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 3ok9_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.121 63.100 0.034 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 2.078 121.895 119.800 0.028 0.000 2.401 2 Q HA 0.522 4.860 4.340 -0.004 0.000 0.260 2 Q C -1.023 174.999 176.000 0.036 0.000 1.034 2 Q CA -0.419 55.401 55.803 0.028 0.000 0.737 2 Q CB 0.694 29.452 28.738 0.033 0.000 1.227 2 Q HN 0.420 nan 8.270 nan 0.000 0.488 3 I N 3.957 124.543 120.570 0.027 0.000 2.312 3 I HA 0.193 4.361 4.170 -0.004 0.000 0.291 3 I C 0.909 177.042 176.117 0.027 0.000 1.031 3 I CA -0.432 60.886 61.300 0.031 0.000 1.293 3 I CB 1.215 39.224 38.000 0.016 0.000 1.403 3 I HN 0.585 nan 8.210 nan 0.000 0.484 4 T N 3.880 118.469 114.554 0.058 0.000 2.788 4 T HA 0.445 4.793 4.350 -0.004 0.000 0.280 4 T C 0.431 175.110 174.700 -0.036 0.000 0.984 4 T CA -0.575 61.547 62.100 0.037 0.000 0.972 4 T CB 1.308 70.307 68.868 0.217 0.000 1.039 4 T HN 0.498 nan 8.240 nan 0.000 0.530 5 L N -0.285 120.794 121.223 -0.240 0.000 3.066 5 L HA 0.342 4.680 4.340 -0.004 0.000 0.265 5 L C 0.913 177.627 176.870 -0.260 0.000 1.232 5 L CA -0.560 54.138 54.840 -0.237 0.000 1.031 5 L CB -0.127 41.775 42.059 -0.260 0.000 1.379 5 L HN 0.759 nan 8.230 nan 0.000 0.563 6 W N 0.548 121.845 121.300 -0.005 0.000 2.467 6 W HA -0.006 4.652 4.660 -0.003 0.000 0.275 6 W C 1.133 177.648 176.519 -0.007 0.000 1.239 6 W CA 0.223 57.564 57.345 -0.007 0.000 1.266 6 W CB 0.273 29.731 29.460 -0.004 0.000 1.112 6 W HN -0.102 nan 8.180 nan 0.000 0.576 7 K N 0.463 120.970 120.400 0.178 0.000 2.295 7 K HA 0.381 4.699 4.320 -0.004 0.000 0.239 7 K C -0.159 176.467 176.600 0.043 0.000 0.991 7 K CA -1.205 55.141 56.287 0.098 0.000 0.845 7 K CB 0.938 33.495 32.500 0.094 0.000 1.197 7 K HN -0.180 nan 8.250 nan 0.000 0.441 8 R N 2.045 122.561 120.500 0.027 0.000 2.585 8 R HA 0.035 4.373 4.340 -0.004 0.000 0.275 8 R C -1.834 174.471 176.300 0.008 0.000 1.018 8 R CA -0.984 55.121 56.100 0.007 0.000 1.072 8 R CB -0.048 30.255 30.300 0.005 0.000 0.953 8 R HN 0.260 nan 8.270 nan 0.000 0.419 9 P HA 0.070 nan 4.420 nan 0.000 0.231 9 P C -0.742 176.559 177.300 0.001 0.000 1.811 9 P CA 0.148 63.248 63.100 0.000 0.000 1.051 9 P CB 0.116 31.810 31.700 -0.011 0.000 1.951 10 L N 2.958 124.186 121.223 0.007 0.000 2.326 10 L HA 0.466 4.804 4.340 -0.004 0.000 0.278 10 L C 0.920 177.797 176.870 0.011 0.000 1.092 10 L CA -0.716 54.128 54.840 0.007 0.000 0.810 10 L CB 1.429 43.493 42.059 0.008 0.000 1.153 10 L HN 0.118 nan 8.230 nan 0.000 0.439 11 V N -0.719 119.201 119.914 0.010 0.000 3.102 11 V HA 0.603 4.721 4.120 -0.004 0.000 0.312 11 V C -0.123 175.978 176.094 0.013 0.000 1.135 11 V CA -0.675 61.634 62.300 0.015 0.000 1.022 11 V CB 1.917 33.751 31.823 0.019 0.000 1.056 11 V HN 0.625 nan 8.190 nan 0.000 0.436 12 T N 3.968 118.532 114.554 0.017 0.000 2.817 12 T HA 0.669 5.017 4.350 -0.004 0.000 0.293 12 T C 0.023 174.732 174.700 0.015 0.000 0.964 12 T CA 0.102 62.210 62.100 0.013 0.000 1.085 12 T CB 0.505 69.380 68.868 0.012 0.000 0.921 12 T HN 0.919 nan 8.240 nan 0.000 0.502 13 I N -0.174 120.401 120.570 0.008 0.000 2.910 13 I HA 0.784 4.952 4.170 -0.004 0.000 0.310 13 I C -0.582 175.537 176.117 0.002 0.000 1.043 13 I CA -1.231 60.074 61.300 0.008 0.000 1.053 13 I CB 2.098 40.100 38.000 0.004 0.000 1.242 13 I HN 0.360 nan 8.210 nan 0.000 0.452 14 K N 4.598 124.999 120.400 0.002 0.000 2.507 14 K HA 0.670 4.988 4.320 -0.004 0.000 0.252 14 K C -1.949 174.646 176.600 -0.010 0.000 0.943 14 K CA -0.647 55.637 56.287 -0.005 0.000 0.808 14 K CB 2.291 34.789 32.500 -0.003 0.000 1.142 14 K HN 0.832 nan 8.250 nan 0.000 0.426 15 I N 2.451 123.010 120.570 -0.019 0.000 2.607 15 I HA 0.366 4.534 4.170 -0.004 0.000 0.290 15 I C 0.355 176.449 176.117 -0.037 0.000 1.129 15 I CA 0.067 61.350 61.300 -0.029 0.000 1.042 15 I CB 1.864 39.843 38.000 -0.035 0.000 1.242 15 I HN 0.874 nan 8.210 nan 0.000 0.421 16 G N 4.588 113.365 108.800 -0.040 0.000 2.283 16 G HA2 -0.149 3.809 3.960 -0.004 0.000 0.280 16 G HA3 -0.149 3.809 3.960 -0.004 0.000 0.280 16 G C 1.052 175.934 174.900 -0.029 0.000 1.029 16 G CA 0.550 45.625 45.100 -0.042 0.000 0.840 16 G HN 2.100 nan 8.290 nan 0.000 0.505 17 G N -2.058 106.729 108.800 -0.021 0.000 2.184 17 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.264 17 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.264 17 G C 0.232 175.123 174.900 -0.016 0.000 0.975 17 G CA 1.161 46.251 45.100 -0.016 0.000 0.642 17 G HN 1.167 nan 8.290 nan 0.000 0.536 18 Q N -0.349 119.439 119.800 -0.020 0.000 2.312 18 Q HA 0.666 5.004 4.340 -0.004 0.000 0.263 18 Q C 0.223 176.214 176.000 -0.015 0.000 0.995 18 Q CA -0.749 55.043 55.803 -0.018 0.000 0.853 18 Q CB 1.799 30.523 28.738 -0.024 0.000 1.300 18 Q HN 0.348 nan 8.270 nan 0.000 0.448 19 L N 2.601 123.818 121.223 -0.011 0.000 2.349 19 L HA 0.434 4.772 4.340 -0.004 0.000 0.275 19 L C -0.077 176.787 176.870 -0.010 0.000 1.115 19 L CA 0.018 54.853 54.840 -0.008 0.000 0.820 19 L CB 0.486 42.542 42.059 -0.005 0.000 1.135 19 L HN 0.460 nan 8.230 nan 0.000 0.445 20 K N 1.801 122.196 120.400 -0.008 0.000 2.509 20 K HA 0.407 4.725 4.320 -0.004 0.000 0.266 20 K C -1.234 175.363 176.600 -0.005 0.000 0.987 20 K CA -0.896 55.386 56.287 -0.009 0.000 0.868 20 K CB 2.574 35.066 32.500 -0.014 0.000 1.421 20 K HN 0.440 nan 8.250 nan 0.000 0.444 21 E N 0.773 120.971 120.200 -0.005 0.000 2.216 21 E HA 0.588 4.936 4.350 -0.004 0.000 0.279 21 E C -1.508 175.089 176.600 -0.004 0.000 0.997 21 E CA -0.575 55.824 56.400 -0.002 0.000 0.817 21 E CB 1.341 31.040 29.700 -0.002 0.000 1.096 21 E HN 0.611 nan 8.360 nan 0.000 0.393 22 A N 4.293 127.112 122.820 -0.002 0.000 2.587 22 A HA 0.480 4.798 4.320 -0.004 0.000 0.293 22 A C -1.510 176.072 177.584 -0.004 0.000 1.087 22 A CA -0.734 51.300 52.037 -0.004 0.000 0.692 22 A CB 1.202 20.199 19.000 -0.004 0.000 1.291 22 A HN 0.649 nan 8.150 nan 0.000 0.407 23 L N 1.924 123.143 121.223 -0.007 0.000 2.257 23 L HA 0.319 4.657 4.340 -0.004 0.000 0.290 23 L C -0.651 176.212 176.870 -0.012 0.000 1.044 23 L CA -0.464 54.370 54.840 -0.010 0.000 0.810 23 L CB 0.914 42.965 42.059 -0.013 0.000 1.193 23 L HN 0.618 nan 8.230 nan 0.000 0.425 24 L N 4.242 125.458 121.223 -0.012 0.000 2.515 24 L HA 0.090 4.428 4.340 -0.004 0.000 0.281 24 L C -0.099 176.759 176.870 -0.020 0.000 1.131 24 L CA 0.211 55.042 54.840 -0.016 0.000 0.905 24 L CB -0.106 41.942 42.059 -0.018 0.000 1.246 24 L HN 0.517 nan 8.230 nan 0.000 0.463 25 D N 2.016 122.405 120.400 -0.020 0.000 2.464 25 D HA 0.104 4.742 4.640 -0.004 0.000 0.243 25 D C 1.237 177.524 176.300 -0.021 0.000 1.104 25 D CA -0.393 53.593 54.000 -0.023 0.000 0.883 25 D CB 1.408 42.194 40.800 -0.022 0.000 1.050 25 D HN 0.540 nan 8.370 nan 0.000 0.524 26 T N -0.259 114.281 114.554 -0.022 0.000 3.035 26 T HA 0.010 4.358 4.350 -0.004 0.000 0.268 26 T C 1.742 176.432 174.700 -0.018 0.000 1.109 26 T CA 0.693 62.783 62.100 -0.018 0.000 1.119 26 T CB 0.037 68.897 68.868 -0.014 0.000 0.900 26 T HN 0.295 nan 8.240 nan 0.000 0.503 27 G N 0.735 109.520 108.800 -0.024 0.000 2.920 27 G HA2 0.471 4.429 3.960 -0.004 0.000 0.208 27 G HA3 0.471 4.429 3.960 -0.004 0.000 0.208 27 G C 0.446 175.330 174.900 -0.027 0.000 1.159 27 G CA 0.047 45.131 45.100 -0.027 0.000 0.784 27 G HN 0.825 nan 8.290 nan 0.000 0.535 28 A N 0.393 123.199 122.820 -0.024 0.000 2.271 28 A HA 0.537 4.855 4.320 -0.004 0.000 0.317 28 A C 0.648 178.224 177.584 -0.014 0.000 1.245 28 A CA -0.498 51.525 52.037 -0.023 0.000 0.857 28 A CB 0.907 19.894 19.000 -0.021 0.000 1.175 28 A HN 0.036 nan 8.150 nan 0.000 0.512 29 D N 0.948 121.341 120.400 -0.011 0.000 2.144 29 D HA -0.041 4.597 4.640 -0.004 0.000 0.200 29 D C 0.014 176.316 176.300 0.003 0.000 0.978 29 D CA 1.606 55.605 54.000 -0.002 0.000 0.833 29 D CB 0.258 41.059 40.800 0.003 0.000 0.961 29 D HN 0.610 nan 8.370 nan 0.000 0.470 30 D N -0.971 119.430 120.400 0.003 0.000 2.497 30 D HA 0.278 4.916 4.640 -0.004 0.000 0.243 30 D C -0.412 175.891 176.300 0.006 0.000 1.039 30 D CA -0.392 53.614 54.000 0.011 0.000 1.052 30 D CB 1.396 42.208 40.800 0.020 0.000 1.344 30 D HN -0.287 nan 8.370 nan 0.000 0.553 31 T N 0.463 115.025 114.554 0.013 0.000 2.767 31 T HA 0.502 4.850 4.350 -0.004 0.000 0.288 31 T C -0.243 174.465 174.700 0.013 0.000 0.963 31 T CA -0.437 61.669 62.100 0.010 0.000 1.019 31 T CB 0.785 69.662 68.868 0.014 0.000 0.923 31 T HN 0.037 nan 8.240 nan 0.000 0.468 32 V N 5.633 125.549 119.914 0.004 0.000 2.577 32 V HA 0.617 4.735 4.120 -0.004 0.000 0.303 32 V C -0.092 175.999 176.094 -0.006 0.000 1.042 32 V CA -1.004 61.298 62.300 0.002 0.000 0.872 32 V CB 1.364 33.184 31.823 -0.005 0.000 0.998 32 V HN 0.878 nan 8.190 nan 0.000 0.423 33 I N 0.010 120.576 120.570 -0.008 0.000 3.108 33 I HA 0.736 4.904 4.170 -0.004 0.000 0.312 33 I C -0.060 176.043 176.117 -0.024 0.000 1.095 33 I CA -0.952 60.337 61.300 -0.018 0.000 1.000 33 I CB 2.151 40.136 38.000 -0.024 0.000 1.229 33 I HN 0.522 nan 8.210 nan 0.000 0.454 34 E N 1.791 121.974 120.200 -0.028 0.000 2.392 34 E HA 0.108 4.456 4.350 -0.004 0.000 0.259 34 E C -0.660 175.916 176.600 -0.041 0.000 1.108 34 E CA -0.564 55.817 56.400 -0.031 0.000 0.916 34 E CB 0.456 30.140 29.700 -0.026 0.000 0.989 34 E HN 0.450 nan 8.360 nan 0.000 0.432 35 E N 1.824 121.999 120.200 -0.043 0.000 2.652 35 E HA -0.065 4.283 4.350 -0.004 0.000 0.255 35 E C 0.183 176.749 176.600 -0.056 0.000 0.952 35 E CA 0.967 57.335 56.400 -0.053 0.000 0.947 35 E CB 0.004 29.676 29.700 -0.046 0.000 0.912 35 E HN 0.420 nan 8.360 nan 0.000 0.489 36 M N -0.956 118.599 119.600 -0.075 0.000 2.833 36 M HA 0.342 4.819 4.480 -0.004 0.000 0.270 36 M C -1.045 175.188 176.300 -0.112 0.000 1.209 36 M CA -0.963 54.288 55.300 -0.082 0.000 0.826 36 M CB 1.827 34.376 32.600 -0.086 0.000 1.657 36 M HN 0.184 nan 8.290 nan 0.000 0.492 37 S N 1.274 116.912 115.700 -0.104 0.000 2.525 37 S HA 0.846 5.313 4.470 -0.004 0.000 0.278 37 S C -0.736 173.743 174.600 -0.202 0.000 1.234 37 S CA -0.702 57.427 58.200 -0.119 0.000 1.058 37 S CB 1.018 64.184 63.200 -0.056 0.000 0.983 37 S HN 0.679 nan 8.310 nan 0.000 0.495 38 L N 2.394 123.419 121.223 -0.330 0.000 2.371 38 L HA 0.636 4.974 4.340 -0.004 0.000 0.262 38 L C -2.270 174.482 176.870 -0.198 0.000 1.006 38 L CA -2.438 52.150 54.840 -0.420 0.000 0.818 38 L CB 2.441 43.939 42.059 -0.935 0.000 1.354 38 L HN 0.541 nan 8.230 nan 0.000 0.415 39 P HA 0.418 nan 4.420 nan 0.000 0.276 39 P C -0.043 177.365 177.300 0.180 0.000 1.244 39 P CA 0.196 63.328 63.100 0.053 0.000 0.801 39 P CB 1.322 33.041 31.700 0.032 0.000 1.006 40 G N 0.919 109.834 108.800 0.191 0.000 2.698 40 G HA2 -0.145 3.812 3.960 -0.004 0.000 0.225 40 G HA3 -0.145 3.812 3.960 -0.004 0.000 0.225 40 G C -0.755 174.306 174.900 0.268 0.000 1.345 40 G CA -0.798 44.425 45.100 0.205 0.000 0.871 40 G HN 0.708 nan 8.290 nan 0.000 0.540 41 R N -0.216 120.382 120.500 0.163 0.000 2.528 41 R HA 0.575 4.913 4.340 -0.004 0.000 0.271 41 R C 0.356 176.672 176.300 0.028 0.000 1.056 41 R CA 0.060 56.197 56.100 0.062 0.000 1.117 41 R CB 0.911 31.184 30.300 -0.045 0.000 1.085 41 R HN 0.733 nan 8.270 nan 0.000 0.530 42 W N 0.960 122.090 121.300 -0.284 0.000 2.902 42 W HA 0.553 5.210 4.660 -0.004 0.000 0.346 42 W C -1.153 175.211 176.519 -0.257 0.000 1.139 42 W CA -1.166 55.875 57.345 -0.507 0.000 1.139 42 W CB 0.686 29.557 29.460 -0.982 0.000 1.439 42 W HN 0.529 nan 8.180 nan 0.000 0.558 43 K N 1.535 121.953 120.400 0.031 0.000 2.395 43 K HA 0.667 4.984 4.320 -0.004 0.000 0.247 43 K C -2.829 173.892 176.600 0.202 0.000 0.973 43 K CA -1.786 54.476 56.287 -0.041 0.000 0.828 43 K CB 2.559 35.030 32.500 -0.049 0.000 1.272 43 K HN 0.051 nan 8.250 nan 0.000 0.439 44 P HA 0.244 nan 4.420 nan 0.000 0.277 44 P C -1.474 175.907 177.300 0.134 0.000 1.240 44 P CA -0.424 62.809 63.100 0.222 0.000 0.798 44 P CB 1.258 33.035 31.700 0.129 0.000 0.979 45 K N 1.983 122.463 120.400 0.134 0.000 2.542 45 K HA 0.521 4.838 4.320 -0.004 0.000 0.259 45 K C -1.156 175.507 176.600 0.105 0.000 0.932 45 K CA -0.408 55.939 56.287 0.100 0.000 0.820 45 K CB 1.308 33.862 32.500 0.090 0.000 1.345 45 K HN 0.255 nan 8.250 nan 0.000 0.432 46 M N 5.722 125.392 119.600 0.117 0.000 2.205 46 M HA 0.462 4.940 4.480 -0.004 0.000 0.344 46 M C -0.427 176.018 176.300 0.240 0.000 1.085 46 M CA -0.698 54.707 55.300 0.175 0.000 1.001 46 M CB 0.586 33.274 32.600 0.147 0.000 1.626 46 M HN 0.683 nan 8.290 nan 0.000 0.442 47 I N -0.368 120.330 120.570 0.214 0.000 2.689 47 I HA 0.946 5.113 4.170 -0.004 0.000 0.299 47 I C 0.225 176.266 176.117 -0.127 0.000 1.059 47 I CA -0.881 60.478 61.300 0.098 0.000 1.055 47 I CB 2.117 40.129 38.000 0.019 0.000 1.243 47 I HN 0.604 nan 8.210 nan 0.000 0.425 48 G N 1.970 110.476 108.800 -0.491 0.000 2.535 48 G HA2 0.798 4.756 3.960 -0.004 0.000 0.303 48 G HA3 0.798 4.756 3.960 -0.004 0.000 0.303 48 G C -0.300 174.296 174.900 -0.506 0.000 1.237 48 G CA -0.320 44.076 45.100 -1.173 0.000 0.986 48 G HN 1.273 nan 8.290 nan 0.000 0.494 49 G N -1.566 106.963 108.800 -0.452 0.000 2.336 49 G HA2 0.329 4.287 3.960 -0.004 0.000 0.286 49 G HA3 0.329 4.287 3.960 -0.004 0.000 0.286 49 G C -1.204 173.589 174.900 -0.178 0.000 1.269 49 G CA -0.877 44.079 45.100 -0.239 0.000 0.873 49 G HN 0.728 nan 8.290 nan 0.000 0.494 50 I N 1.688 122.192 120.570 -0.110 0.000 2.533 50 I HA 0.372 4.540 4.170 -0.004 0.000 0.284 50 I C 1.490 177.570 176.117 -0.062 0.000 1.109 50 I CA 2.042 63.299 61.300 -0.073 0.000 1.412 50 I CB 0.799 38.768 38.000 -0.052 0.000 1.396 50 I HN 1.787 nan 8.210 nan 0.000 0.543 51 G N 3.698 112.472 108.800 -0.043 0.000 2.194 51 G HA2 -0.052 3.906 3.960 -0.004 0.000 0.236 51 G HA3 -0.052 3.906 3.960 -0.004 0.000 0.236 51 G C 0.509 175.402 174.900 -0.013 0.000 0.987 51 G CA -0.279 44.807 45.100 -0.024 0.000 0.635 51 G HN 1.584 nan 8.290 nan 0.000 0.520 52 G N -1.361 107.412 108.800 -0.044 0.000 2.396 52 G HA2 0.367 4.325 3.960 -0.004 0.000 0.254 52 G HA3 0.367 4.325 3.960 -0.004 0.000 0.254 52 G C -0.538 174.305 174.900 -0.095 0.000 1.248 52 G CA -0.190 44.926 45.100 0.027 0.000 1.033 52 G HN 1.093 nan 8.290 nan 0.000 0.502 53 F N 0.770 120.721 119.950 0.002 0.000 2.432 53 F HA 0.801 5.328 4.527 -0.001 0.000 0.329 53 F C 1.107 176.909 175.800 0.003 0.000 1.076 53 F CA -0.189 57.813 58.000 0.004 0.000 1.018 53 F CB 1.737 40.741 39.000 0.006 0.000 1.201 53 F HN 0.635 nan 8.300 nan 0.000 0.489 54 I N -0.982 119.684 120.570 0.159 0.000 2.828 54 I HA 0.560 4.728 4.170 -0.004 0.000 0.302 54 I C -1.297 174.886 176.117 0.109 0.000 1.101 54 I CA -1.181 60.179 61.300 0.100 0.000 1.031 54 I CB 2.257 40.280 38.000 0.038 0.000 1.231 54 I HN 0.383 nan 8.210 nan 0.000 0.427 55 K N 3.676 124.121 120.400 0.076 0.000 2.234 55 K HA 0.590 4.908 4.320 -0.004 0.000 0.282 55 K C -0.529 176.086 176.600 0.025 0.000 1.039 55 K CA -0.583 55.743 56.287 0.064 0.000 0.928 55 K CB 1.936 34.472 32.500 0.061 0.000 1.039 55 K HN 0.597 nan 8.250 nan 0.000 0.470 56 V N -0.183 119.746 119.914 0.025 0.000 3.141 56 V HA 0.562 4.680 4.120 -0.004 0.000 0.312 56 V C -0.750 175.306 176.094 -0.063 0.000 1.157 56 V CA -1.369 60.916 62.300 -0.025 0.000 1.041 56 V CB 1.922 33.749 31.823 0.007 0.000 1.071 56 V HN 0.677 nan 8.190 nan 0.000 0.441 57 R N 1.588 121.975 120.500 -0.187 0.000 2.255 57 R HA 0.467 4.805 4.340 -0.004 0.000 0.326 57 R C -0.624 175.636 176.300 -0.067 0.000 0.986 57 R CA -0.386 55.520 56.100 -0.324 0.000 0.847 57 R CB 1.645 31.386 30.300 -0.932 0.000 1.111 57 R HN 0.884 nan 8.270 nan 0.000 0.452 58 Q N 3.507 123.330 119.800 0.039 0.000 2.331 58 Q HA 0.196 4.534 4.340 -0.004 0.000 0.257 58 Q C -1.450 174.537 176.000 -0.021 0.000 0.957 58 Q CA -0.438 55.401 55.803 0.059 0.000 0.923 58 Q CB 0.700 29.487 28.738 0.082 0.000 1.212 58 Q HN 0.508 nan 8.270 nan 0.000 0.443 59 Y N 2.557 122.926 120.300 0.116 0.000 2.335 59 Y HA 0.311 4.860 4.550 -0.003 0.000 0.338 59 Y C -0.222 175.722 175.900 0.073 0.000 0.977 59 Y CA -0.783 57.383 58.100 0.110 0.000 1.114 59 Y CB 1.448 39.956 38.460 0.080 0.000 1.182 59 Y HN 0.593 nan 8.280 nan 0.000 0.463 60 D N 1.813 122.328 120.400 0.192 0.000 2.277 60 D HA 0.170 4.808 4.640 -0.004 0.000 0.250 60 D C -0.190 176.178 176.300 0.113 0.000 1.032 60 D CA -0.427 53.648 54.000 0.125 0.000 0.947 60 D CB 1.427 42.276 40.800 0.081 0.000 1.159 60 D HN 0.603 nan 8.370 nan 0.000 0.460 61 Q N -0.082 119.766 119.800 0.079 0.000 2.478 61 Q HA -0.161 4.177 4.340 -0.004 0.000 0.286 61 Q C -0.937 175.099 176.000 0.060 0.000 1.299 61 Q CA 0.257 56.097 55.803 0.061 0.000 0.826 61 Q CB -0.585 28.185 28.738 0.054 0.000 1.199 61 Q HN 0.342 nan 8.270 nan 0.000 0.451 62 I N 1.359 121.965 120.570 0.060 0.000 2.353 62 I HA 0.294 4.462 4.170 -0.004 0.000 0.293 62 I C 0.911 177.042 176.117 0.023 0.000 0.992 62 I CA -0.472 60.850 61.300 0.038 0.000 1.268 62 I CB 1.115 39.132 38.000 0.029 0.000 1.387 62 I HN 0.191 nan 8.210 nan 0.000 0.478 63 I N 7.034 127.611 120.570 0.013 0.000 2.416 63 I HA 0.309 4.476 4.170 -0.004 0.000 0.288 63 I C 0.069 176.188 176.117 0.004 0.000 1.051 63 I CA 0.057 61.364 61.300 0.010 0.000 1.375 63 I CB 0.905 38.910 38.000 0.008 0.000 1.407 63 I HN 0.438 nan 8.210 nan 0.000 0.516 64 I N 5.652 126.228 120.570 0.010 0.000 2.644 64 I HA 0.320 4.488 4.170 -0.004 0.000 0.291 64 I C -0.942 175.186 176.117 0.018 0.000 1.180 64 I CA -0.501 60.804 61.300 0.008 0.000 1.040 64 I CB 2.116 40.119 38.000 0.006 0.000 1.255 64 I HN 0.528 nan 8.210 nan 0.000 0.422 65 E N 7.087 127.298 120.200 0.017 0.000 2.227 65 E HA 0.588 4.935 4.350 -0.004 0.000 0.282 65 E C -1.434 175.188 176.600 0.037 0.000 1.015 65 E CA -0.252 56.165 56.400 0.028 0.000 0.823 65 E CB 1.233 30.943 29.700 0.016 0.000 1.081 65 E HN 0.518 nan 8.360 nan 0.000 0.396 66 I N 3.884 124.493 120.570 0.065 0.000 2.468 66 I HA 0.392 4.560 4.170 -0.004 0.000 0.284 66 I C -0.022 176.162 176.117 0.113 0.000 1.038 66 I CA -0.754 60.585 61.300 0.064 0.000 1.083 66 I CB 1.778 39.805 38.000 0.044 0.000 1.223 66 I HN 0.780 nan 8.210 nan 0.000 0.443 67 A N 4.636 127.509 122.820 0.088 0.000 2.783 67 A HA -0.096 4.222 4.320 -0.004 0.000 0.292 67 A C 1.486 179.172 177.584 0.171 0.000 1.495 67 A CA 1.109 53.214 52.037 0.114 0.000 0.787 67 A CB -1.862 17.202 19.000 0.107 0.000 1.017 67 A HN 1.941 nan 8.150 nan 0.000 0.516 68 G N -2.529 106.324 108.800 0.087 0.000 2.179 68 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.260 68 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.260 68 G C -0.057 174.767 174.900 -0.127 0.000 0.977 68 G CA 0.699 45.791 45.100 -0.013 0.000 0.641 68 G HN 1.552 nan 8.290 nan 0.000 0.533 69 H N 0.732 119.803 119.070 0.002 0.000 2.457 69 H HA 0.344 4.898 4.556 -0.003 0.000 0.335 69 H C 0.507 175.836 175.328 0.002 0.000 1.115 69 H CA -0.281 55.768 56.048 0.002 0.000 1.219 69 H CB 1.400 31.164 29.762 0.003 0.000 1.471 69 H HN 0.451 nan 8.280 nan 0.000 0.491 70 K N 1.982 122.437 120.400 0.092 0.000 2.368 70 K HA 0.542 4.860 4.320 -0.004 0.000 0.282 70 K C -0.975 175.664 176.600 0.066 0.000 1.035 70 K CA -0.470 55.852 56.287 0.057 0.000 0.973 70 K CB 0.938 33.455 32.500 0.029 0.000 0.957 70 K HN 0.543 nan 8.250 nan 0.000 0.474 71 A N 4.412 127.261 122.820 0.047 0.000 2.498 71 A HA 0.721 5.038 4.320 -0.004 0.000 0.298 71 A C -0.989 176.612 177.584 0.029 0.000 1.075 71 A CA -1.092 50.967 52.037 0.037 0.000 0.714 71 A CB 1.198 20.218 19.000 0.034 0.000 1.299 71 A HN 0.770 nan 8.150 nan 0.000 0.407 72 I N 1.313 121.900 120.570 0.028 0.000 2.529 72 I HA 0.627 4.795 4.170 -0.004 0.000 0.284 72 I C 0.348 176.483 176.117 0.031 0.000 1.088 72 I CA -0.126 61.191 61.300 0.028 0.000 1.062 72 I CB 1.928 39.944 38.000 0.026 0.000 1.218 72 I HN 0.997 nan 8.210 nan 0.000 0.442 73 G N 3.231 112.053 108.800 0.036 0.000 2.428 73 G HA2 0.340 4.298 3.960 -0.004 0.000 0.305 73 G HA3 0.340 4.298 3.960 -0.004 0.000 0.305 73 G C -1.272 173.660 174.900 0.054 0.000 1.260 73 G CA -0.438 44.687 45.100 0.041 0.000 0.853 73 G HN 0.255 nan 8.290 nan 0.000 0.480 74 T N 0.508 115.095 114.554 0.055 0.000 2.832 74 T HA 0.513 4.861 4.350 -0.004 0.000 0.296 74 T C -0.254 174.491 174.700 0.075 0.000 0.968 74 T CA 0.060 62.205 62.100 0.074 0.000 1.107 74 T CB 1.193 70.100 68.868 0.065 0.000 0.916 74 T HN 0.528 nan 8.240 nan 0.000 0.517 75 V N 5.484 125.462 119.914 0.106 0.000 2.487 75 V HA 0.419 4.537 4.120 -0.004 0.000 0.298 75 V C -0.159 176.020 176.094 0.142 0.000 1.028 75 V CA -0.892 61.464 62.300 0.094 0.000 0.860 75 V CB 1.557 33.414 31.823 0.057 0.000 0.991 75 V HN 0.721 nan 8.190 nan 0.000 0.427 76 L N 5.125 126.404 121.223 0.093 0.000 2.307 76 L HA 0.663 5.001 4.340 -0.004 0.000 0.282 76 L C -0.560 176.349 176.870 0.066 0.000 1.051 76 L CA -0.723 54.171 54.840 0.089 0.000 0.804 76 L CB 1.699 43.789 42.059 0.052 0.000 1.197 76 L HN 0.335 nan 8.230 nan 0.000 0.431 77 V N 2.045 122.001 119.914 0.069 0.000 2.448 77 V HA 0.928 5.046 4.120 -0.004 0.000 0.295 77 V C 0.334 176.405 176.094 -0.038 0.000 1.025 77 V CA -0.282 62.027 62.300 0.014 0.000 0.859 77 V CB 1.340 33.183 31.823 0.033 0.000 0.988 77 V HN 0.998 nan 8.190 nan 0.000 0.431 78 G N 5.123 113.899 108.800 -0.039 0.000 2.356 78 G HA2 0.469 4.427 3.960 -0.004 0.000 0.294 78 G HA3 0.469 4.427 3.960 -0.004 0.000 0.294 78 G C -3.248 171.633 174.900 -0.031 0.000 1.423 78 G CA -0.651 44.422 45.100 -0.044 0.000 0.806 78 G HN 0.374 nan 8.290 nan 0.000 0.527 79 P HA 0.181 nan 4.420 nan 0.000 0.226 79 P C 0.322 177.611 177.300 -0.018 0.000 1.783 79 P CA 0.207 63.295 63.100 -0.021 0.000 0.980 79 P CB -0.025 31.665 31.700 -0.016 0.000 1.967 80 T N 1.702 116.244 114.554 -0.020 0.000 2.907 80 T HA 0.239 4.587 4.350 -0.004 0.000 0.298 80 T C -1.609 173.080 174.700 -0.019 0.000 1.017 80 T CA -1.920 60.168 62.100 -0.020 0.000 1.118 80 T CB 0.611 69.466 68.868 -0.021 0.000 0.948 80 T HN -0.021 nan 8.240 nan 0.000 0.531 81 P HA 0.084 nan 4.420 nan 0.000 0.230 81 P C -0.428 176.863 177.300 -0.016 0.000 1.158 81 P CA 0.497 63.587 63.100 -0.016 0.000 0.769 81 P CB -0.005 31.685 31.700 -0.017 0.000 0.807 82 V N -5.697 114.207 119.914 -0.017 0.000 3.098 82 V HA 0.412 4.530 4.120 -0.004 0.000 0.294 82 V C -1.141 174.944 176.094 -0.016 0.000 1.351 82 V CA -1.413 60.878 62.300 -0.015 0.000 0.999 82 V CB 1.612 33.427 31.823 -0.014 0.000 1.104 82 V HN -0.278 nan 8.190 nan 0.000 0.438 83 N N 2.265 120.956 118.700 -0.015 0.000 2.468 83 N HA 0.555 5.293 4.740 -0.004 0.000 0.265 83 N C -0.762 174.740 175.510 -0.013 0.000 1.199 83 N CA 0.269 53.310 53.050 -0.014 0.000 0.928 83 N CB 1.231 39.710 38.487 -0.014 0.000 1.059 83 N HN 0.754 nan 8.380 nan 0.000 0.467 84 I N 2.995 123.557 120.570 -0.012 0.000 2.436 84 I HA 0.277 4.445 4.170 -0.004 0.000 0.289 84 I C -0.264 175.848 176.117 -0.009 0.000 1.010 84 I CA -0.723 60.569 61.300 -0.013 0.000 1.098 84 I CB 1.723 39.713 38.000 -0.016 0.000 1.266 84 I HN 0.171 nan 8.210 nan 0.000 0.434 85 I N 5.592 126.156 120.570 -0.009 0.000 2.297 85 I HA 0.359 4.527 4.170 -0.004 0.000 0.291 85 I C 0.860 176.972 176.117 -0.009 0.000 1.033 85 I CA 0.046 61.342 61.300 -0.006 0.000 1.253 85 I CB 0.415 38.411 38.000 -0.006 0.000 1.396 85 I HN 0.619 nan 8.210 nan 0.000 0.476 86 G N 5.722 114.518 108.800 -0.006 0.000 2.557 86 G HA2 0.380 4.338 3.960 -0.004 0.000 0.302 86 G HA3 0.380 4.338 3.960 -0.004 0.000 0.302 86 G C 0.852 175.749 174.900 -0.005 0.000 1.311 86 G CA -0.536 44.560 45.100 -0.006 0.000 1.030 86 G HN 0.560 nan 8.290 nan 0.000 0.509 87 R N 0.097 120.594 120.500 -0.005 0.000 2.152 87 R HA -0.119 4.219 4.340 -0.004 0.000 0.232 87 R C 2.381 178.681 176.300 -0.000 0.000 1.117 87 R CA 1.279 57.377 56.100 -0.004 0.000 0.981 87 R CB -0.120 30.178 30.300 -0.003 0.000 0.870 87 R HN 0.702 nan 8.270 nan 0.000 0.451 88 N N 1.217 119.920 118.700 0.005 0.000 2.205 88 N HA -0.194 4.544 4.740 -0.004 0.000 0.186 88 N C 1.486 177.002 175.510 0.009 0.000 1.015 88 N CA 1.476 54.532 53.050 0.010 0.000 0.862 88 N CB -0.220 38.277 38.487 0.017 0.000 0.986 88 N HN 0.300 nan 8.380 nan 0.000 0.429 89 L N -0.292 120.935 121.223 0.006 0.000 2.470 89 L HA 0.233 4.571 4.340 -0.004 0.000 0.219 89 L C 2.397 179.263 176.870 -0.007 0.000 1.071 89 L CA -0.036 54.806 54.840 0.004 0.000 0.850 89 L CB -0.130 41.934 42.059 0.008 0.000 1.040 89 L HN -0.024 nan 8.230 nan 0.000 0.475 90 L N 0.377 121.591 121.223 -0.014 0.000 2.079 90 L HA -0.195 4.143 4.340 -0.004 0.000 0.210 90 L C 2.811 179.664 176.870 -0.030 0.000 1.081 90 L CA 2.010 56.833 54.840 -0.028 0.000 0.752 90 L CB -0.967 41.077 42.059 -0.025 0.000 0.896 90 L HN 0.454 nan 8.230 nan 0.000 0.433 91 T N -3.690 110.854 114.554 -0.016 0.000 2.867 91 T HA -0.204 4.144 4.350 -0.004 0.000 0.268 91 T C 1.749 176.442 174.700 -0.012 0.000 1.057 91 T CA 0.844 62.935 62.100 -0.014 0.000 1.136 91 T CB -0.238 68.627 68.868 -0.005 0.000 0.874 91 T HN 0.376 nan 8.240 nan 0.000 0.466 92 Q N 0.849 120.646 119.800 -0.005 0.000 2.224 92 Q HA 0.108 4.446 4.340 -0.004 0.000 0.203 92 Q C 2.285 178.286 176.000 0.002 0.000 0.970 92 Q CA 1.209 57.015 55.803 0.005 0.000 0.865 92 Q CB -0.374 28.373 28.738 0.015 0.000 0.922 92 Q HN 0.853 nan 8.270 nan 0.000 0.445 93 I N -4.455 116.096 120.570 -0.033 0.000 3.883 93 I HA 0.364 4.532 4.170 -0.004 0.000 0.326 93 I C 0.857 176.892 176.117 -0.138 0.000 1.283 93 I CA 0.528 61.771 61.300 -0.096 0.000 1.161 93 I CB 0.192 38.083 38.000 -0.182 0.000 1.012 93 I HN 0.116 nan 8.210 nan 0.000 0.421 94 G N 1.735 110.492 108.800 -0.072 0.000 2.137 94 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.237 94 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.237 94 G C 0.335 175.194 174.900 -0.069 0.000 1.002 94 G CA -0.012 45.053 45.100 -0.057 0.000 0.702 94 G HN 0.929 nan 8.290 nan 0.000 0.515 95 A N 0.177 122.953 122.820 -0.075 0.000 2.401 95 A HA 0.812 5.130 4.320 -0.004 0.000 0.259 95 A C 0.807 178.369 177.584 -0.037 0.000 1.103 95 A CA 1.125 53.124 52.037 -0.063 0.000 0.789 95 A CB 0.496 19.459 19.000 -0.062 0.000 1.035 95 A HN 1.862 nan 8.150 nan 0.000 0.491 96 T N 0.063 114.600 114.554 -0.029 0.000 2.906 96 T HA 0.661 5.009 4.350 -0.004 0.000 0.295 96 T C -0.515 174.183 174.700 -0.005 0.000 1.075 96 T CA -0.731 61.358 62.100 -0.017 0.000 1.005 96 T CB 0.918 69.773 68.868 -0.021 0.000 1.136 96 T HN 0.446 nan 8.240 nan 0.000 0.498 97 L N 2.161 123.391 121.223 0.012 0.000 2.307 97 L HA 0.542 4.880 4.340 -0.004 0.000 0.282 97 L C 0.001 176.901 176.870 0.049 0.000 1.051 97 L CA -0.790 54.078 54.840 0.046 0.000 0.804 97 L CB 0.988 43.098 42.059 0.084 0.000 1.197 97 L HN 0.710 nan 8.230 nan 0.000 0.431 98 N N 3.949 122.696 118.700 0.078 0.000 2.249 98 N HA 0.635 5.373 4.740 -0.004 0.000 0.296 98 N C -1.273 174.326 175.510 0.148 0.000 1.051 98 N CA -0.328 52.734 53.050 0.019 0.000 0.815 98 N CB 2.804 41.287 38.487 -0.007 0.000 1.487 98 N HN 0.372 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574