0.905 nan 8.210 nan 0.000 0.436 73 G N 2.961 111.782 108.800 0.035 0.000 2.430 73 G HA2 0.291 4.253 3.960 0.003 0.000 0.300 73 G HA3 0.291 4.253 3.960 0.003 0.000 0.300 73 G C -1.312 173.620 174.900 0.053 0.000 1.330 73 G CA -0.562 44.562 45.100 0.039 0.000 0.813 73 G HN 0.359 nan 8.290 nan 0.000 0.487 74 T N 0.018 114.606 114.554 0.056 0.000 2.907 74 T HA 0.519 4.871 4.350 0.003 0.000 0.298 74 T C -0.253 174.494 174.700 0.078 0.000 1.017 74 T CA 0.078 62.224 62.100 0.077 0.000 1.118 74 T CB 1.278 70.186 68.868 0.067 0.000 0.948 74 T HN 0.610 nan 8.240 nan 0.000 0.531 75 V N 4.778 124.761 119.914 0.115 0.000 2.577 75 V HA 0.408 4.530 4.120 0.003 0.000 0.303 75 V C -0.413 175.775 176.094 0.156 0.000 1.042 75 V CA -0.849 61.512 62.300 0.102 0.000 0.872 75 V CB 1.682 33.544 31.823 0.064 0.000 0.998 75 V HN 0.694 nan 8.190 nan 0.000 0.423 76 L N 5.164 126.449 121.223 0.104 0.000 2.309 76 L HA 0.718 5.060 4.340 0.003 0.000 0.282 76 L C -0.644 176.273 176.870 0.078 0.000 1.036 76 L CA -0.822 54.080 54.840 0.104 0.000 0.806 76 L CB 1.803 43.899 42.059 0.062 0.000 1.220 76 L HN 0.326 nan 8.230 nan 0.000 0.429 77 V N 1.914 121.880 119.914 0.087 0.000 2.487 77 V HA 0.929 5.050 4.120 0.003 0.000 0.298 77 V C 0.337 176.424 176.094 -0.012 0.000 1.028 77 V CA -0.264 62.054 62.300 0.030 0.000 0.860 77 V CB 1.405 33.252 31.823 0.040 0.000 0.991 77 V HN 1.012 nan 8.190 nan 0.000 0.427 78 G N 4.607 113.395 108.800 -0.020 0.000 2.489 78 G HA2 0.495 4.457 3.960 0.003 0.000 0.305 78 G HA3 0.495 4.457 3.960 0.003 0.000 0.305 78 G C -3.054 171.834 174.900 -0.021 0.000 1.311 78 G CA -0.562 44.523 45.100 -0.026 0.000 0.813 78 G HN 0.391 nan 8.290 nan 0.000 0.480 79 P HA 0.151 nan 4.420 nan 0.000 0.228 79 P C 0.359 177.653 177.300 -0.010 0.000 1.748 79 P CA 0.325 63.418 63.100 -0.011 0.000 0.909 79 P CB -0.319 31.377 31.700 -0.006 0.000 1.882 80 T N 1.752 116.298 114.554 -0.012 0.000 2.897 80 T HA 0.226 4.578 4.350 0.003 0.000 0.294 80 T C -1.057 173.634 174.700 -0.014 0.000 1.004 80 T CA -1.793 60.298 62.100 -0.014 0.000 1.106 80 T CB 0.613 69.472 68.868 -0.016 0.000 0.949 80 T HN 0.073 nan 8.240 nan 0.000 0.520 81 P HA 0.139 nan 4.420 nan 0.000 0.237 81 P C -0.295 176.997 177.300 -0.013 0.000 1.178 81 P CA 0.240 63.332 63.100 -0.013 0.000 0.766 81 P CB 0.223 31.915 31.700 -0.013 0.000 0.876 82 V N 0.056 119.961 119.914 -0.015 0.000 3.012 82 V HA 0.236 4.358 4.120 0.003 0.000 0.307 82 V C -0.464 175.621 176.094 -0.015 0.000 1.166 82 V CA -1.015 61.277 62.300 -0.014 0.000 0.974 82 V CB 2.150 33.965 31.823 -0.014 0.000 1.040 82 V HN -0.122 nan 8.190 nan 0.000 0.428 83 N N 2.930 121.622 118.700 -0.013 0.000 2.442 83 N HA 0.503 5.245 4.740 0.003 0.000 0.265 83 N C -0.822 174.681 175.510 -0.013 0.000 1.138 83 N CA 0.139 53.181 53.050 -0.013 0.000 0.956 83 N CB 1.161 39.639 38.487 -0.013 0.000 1.067 83 N HN 0.549 nan 8.380 nan 0.000 0.474 84 I N 3.106 123.669 120.570 -0.012 0.000 2.406 84 I HA 0.297 4.469 4.170 0.003 0.000 0.290 84 I C -0.177 175.935 176.117 -0.009 0.000 0.999 84 I CA -0.745 60.547 61.300 -0.012 0.000 1.124 84 I CB 1.708 39.699 38.000 -0.015 0.000 1.289 84 I HN 0.159 nan 8.210 nan 0.000 0.441 85 I N 5.526 126.090 120.570 -0.010 0.000 2.297 85 I HA 0.340 4.512 4.170 0.003 0.000 0.291 85 I C 0.874 176.986 176.117 -0.009 0.000 1.033 85 I CA 0.082 61.377 61.300 -0.009 0.000 1.253 85 I CB 0.519 38.512 38.000 -0.012 0.000 1.396 85 I HN 0.628 nan 8.210 nan 0.000 0.476 86 G N 5.838 114.635 108.800 -0.005 0.000 2.537 86 G HA2 0.349 4.311 3.960 0.003 0.000 0.297 86 G HA3 0.349 4.311 3.960 0.003 0.000 0.297 86 G C 0.910 175.808 174.900 -0.004 0.000 1.310 86 G CA -0.502 44.595 45.100 -0.005 0.000 1.027 86 G HN 0.567 nan 8.290 nan 0.000 0.505 87 R N 0.136 120.634 120.500 -0.003 0.000 2.120 87 R HA -0.127 4.215 4.340 0.003 0.000 0.234 87 R C 2.354 178.656 176.300 0.003 0.000 1.123 87 R CA 1.398 57.497 56.100 -0.001 0.000 0.975 87 R CB -0.163 30.137 30.300 0.000 0.000 0.866 87 R HN 0.710 nan 8.270 nan 0.000 0.446 88 N N 1.062 119.766 118.700 0.008 0.000 2.364 88 N HA -0.178 4.564 4.740 0.003 0.000 0.183 88 N C 1.456 176.974 175.510 0.012 0.000 1.022 88 N CA 1.323 54.381 53.050 0.013 0.000 0.883 88 N CB -0.098 38.400 38.487 0.019 0.000 0.965 88 N HN 0.305 nan 8.380 nan 0.000 0.438 89 L N -0.276 120.952 121.223 0.008 0.000 2.537 89 L HA 0.240 4.582 4.340 0.003 0.000 0.224 89 L C 2.328 179.195 176.870 -0.004 0.000 1.065 89 L CA -0.038 54.806 54.840 0.007 0.000 0.860 89 L CB -0.042 42.022 42.059 0.008 0.000 1.086 89 L HN -0.025 nan 8.230 nan 0.000 0.482 90 L N 0.294 121.511 121.223 -0.010 0.000 2.083 90 L HA -0.181 4.161 4.340 0.003 0.000 0.209 90 L C 2.819 179.676 176.870 -0.021 0.000 1.083 90 L CA 1.961 56.786 54.840 -0.024 0.000 0.752 90 L CB -0.948 41.098 42.059 -0.021 0.000 0.899 90 L HN 0.448 nan 8.230 nan 0.000 0.433 91 T N -3.485 111.064 114.554 -0.008 0.000 2.746 91 T HA -0.216 4.136 4.350 0.003 0.000 0.267 91 T C 1.832 176.533 174.700 0.002 0.000 1.039 91 T CA 0.800 62.898 62.100 -0.003 0.000 1.142 91 T CB -0.300 68.571 68.868 0.004 0.000 0.866 91 T HN 0.215 nan 8.240 nan 0.000 0.444 92 Q N 1.528 121.332 119.800 0.007 0.000 2.234 92 Q HA 0.032 4.374 4.340 0.003 0.000 0.206 92 Q C 2.370 178.387 176.000 0.028 0.000 0.980 92 Q CA 1.176 56.991 55.803 0.020 0.000 0.869 92 Q CB -0.606 28.146 28.738 0.025 0.000 0.912 92 Q HN 0.916 nan 8.270 nan 0.000 0.436 93 I N -4.464 116.105 120.570 -0.002 0.000 3.875 93 I HA 0.380 4.552 4.170 0.003 0.000 0.329 93 I C 0.773 176.860 176.117 -0.050 0.000 1.295 93 I CA 0.429 61.711 61.300 -0.031 0.000 1.129 93 I CB -0.141 37.752 38.000 -0.177 0.000 1.008 93 I HN 0.093 nan 8.210 nan 0.000 0.413 94 G N 1.886 110.674 108.800 -0.018 0.000 2.246 94 G HA2 -0.315 3.647 3.960 0.003 0.000 0.273 94 G HA3 -0.315 3.647 3.960 0.003 0.000 0.273 94 G C 0.178 175.058 174.900 -0.033 0.000 1.055 94 G CA 0.169 45.262 45.100 -0.013 0.000 0.851 94 G HN 0.625 nan 8.290 nan 0.000 0.500 95 C N 2.025 121.296 119.300 -0.047 0.000 2.499 95 C HA 0.795 5.257 4.460 0.003 0.000 0.386 95 C C 1.170 176.147 174.990 -0.021 0.000 1.293 95 C CA 0.640 59.630 59.018 -0.046 0.000 1.884 95 C CB -0.588 27.118 27.740 -0.057 0.000 2.509 95 C HN 1.025 nan 8.230 nan 0.000 0.566 96 T N 4.845 119.391 114.554 -0.014 0.000 2.916 96 T HA 0.626 4.978 4.350 0.003 0.000 0.292 96 T C -0.925 173.784 174.700 0.015 0.000 1.064 96 T CA -0.929 61.171 62.100 -0.000 0.000 1.011 96 T CB 1.261 70.127 68.868 -0.003 0.000 1.152 96 T HN 0.396 nan 8.240 nan 0.000 0.510 97 L N 2.452 123.697 121.223 0.037 0.000 2.275 97 L HA 0.595 4.937 4.340 0.003 0.000 0.288 97 L C -0.714 176.221 176.870 0.109 0.000 1.046 97 L CA -0.436 54.454 54.840 0.085 0.000 0.805 97 L CB 0.600 42.729 42.059 0.117 0.000 1.193 97 L HN 0.805 nan 8.230 nan 0.000 0.426 98 N N 4.500 123.282 118.700 0.137 0.000 2.225 98 N HA 0.806 5.548 4.740 0.003 0.000 0.298 98 N C -1.071 174.578 175.510 0.232 0.000 1.076 98 N CA -0.460 52.641 53.050 0.086 0.000 0.792 98 N CB 2.120 40.615 38.487 0.012 0.000 1.498 98 N HN 0.375 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.933 119.950 -0.029 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574