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 2zxw_1_F DATA FIRST_RESID 4 DATA SEQUENCE GGVPTDEEQA TGLEREVMLA ARKGQDPYNI LAPKATSGTK EDPNLVPSIT DATA SEQUENCE NKRIVGCICE EDNSTVIWFW LHKGEAQRCP SCGTHYKLVP HQL 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.900 174.900 -0.001 0.000 0.946 4 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 5 G N -2.031 106.769 108.800 -0.001 0.000 2.195 5 G HA2 0.030 3.990 3.960 0.000 0.000 0.224 5 G HA3 0.030 3.990 3.960 0.000 0.000 0.224 5 G C 0.066 174.965 174.900 -0.001 0.000 0.990 5 G CA 0.615 45.715 45.100 -0.001 0.000 0.639 5 G HN 1.598 nan 8.290 nan 0.000 0.514 6 V N 3.653 123.566 119.914 -0.001 0.000 2.347 6 V HA 0.509 4.629 4.120 0.000 0.000 0.280 6 V C -1.048 175.045 176.094 -0.002 0.000 1.021 6 V CA -1.490 60.809 62.300 -0.002 0.000 0.847 6 V CB 1.335 33.157 31.823 -0.002 0.000 0.990 6 V HN 0.295 nan 8.190 nan 0.000 0.444 7 P HA 0.105 nan 4.420 nan 0.000 0.269 7 P C -0.024 177.275 177.300 -0.002 0.000 1.205 7 P CA 0.152 63.251 63.100 -0.002 0.000 0.780 7 P CB 0.293 31.991 31.700 -0.003 0.000 0.858 8 T N -2.699 111.854 114.554 -0.002 0.000 2.952 8 T HA 0.226 4.576 4.350 0.000 0.000 0.286 8 T C 0.873 175.572 174.700 -0.002 0.000 1.024 8 T CA -0.689 61.410 62.100 -0.002 0.000 1.029 8 T CB 1.146 70.014 68.868 -0.001 0.000 1.094 8 T HN 0.183 nan 8.240 nan 0.000 0.515 9 D N 0.347 120.746 120.400 -0.003 0.000 2.116 9 D HA -0.138 4.502 4.640 0.000 0.000 0.193 9 D C 1.812 178.111 176.300 -0.002 0.000 0.998 9 D CA 1.630 55.628 54.000 -0.003 0.000 0.836 9 D CB -0.269 40.529 40.800 -0.003 0.000 0.951 9 D HN 0.809 nan 8.370 nan 0.000 0.449 10 E N 1.226 121.425 120.200 -0.000 0.000 2.086 10 E HA -0.228 4.122 4.350 0.000 0.000 0.200 10 E C 1.767 178.367 176.600 0.001 0.000 1.012 10 E CA 1.676 58.076 56.400 0.001 0.000 0.812 10 E CB -0.135 29.566 29.700 0.002 0.000 0.743 10 E HN 0.430 nan 8.360 nan 0.000 0.453 11 E N -0.728 119.472 120.200 -0.000 0.000 2.158 11 E HA -0.097 4.253 4.350 0.000 0.000 0.191 11 E C 1.941 178.540 176.600 -0.002 0.000 0.982 11 E CA 0.973 57.373 56.400 -0.000 0.000 0.823 11 E CB 0.020 29.720 29.700 -0.000 0.000 0.766 11 E HN 0.301 nan 8.360 nan 0.000 0.468 12 Q N 0.046 119.844 119.800 -0.003 0.000 2.211 12 Q HA 0.246 4.586 4.340 0.000 0.000 0.242 12 Q C -0.118 175.878 176.000 -0.007 0.000 0.825 12 Q CA -0.130 55.670 55.803 -0.004 0.000 0.951 12 Q CB 0.832 29.567 28.738 -0.004 0.000 1.130 12 Q HN 0.123 nan 8.270 nan 0.000 0.496 13 A N 0.720 123.536 122.820 -0.007 0.000 2.540 13 A HA 0.309 4.629 4.320 0.000 0.000 0.239 13 A C 0.149 177.725 177.584 -0.012 0.000 1.061 13 A CA 0.681 52.711 52.037 -0.011 0.000 0.758 13 A CB 0.611 19.605 19.000 -0.011 0.000 0.991 13 A HN 0.250 nan 8.150 nan 0.000 0.502 14 T N 0.594 115.138 114.554 -0.018 0.000 2.742 14 T HA 0.664 5.014 4.350 0.000 0.000 0.282 14 T C 0.944 175.627 174.700 -0.029 0.000 1.025 14 T CA 1.034 63.124 62.100 -0.018 0.000 1.020 14 T CB 0.602 69.461 68.868 -0.015 0.000 1.317 14 T HN 2.476 nan 8.240 nan 0.000 0.538 15 G N 1.007 109.789 108.800 -0.029 0.000 2.602 15 G HA2 -0.271 3.689 3.960 0.000 0.000 0.317 15 G HA3 -0.271 3.689 3.960 0.000 0.000 0.317 15 G C 0.921 175.778 174.900 -0.071 0.000 1.327 15 G CA 0.722 45.797 45.100 -0.043 0.000 0.971 15 G HN 1.047 nan 8.290 nan 0.000 0.540 16 L N 0.798 121.951 121.223 -0.115 0.000 2.191 16 L HA 0.060 4.400 4.340 0.000 0.000 0.212 16 L C 2.608 179.368 176.870 -0.182 0.000 1.103 16 L CA 2.968 57.678 54.840 -0.216 0.000 0.769 16 L CB -0.627 41.259 42.059 -0.289 0.000 0.908 16 L HN 0.803 nan 8.230 nan 0.000 0.438 17 E N -0.541 119.592 120.200 -0.111 0.000 2.038 17 E HA -0.302 4.048 4.350 0.000 0.000 0.195 17 E C 2.415 178.984 176.600 -0.053 0.000 1.000 17 E CA 1.375 57.730 56.400 -0.076 0.000 0.803 17 E CB -0.156 29.514 29.700 -0.051 0.000 0.750 17 E HN 0.472 nan 8.360 nan 0.000 0.448 18 R N 0.396 120.872 120.500 -0.041 0.000 2.070 18 R HA -0.168 4.172 4.340 0.000 0.000 0.233 18 R C 2.287 178.583 176.300 -0.007 0.000 1.137 18 R CA 1.856 57.944 56.100 -0.019 0.000 0.945 18 R CB -0.114 30.178 30.300 -0.012 0.000 0.845 18 R HN 0.253 nan 8.270 nan 0.000 0.430 19 E N -0.384 119.807 120.200 -0.015 0.000 2.086 19 E HA -0.241 4.109 4.350 0.000 0.000 0.200 19 E C 1.944 178.580 176.600 0.059 0.000 1.012 19 E CA 1.936 58.355 56.400 0.032 0.000 0.812 19 E CB -0.090 29.631 29.700 0.035 0.000 0.743 19 E HN 0.196 nan 8.360 nan 0.000 0.453 20 V N 1.216 121.126 119.914 -0.006 0.000 2.358 20 V HA -0.257 3.863 4.120 0.000 0.000 0.246 20 V C 2.309 178.429 176.094 0.044 0.000 1.047 20 V CA 1.699 64.025 62.300 0.044 0.000 1.035 20 V CB -0.370 31.444 31.823 -0.016 0.000 0.658 20 V HN 0.347 nan 8.190 nan 0.000 0.452 21 M N -0.715 118.895 119.600 0.018 0.000 2.132 21 M HA -0.142 4.338 4.480 0.000 0.000 0.263 21 M C 2.080 178.395 176.300 0.025 0.000 1.065 21 M CA 1.931 57.241 55.300 0.017 0.000 1.122 21 M CB -0.086 32.517 32.600 0.005 0.000 1.365 21 M HN 0.269 nan 8.290 nan 0.000 0.411 22 L N -0.132 121.109 121.223 0.030 0.000 2.027 22 L HA -0.110 4.230 4.340 0.000 0.000 0.206 22 L C 2.779 179.672 176.870 0.039 0.000 1.074 22 L CA 1.127 55.986 54.840 0.031 0.000 0.745 22 L CB -1.036 41.042 42.059 0.031 0.000 0.898 22 L HN 0.360 nan 8.230 nan 0.000 0.433 23 A N 0.206 123.061 122.820 0.058 0.000 1.940 23 A HA -0.180 4.140 4.320 0.000 0.000 0.219 23 A C 2.499 180.110 177.584 0.045 0.000 1.176 23 A CA 1.758 53.831 52.037 0.060 0.000 0.631 23 A CB -0.672 18.385 19.000 0.094 0.000 0.814 23 A HN 0.411 nan 8.150 nan 0.000 0.446 24 A N -0.732 122.116 122.820 0.046 0.000 2.015 24 A HA -0.123 4.197 4.320 0.000 0.000 0.219 24 A C 2.216 179.814 177.584 0.025 0.000 1.163 24 A CA 1.555 53.612 52.037 0.034 0.000 0.646 24 A CB -0.423 18.596 19.000 0.032 0.000 0.806 24 A HN 0.537 nan 8.150 nan 0.000 0.448 25 R N -0.119 120.395 120.500 0.023 0.000 2.090 25 R HA -0.018 4.322 4.340 0.000 0.000 0.228 25 R C 1.403 177.713 176.300 0.016 0.000 1.110 25 R CA 1.313 57.424 56.100 0.018 0.000 0.973 25 R CB -0.122 30.188 30.300 0.016 0.000 0.869 25 R HN 0.426 nan 8.270 nan 0.000 0.440 26 K N -0.675 119.737 120.400 0.018 0.000 2.525 26 K HA 0.069 4.389 4.320 0.000 0.000 0.192 26 K C 0.560 177.169 176.600 0.015 0.000 1.029 26 K CA 0.586 56.883 56.287 0.016 0.000 1.029 26 K CB 0.518 33.028 32.500 0.017 0.000 0.814 26 K HN 0.432 nan 8.250 nan 0.000 0.503 27 G N 1.843 110.653 108.800 0.016 0.000 2.160 27 G HA2 -0.296 3.664 3.960 0.000 0.000 0.251 27 G HA3 -0.296 3.664 3.960 0.000 0.000 0.251 27 G C -0.261 174.647 174.900 0.014 0.000 1.008 27 G CA 0.187 45.296 45.100 0.014 0.000 0.724 27 G HN 0.360 nan 8.290 nan 0.000 0.514 28 Q N -0.878 118.933 119.800 0.018 0.000 2.240 28 Q HA 0.631 4.971 4.340 0.000 0.000 0.260 28 Q C -0.397 175.615 176.000 0.020 0.000 1.018 28 Q CA -0.626 55.185 55.803 0.013 0.000 0.898 28 Q CB 1.416 30.158 28.738 0.008 0.000 1.301 28 Q HN 0.120 nan 8.270 nan 0.000 0.469 29 D N 0.069 120.472 120.400 0.006 0.000 2.879 29 D HA 0.219 4.859 4.640 0.000 0.000 0.351 29 D C -1.906 174.371 176.300 -0.038 0.000 1.239 29 D CA -1.612 52.395 54.000 0.012 0.000 0.771 29 D CB 0.659 41.465 40.800 0.011 0.000 1.176 29 D HN 0.254 nan 8.370 nan 0.000 0.496 30 P HA -0.112 nan 4.420 nan 0.000 0.225 30 P C 0.482 177.453 177.300 -0.548 0.000 1.148 30 P CA 0.775 63.678 63.100 -0.329 0.000 0.779 30 P CB 0.018 31.458 31.700 -0.433 0.000 0.780 31 Y N -0.447 119.853 120.300 -0.000 0.000 2.607 31 Y HA 0.237 4.787 4.550 0.000 0.000 0.266 31 Y C 0.689 176.587 175.900 -0.004 0.000 1.178 31 Y CA -0.484 57.615 58.100 -0.003 0.000 1.226 31 Y CB -0.463 37.995 38.460 -0.002 0.000 1.144 31 Y HN -0.103 nan 8.280 nan 0.000 0.528 32 N N 0.700 119.427 118.700 0.044 0.000 2.740 32 N HA -0.243 4.497 4.740 0.000 0.000 0.248 32 N C 0.682 176.219 175.510 0.046 0.000 1.062 32 N CA 0.937 54.004 53.050 0.028 0.000 0.704 32 N CB -1.314 37.181 38.487 0.013 0.000 0.968 32 N HN 0.499 nan 8.380 nan 0.000 0.547 33 I N -0.324 120.281 120.570 0.058 0.000 2.617 33 I HA -0.047 4.123 4.170 0.000 0.000 0.256 33 I C 1.250 177.385 176.117 0.029 0.000 1.167 33 I CA 0.877 62.205 61.300 0.046 0.000 1.469 33 I CB 0.125 38.157 38.000 0.053 0.000 1.098 33 I HN 0.126 nan 8.210 nan 0.000 0.436 34 L N 0.574 121.812 121.223 0.024 0.000 2.375 34 L HA 0.544 4.884 4.340 0.000 0.000 0.268 34 L C 0.239 177.117 176.870 0.013 0.000 1.058 34 L CA -0.795 54.055 54.840 0.017 0.000 0.803 34 L CB 1.240 43.308 42.059 0.016 0.000 1.212 34 L HN -0.018 nan 8.230 nan 0.000 0.451 35 A N 2.767 125.593 122.820 0.010 0.000 2.320 35 A HA 0.590 4.910 4.320 0.000 0.000 0.287 35 A C -2.096 175.493 177.584 0.008 0.000 1.181 35 A CA -1.192 50.849 52.037 0.007 0.000 0.831 35 A CB -0.365 18.638 19.000 0.005 0.000 1.102 35 A HN 0.500 nan 8.150 nan 0.000 0.513 36 P HA 0.196 nan 4.420 nan 0.000 0.268 36 P C -0.607 176.704 177.300 0.017 0.000 1.205 36 P CA -0.265 62.844 63.100 0.015 0.000 0.771 36 P CB 0.542 32.255 31.700 0.022 0.000 0.858 37 K N 1.573 121.983 120.400 0.016 0.000 2.322 37 K HA 0.462 4.782 4.320 0.000 0.000 0.283 37 K C -0.012 176.598 176.600 0.017 0.000 1.042 37 K CA -0.162 56.133 56.287 0.013 0.000 0.958 37 K CB 0.241 32.746 32.500 0.009 0.000 0.984 37 K HN 0.581 nan 8.250 nan 0.000 0.473 38 A N 2.962 125.791 122.820 0.014 0.000 2.388 38 A HA 0.329 4.649 4.320 0.000 0.000 0.257 38 A C 0.415 177.994 177.584 -0.008 0.000 1.095 38 A CA -0.119 51.922 52.037 0.008 0.000 0.791 38 A CB -0.087 18.915 19.000 0.003 0.000 1.029 38 A HN 0.896 nan 8.150 nan 0.000 0.489 39 T N -0.916 113.625 114.554 -0.021 0.000 2.865 39 T HA 0.312 4.662 4.350 0.000 0.000 0.302 39 T C 1.365 176.041 174.700 -0.039 0.000 1.078 39 T CA 0.269 62.353 62.100 -0.028 0.000 0.942 39 T CB 0.136 68.985 68.868 -0.031 0.000 1.387 39 T HN 1.120 nan 8.240 nan 0.000 0.557 40 S N -1.138 114.540 115.700 -0.038 0.000 2.515 40 S HA 0.235 4.705 4.470 0.000 0.000 0.231 40 S C 1.925 176.496 174.600 -0.047 0.000 0.987 40 S CA 0.334 58.512 58.200 -0.037 0.000 0.936 40 S CB -1.234 61.947 63.200 -0.031 0.000 0.766 40 S HN 2.020 nan 8.310 nan 0.000 0.528 41 G N 1.905 110.662 108.800 -0.072 0.000 2.179 41 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 41 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 41 G C 0.226 175.137 174.900 0.019 0.000 1.010 41 G CA 0.614 45.658 45.100 -0.094 0.000 0.736 41 G HN 1.066 nan 8.290 nan 0.000 0.513 42 T N -3.132 111.393 114.554 -0.048 0.000 2.788 42 T HA 0.532 4.882 4.350 0.000 0.000 0.280 42 T C 1.419 175.831 174.700 -0.481 0.000 0.984 42 T CA 0.371 62.387 62.100 -0.141 0.000 0.972 42 T CB 1.630 70.426 68.868 -0.119 0.000 1.039 42 T HN 0.195 nan 8.240 nan 0.000 0.530 43 K N 0.198 120.098 120.400 -0.833 0.000 2.074 43 K HA -0.206 4.114 4.320 0.000 0.000 0.209 43 K C 1.791 178.206 176.600 -0.308 0.000 1.048 43 K CA 2.055 57.891 56.287 -0.753 0.000 0.926 43 K CB -0.137 32.092 32.500 -0.451 0.000 0.713 43 K HN 0.703 nan 8.250 nan 0.000 0.444 44 E N -0.221 119.856 120.200 -0.204 0.000 2.340 44 E HA -0.035 4.315 4.350 0.000 0.000 0.194 44 E C 0.017 176.565 176.600 -0.087 0.000 0.996 44 E CA 0.566 56.899 56.400 -0.112 0.000 0.869 44 E CB 0.347 29.998 29.700 -0.081 0.000 0.835 44 E HN 0.160 nan 8.360 nan 0.000 0.493 45 D N 0.815 121.154 120.400 -0.102 0.000 2.943 45 D HA 0.131 4.771 4.640 0.000 0.000 0.347 45 D C -2.596 173.663 176.300 -0.068 0.000 1.305 45 D CA -2.607 51.352 54.000 -0.068 0.000 0.870 45 D CB 0.386 41.154 40.800 -0.054 0.000 1.081 45 D HN -0.091 nan 8.370 nan 0.000 0.492 46 P HA 0.106 nan 4.420 nan 0.000 0.274 46 P C -0.145 177.139 177.300 -0.026 0.000 1.237 46 P CA -0.397 62.684 63.100 -0.030 0.000 0.793 46 P CB 0.824 32.542 31.700 0.029 0.000 0.977 47 N N 1.337 119.993 118.700 -0.072 0.000 2.497 47 N HA 0.116 4.856 4.740 0.000 0.000 0.268 47 N C -0.441 175.138 175.510 0.115 0.000 1.171 47 N CA -0.198 52.856 53.050 0.006 0.000 0.948 47 N CB 0.242 38.725 38.487 -0.007 0.000 1.069 47 N HN 0.268 nan 8.380 nan 0.000 0.460 48 L N 3.064 124.340 121.223 0.089 0.000 2.265 48 L HA 0.286 4.626 4.340 0.000 0.000 0.288 48 L C 0.077 177.005 176.870 0.096 0.000 1.058 48 L CA -0.516 54.377 54.840 0.089 0.000 0.809 48 L CB 0.948 43.039 42.059 0.054 0.000 1.179 48 L HN 0.195 nan 8.230 nan 0.000 0.429 49 V N 6.497 126.475 119.914 0.106 0.000 2.294 49 V HA 0.316 4.436 4.120 0.000 0.000 0.272 49 V C -1.993 174.126 176.094 0.042 0.000 1.027 49 V CA -1.682 60.661 62.300 0.072 0.000 0.823 49 V CB 1.277 33.140 31.823 0.067 0.000 1.030 49 V HN 0.613 nan 8.190 nan 0.000 0.457 50 P HA 0.253 nan 4.420 nan 0.000 0.269 50 P C -0.202 177.092 177.300 -0.009 0.000 1.209 50 P CA 0.419 63.523 63.100 0.007 0.000 0.776 50 P CB 0.866 32.560 31.700 -0.009 0.000 0.876 51 S N 1.027 116.716 115.700 -0.019 0.000 2.615 51 S HA 0.560 5.030 4.470 0.000 0.000 0.269 51 S C -0.179 174.362 174.600 -0.099 0.000 1.161 51 S CA -0.734 57.440 58.200 -0.043 0.000 0.817 51 S CB 0.518 63.708 63.200 -0.018 0.000 1.131 51 S HN 0.392 nan 8.310 nan 0.000 0.467 52 I N 0.161 120.643 120.570 -0.146 0.000 4.050 52 I HA 0.452 4.622 4.170 0.000 0.000 0.327 52 I C 0.066 175.950 176.117 -0.388 0.000 1.473 52 I CA -0.353 60.787 61.300 -0.267 0.000 1.124 52 I CB 0.244 38.148 38.000 -0.160 0.000 1.129 52 I HN 0.536 nan 8.210 nan 0.000 0.428 53 T N -2.932 111.465 114.554 -0.261 0.000 2.618 53 T HA 0.372 4.722 4.350 0.000 0.000 0.293 53 T C 0.247 174.906 174.700 -0.067 0.000 1.093 53 T CA -0.708 61.288 62.100 -0.175 0.000 1.061 53 T CB 0.902 69.732 68.868 -0.064 0.000 1.498 53 T HN -0.028 nan 8.240 nan 0.000 0.494 54 N N 1.283 119.990 118.700 0.011 0.000 2.322 54 N HA 0.160 4.900 4.740 0.000 0.000 0.194 54 N C -0.243 175.310 175.510 0.071 0.000 1.126 54 N CA 0.109 53.202 53.050 0.071 0.000 0.845 54 N CB 0.115 38.665 38.487 0.105 0.000 0.976 54 N HN 0.652 nan 8.380 nan 0.000 0.475 55 K N -0.763 119.654 120.400 0.028 0.000 2.562 55 K HA 0.497 4.817 4.320 0.000 0.000 0.267 55 K C -1.209 175.507 176.600 0.193 0.000 0.938 55 K CA -0.965 55.327 56.287 0.009 0.000 0.840 55 K CB 2.501 34.836 32.500 -0.275 0.000 1.390 55 K HN -0.184 nan 8.250 nan 0.000 0.428 56 R N 2.848 123.481 120.500 0.223 0.000 2.626 56 R HA 0.417 4.757 4.340 0.000 0.000 0.274 56 R C -1.146 175.086 176.300 -0.113 0.000 1.031 56 R CA -0.750 55.425 56.100 0.126 0.000 0.898 56 R CB 1.508 31.810 30.300 0.003 0.000 1.222 56 R HN 0.781 nan 8.270 nan 0.000 0.455 57 I N 3.806 124.074 120.570 -0.504 0.000 2.556 57 I HA 0.131 4.301 4.170 0.000 0.000 0.284 57 I C -0.090 175.754 176.117 -0.454 0.000 1.114 57 I CA -0.315 60.563 61.300 -0.704 0.000 1.418 57 I CB 1.311 38.791 38.000 -0.868 0.000 1.394 57 I HN 0.230 nan 8.210 nan 0.000 0.552 58 V N 5.285 124.813 119.914 -0.643 0.000 2.581 58 V HA 0.599 4.719 4.120 0.000 0.000 0.303 58 V C 0.494 176.144 176.094 -0.741 0.000 1.041 58 V CA -0.506 61.333 62.300 -0.769 0.000 0.907 58 V CB 1.792 32.835 31.823 -1.299 0.000 0.994 58 V HN 0.900 nan 8.190 nan 0.000 0.442 59 G N 2.035 110.455 108.800 -0.634 0.000 2.422 59 G HA2 0.484 4.444 3.960 0.000 0.000 0.317 59 G HA3 0.484 4.444 3.960 0.000 0.000 0.317 59 G C -0.899 173.582 174.900 -0.699 0.000 1.210 59 G CA -0.311 44.172 45.100 -1.028 0.000 0.930 59 G HN 0.805 nan 8.290 nan 0.000 0.468 60 C N 4.816 123.771 119.300 -0.575 0.000 2.281 60 C HA 0.573 5.033 4.460 0.000 0.000 0.323 60 C C 0.333 175.194 174.990 -0.215 0.000 1.270 60 C CA -0.894 57.990 59.018 -0.224 0.000 1.559 60 C CB -0.951 26.823 27.740 0.056 0.000 2.239 60 C HN 0.607 nan 8.230 nan 0.000 0.488 61 I N 7.756 128.236 120.570 -0.149 0.000 2.268 61 I HA 0.139 4.309 4.170 0.000 0.000 0.290 61 I C 1.462 177.552 176.117 -0.045 0.000 1.125 61 I CA -0.343 60.890 61.300 -0.112 0.000 1.236 61 I CB 0.181 38.123 38.000 -0.096 0.000 1.469 61 I HN 0.783 nan 8.210 nan 0.000 0.512 62 C N 3.154 122.435 119.300 -0.032 0.000 2.363 62 C HA -0.196 4.264 4.460 0.000 0.000 0.274 62 C C 1.247 176.233 174.990 -0.007 0.000 1.183 62 C CA 1.038 60.053 59.018 -0.004 0.000 1.771 62 C CB -1.083 26.653 27.740 -0.006 0.000 2.059 62 C HN 0.634 nan 8.230 nan 0.000 0.455 63 E N -0.596 119.596 120.200 -0.014 0.000 2.288 63 E HA 0.312 4.662 4.350 0.000 0.000 0.268 63 E C -0.658 175.934 176.600 -0.014 0.000 0.885 63 E CA -0.459 55.934 56.400 -0.011 0.000 0.767 63 E CB 1.282 30.976 29.700 -0.009 0.000 1.220 63 E HN 0.366 nan 8.360 nan 0.000 0.427 64 E N 1.971 122.165 120.200 -0.010 0.000 2.529 64 E HA -0.152 4.198 4.350 0.000 0.000 0.259 64 E C -0.592 176.002 176.600 -0.010 0.000 0.966 64 E CA 0.486 56.880 56.400 -0.010 0.000 0.937 64 E CB 0.167 29.862 29.700 -0.007 0.000 0.923 64 E HN 0.459 nan 8.360 nan 0.000 0.468 65 D N 1.582 121.976 120.400 -0.011 0.000 3.006 65 D HA -0.180 4.460 4.640 0.000 0.000 0.205 65 D C -0.701 175.593 176.300 -0.009 0.000 1.075 65 D CA 0.699 54.694 54.000 -0.008 0.000 1.000 65 D CB -1.220 39.578 40.800 -0.005 0.000 1.097 65 D HN 0.489 nan 8.370 nan 0.000 0.426 66 N N 0.092 118.784 118.700 -0.014 0.000 2.441 66 N HA 0.145 4.885 4.740 0.000 0.000 0.251 66 N C 1.417 176.919 175.510 -0.013 0.000 1.242 66 N CA 0.845 53.886 53.050 -0.015 0.000 0.898 66 N CB 0.811 39.284 38.487 -0.023 0.000 1.100 66 N HN 0.197 nan 8.380 nan 0.000 0.443 67 S N -1.145 114.552 115.700 -0.004 0.000 2.486 67 S HA 0.047 4.517 4.470 0.000 0.000 0.220 67 S C 0.619 175.226 174.600 0.011 0.000 1.011 67 S CA 0.063 58.267 58.200 0.006 0.000 0.921 67 S CB -0.028 63.180 63.200 0.013 0.000 0.785 67 S HN 0.447 nan 8.310 nan 0.000 0.517 68 T N 3.252 117.807 114.554 0.001 0.000 2.749 68 T HA 0.526 4.876 4.350 0.000 0.000 0.295 68 T C -0.489 174.178 174.700 -0.054 0.000 0.936 68 T CA -0.327 61.775 62.100 0.003 0.000 1.060 68 T CB 1.250 70.122 68.868 0.007 0.000 0.904 68 T HN 0.095 nan 8.240 nan 0.000 0.500 69 V N 5.384 125.250 119.914 -0.080 0.000 2.398 69 V HA 0.368 4.488 4.120 0.000 0.000 0.286 69 V C 0.085 175.879 176.094 -0.500 0.000 1.026 69 V CA -1.043 61.045 62.300 -0.354 0.000 0.868 69 V CB 1.361 32.871 31.823 -0.521 0.000 0.982 69 V HN 0.714 nan 8.190 nan 0.000 0.443 70 I N 4.145 124.441 120.570 -0.456 0.000 2.337 70 I HA 0.289 4.459 4.170 0.000 0.000 0.291 70 I C -0.447 175.452 176.117 -0.364 0.000 1.046 70 I CA -0.423 60.734 61.300 -0.238 0.000 1.324 70 I CB 0.447 38.433 38.000 -0.024 0.000 1.409 70 I HN 0.658 nan 8.210 nan 0.000 0.494 71 W N 8.434 129.748 121.300 0.023 0.000 2.520 71 W HA 0.635 5.295 4.660 0.000 0.000 0.323 71 W C -0.295 176.241 176.519 0.028 0.000 1.062 71 W CA -0.615 56.660 57.345 -0.118 0.000 1.215 71 W CB 1.205 30.562 29.460 -0.171 0.000 1.340 71 W HN 0.367 nan 8.180 nan 0.000 0.516 72 F N -0.568 119.392 119.950 0.016 0.000 2.688 72 F HA 0.499 5.026 4.527 0.000 0.000 0.308 72 F C -1.343 174.402 175.800 -0.092 0.000 1.117 72 F CA -2.519 55.476 58.000 -0.009 0.000 0.976 72 F CB 0.580 39.602 39.000 0.035 0.000 1.291 72 F HN 0.289 nan 8.300 nan 0.000 0.439 73 W N 3.741 125.136 121.300 0.158 0.000 2.356 73 W HA 0.519 5.179 4.660 0.000 0.000 0.311 73 W C -0.504 176.030 176.519 0.024 0.000 1.328 73 W CA -0.428 56.894 57.345 -0.039 0.000 1.251 73 W CB 1.359 30.771 29.460 -0.080 0.000 1.280 73 W HN 0.556 nan 8.180 nan 0.000 0.524 74 L N 6.204 127.513 121.223 0.145 0.000 2.255 74 L HA 0.312 4.652 4.340 0.000 0.000 0.289 74 L C -0.138 176.765 176.870 0.054 0.000 1.046 74 L CA -0.246 54.696 54.840 0.171 0.000 0.816 74 L CB -0.145 41.966 42.059 0.087 0.000 1.197 74 L HN 0.345 nan 8.230 nan 0.000 0.427 75 H N 3.755 122.954 119.070 0.215 0.000 2.472 75 H HA 0.212 4.768 4.556 0.000 0.000 0.335 75 H C -0.389 175.011 175.328 0.119 0.000 1.136 75 H CA -0.714 55.420 56.048 0.143 0.000 1.264 75 H CB 1.462 31.288 29.762 0.106 0.000 1.486 75 H HN 0.550 nan 8.280 nan 0.000 0.517 76 K N 1.419 121.948 120.400 0.216 0.000 2.489 76 K HA 0.220 4.540 4.320 0.000 0.000 0.278 76 K C 0.278 176.964 176.600 0.144 0.000 1.000 76 K CA 0.708 57.088 56.287 0.156 0.000 1.012 76 K CB 0.162 32.742 32.500 0.134 0.000 0.903 76 K HN 0.953 nan 8.250 nan 0.000 0.485 77 G N 2.469 111.340 108.800 0.119 0.000 2.260 77 G HA2 -0.126 3.834 3.960 0.000 0.000 0.250 77 G HA3 -0.126 3.834 3.960 0.000 0.000 0.250 77 G C -1.320 173.640 174.900 0.100 0.000 1.340 77 G CA -0.774 44.386 45.100 0.099 0.000 1.056 77 G HN 0.638 nan 8.290 nan 0.000 0.471 78 E N 0.510 120.764 120.200 0.090 0.000 2.398 78 E HA 0.480 4.830 4.350 0.000 0.000 0.263 78 E C 1.086 177.762 176.600 0.126 0.000 1.046 78 E CA 0.162 56.617 56.400 0.091 0.000 0.908 78 E CB 0.964 30.708 29.700 0.073 0.000 0.963 78 E HN 1.031 nan 8.360 nan 0.000 0.431 79 A N 3.516 126.418 122.820 0.137 0.000 2.586 79 A HA -0.082 4.238 4.320 0.000 0.000 0.231 79 A C -0.053 177.650 177.584 0.199 0.000 1.055 79 A CA 0.688 52.839 52.037 0.190 0.000 0.756 79 A CB 0.257 19.384 19.000 0.212 0.000 0.988 79 A HN 0.639 nan 8.150 nan 0.000 0.509 80 Q N 0.025 119.963 119.800 0.230 0.000 2.359 80 Q HA 0.632 4.972 4.340 0.000 0.000 0.275 80 Q C -0.667 175.383 176.000 0.082 0.000 1.082 80 Q CA -0.719 55.175 55.803 0.152 0.000 0.849 80 Q CB 1.968 30.821 28.738 0.192 0.000 1.377 80 Q HN 0.785 nan 8.270 nan 0.000 0.452 81 R N -0.237 120.192 120.500 -0.119 0.000 2.740 81 R HA 0.455 4.795 4.340 0.000 0.000 0.282 81 R C -0.908 175.191 176.300 -0.334 0.000 0.969 81 R CA -0.814 55.150 56.100 -0.226 0.000 0.918 81 R CB 1.555 31.622 30.300 -0.388 0.000 1.175 81 R HN 0.640 nan 8.270 nan 0.000 0.464 82 C N 3.879 123.096 119.300 -0.138 0.000 2.592 82 C HA 0.118 4.578 4.460 0.000 0.000 0.408 82 C C -1.043 173.804 174.990 -0.238 0.000 1.436 82 C CA -1.386 57.522 59.018 -0.184 0.000 1.595 82 C CB -0.135 27.709 27.740 0.174 0.000 2.487 82 C HN 0.657 nan 8.230 nan 0.000 0.610 83 P HA -0.095 nan 4.420 nan 0.000 0.223 83 P C 1.440 178.686 177.300 -0.090 0.000 1.144 83 P CA 1.540 64.529 63.100 -0.184 0.000 0.783 83 P CB 0.133 31.741 31.700 -0.154 0.000 0.771 84 S N -1.151 114.514 115.700 -0.059 0.000 2.444 84 S HA -0.039 4.431 4.470 0.000 0.000 0.223 84 S C 1.758 176.342 174.600 -0.027 0.000 1.054 84 S CA 0.901 59.085 58.200 -0.028 0.000 0.947 84 S CB -0.803 62.392 63.200 -0.009 0.000 0.850 84 S HN 0.331 nan 8.310 nan 0.000 0.527 85 C N 0.318 119.607 119.300 -0.020 0.000 3.183 85 C HA 0.748 5.208 4.460 0.000 0.000 0.285 85 C C 1.883 176.847 174.990 -0.043 0.000 1.313 85 C CA 0.005 59.012 59.018 -0.020 0.000 1.711 85 C CB -0.645 27.094 27.740 -0.002 0.000 2.135 85 C HN 0.908 nan 8.230 nan 0.000 0.651 86 G N 1.961 110.713 108.800 -0.080 0.000 2.196 86 G HA2 -0.274 3.686 3.960 0.000 0.000 0.268 86 G HA3 -0.274 3.686 3.960 0.000 0.000 0.268 86 G C 0.301 175.070 174.900 -0.219 0.000 0.975 86 G CA 1.264 46.273 45.100 -0.152 0.000 0.648 86 G HN 1.343 nan 8.290 nan 0.000 0.538 87 T N -1.433 113.052 114.554 -0.114 0.000 2.855 87 T HA 0.458 4.808 4.350 0.000 0.000 0.314 87 T C 0.283 174.823 174.700 -0.267 0.000 1.077 87 T CA 0.369 62.379 62.100 -0.149 0.000 1.095 87 T CB 0.887 69.677 68.868 -0.131 0.000 0.987 87 T HN 0.413 nan 8.240 nan 0.000 0.546 88 H N 0.761 119.665 119.070 -0.276 0.000 2.463 88 H HA 0.579 5.135 4.556 0.000 0.000 0.332 88 H C -1.071 174.032 175.328 -0.375 0.000 1.127 88 H CA -0.200 55.738 56.048 -0.184 0.000 1.238 88 H CB 0.933 30.638 29.762 -0.095 0.000 1.478 88 H HN 0.660 nan 8.280 nan 0.000 0.499 89 Y N 0.581 121.008 120.300 0.211 0.000 2.504 89 Y HA 0.362 4.912 4.550 0.000 0.000 0.344 89 Y C -0.325 175.670 175.900 0.159 0.000 1.023 89 Y CA -0.963 57.238 58.100 0.168 0.000 1.020 89 Y CB 2.019 40.593 38.460 0.190 0.000 1.282 89 Y HN 0.408 nan 8.280 nan 0.000 0.454 90 K N 2.499 123.061 120.400 0.271 0.000 2.482 90 K HA 0.517 4.837 4.320 0.000 0.000 0.251 90 K C -1.754 174.941 176.600 0.158 0.000 0.936 90 K CA -0.938 55.464 56.287 0.192 0.000 0.791 90 K CB 1.833 34.411 32.500 0.130 0.000 1.213 90 K HN 0.630 nan 8.250 nan 0.000 0.428 91 L N 4.531 125.841 121.223 0.145 0.000 2.416 91 L HA 0.197 4.537 4.340 0.000 0.000 0.272 91 L C -0.419 176.509 176.870 0.095 0.000 1.161 91 L CA 0.156 55.064 54.840 0.113 0.000 0.845 91 L CB 1.318 43.445 42.059 0.114 0.000 1.119 91 L HN 0.412 nan 8.230 nan 0.000 0.464 92 V N 4.503 124.464 119.914 0.078 0.000 2.260 92 V HA 0.538 4.658 4.120 0.000 0.000 0.263 92 V C -2.355 173.784 176.094 0.075 0.000 1.036 92 V CA -1.632 60.711 62.300 0.072 0.000 0.874 92 V CB 0.138 31.996 31.823 0.058 0.000 1.116 92 V HN 0.689 nan 8.190 nan 0.000 0.454 93 P HA 0.188 nan 4.420 nan 0.000 0.267 93 P C -0.185 177.234 177.300 0.198 0.000 1.201 93 P CA 0.745 63.935 63.100 0.151 0.000 0.775 93 P CB 0.117 32.006 31.700 0.314 0.000 0.854 94 H N -1.582 117.493 119.070 0.008 0.000 4.121 94 H HA -0.123 4.433 4.556 0.000 0.000 0.298 94 H C 0.698 176.021 175.328 -0.009 0.000 0.902 94 H CA 0.750 56.799 56.048 0.001 0.000 1.486 94 H CB -1.063 28.703 29.762 0.006 0.000 1.596 94 H HN 0.482 nan 8.280 nan 0.000 0.373 95 Q N -1.150 118.718 119.800 0.112 0.000 1.746 95 Q HA -0.108 4.232 4.340 0.000 0.000 0.256 95 Q C 0.180 176.177 176.000 -0.004 0.000 1.567 95 Q CA 1.506 57.342 55.803 0.056 0.000 0.940 95 Q CB -1.043 27.727 28.738 0.054 0.000 2.347 95 Q HN 1.312 nan 8.270 nan 0.000 0.419 96 L N 0.000 121.203 121.223 -0.034 0.000 2.949 96 L HA 0.000 4.340 4.340 0.000 0.000 0.249 96 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 96 L CB 0.000 41.961 42.059 -0.163 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502