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 2qbj_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 V N 4.330 124.227 119.914 -0.028 0.000 2.421 2 V HA 0.748 4.868 4.120 0.000 0.000 0.271 2 V C 0.167 176.211 176.094 -0.083 0.000 1.031 2 V CA 1.355 63.603 62.300 -0.087 0.000 1.032 2 V CB 0.290 32.037 31.823 -0.128 0.000 1.009 2 V HN 0.923 nan 8.190 nan 0.000 0.477 3 T N 5.025 119.523 114.554 -0.094 0.000 2.807 3 T HA 0.706 5.056 4.350 0.000 0.000 0.277 3 T C -0.461 174.182 174.700 -0.096 0.000 1.006 3 T CA -0.886 61.171 62.100 -0.072 0.000 1.006 3 T CB 1.733 70.574 68.868 -0.046 0.000 1.274 3 T HN 0.510 nan 8.240 nan 0.000 0.569 4 I N 2.201 122.731 120.570 -0.067 0.000 2.439 4 I HA 0.503 4.673 4.170 0.000 0.000 0.283 4 I C 0.035 176.120 176.117 -0.053 0.000 1.023 4 I CA -1.018 60.244 61.300 -0.063 0.000 1.100 4 I CB 1.242 39.216 38.000 -0.043 0.000 1.238 4 I HN 0.679 nan 8.210 nan 0.000 0.445 5 R N 5.038 125.511 120.500 -0.046 0.000 2.922 5 R HA 0.737 5.077 4.340 0.000 0.000 0.256 5 R C -1.586 174.702 176.300 -0.021 0.000 1.138 5 R CA -0.979 55.096 56.100 -0.043 0.000 0.995 5 R CB 1.240 31.521 30.300 -0.032 0.000 1.226 5 R HN 0.251 nan 8.270 nan 0.000 0.481 6 L N 0.564 121.783 121.223 -0.006 0.000 2.343 6 L HA 0.657 4.997 4.340 0.000 0.000 0.275 6 L C -0.021 176.919 176.870 0.117 0.000 1.056 6 L CA -0.441 54.449 54.840 0.082 0.000 0.804 6 L CB 1.511 43.631 42.059 0.102 0.000 1.203 6 L HN 0.901 nan 8.230 nan 0.000 0.440 7 A N 2.504 125.373 122.820 0.081 0.000 2.319 7 A HA 0.588 4.908 4.320 0.000 0.000 0.310 7 A C -0.190 177.230 177.584 -0.274 0.000 1.152 7 A CA -0.713 51.246 52.037 -0.131 0.000 0.783 7 A CB 0.499 19.327 19.000 -0.286 0.000 1.184 7 A HN 0.669 nan 8.150 nan 0.000 0.474 8 R N 2.252 122.564 120.500 -0.313 0.000 2.345 8 R HA 0.166 4.506 4.340 0.000 0.000 0.331 8 R C -0.649 175.423 176.300 -0.380 0.000 1.067 8 R CA 0.148 55.970 56.100 -0.463 0.000 0.962 8 R CB -0.033 30.029 30.300 -0.397 0.000 0.987 8 R HN 0.817 nan 8.270 nan 0.000 0.451 9 H N 2.413 121.440 119.070 -0.071 0.000 2.510 9 H HA 0.232 4.788 4.556 0.000 0.000 0.266 9 H C 0.325 175.625 175.328 -0.047 0.000 1.146 9 H CA -0.029 55.993 56.048 -0.043 0.000 0.993 9 H CB 1.215 30.956 29.762 -0.034 0.000 1.727 9 H HN 0.723 nan 8.280 nan 0.000 0.590 10 G N -0.126 108.701 108.800 0.045 0.000 2.509 10 G HA2 0.559 4.519 3.960 0.000 0.000 0.328 10 G HA3 0.559 4.519 3.960 0.000 0.000 0.328 10 G C -0.110 174.791 174.900 0.001 0.000 1.194 10 G CA -0.199 44.927 45.100 0.042 0.000 0.967 10 G HN 0.320 nan 8.290 nan 0.000 0.488 11 A N 0.259 123.081 122.820 0.003 0.000 2.366 11 A HA 0.451 4.771 4.320 0.000 0.000 0.250 11 A C 0.921 178.502 177.584 -0.004 0.000 1.099 11 A CA -0.259 51.775 52.037 -0.004 0.000 0.794 11 A CB 0.204 19.201 19.000 -0.004 0.000 1.056 11 A HN 0.719 nan 8.150 nan 0.000 0.499 12 K N 0.324 120.722 120.400 -0.003 0.000 2.524 12 K HA -0.023 4.297 4.320 0.000 0.000 0.279 12 K C 0.203 176.806 176.600 0.005 0.000 0.993 12 K CA 1.041 57.328 56.287 -0.000 0.000 1.030 12 K CB 0.017 32.518 32.500 0.002 0.000 0.891 12 K HN 0.740 nan 8.250 nan 0.000 0.488 13 K N 1.364 121.769 120.400 0.009 0.000 3.564 13 K HA -0.240 4.080 4.320 0.000 0.000 0.278 13 K C -0.263 176.349 176.600 0.020 0.000 1.048 13 K CA 1.853 58.150 56.287 0.017 0.000 1.109 13 K CB -0.603 31.906 32.500 0.015 0.000 1.405 13 K HN 0.687 nan 8.250 nan 0.000 0.452 14 R N 1.067 121.576 120.500 0.016 0.000 2.664 14 R HA 0.217 4.557 4.340 0.000 0.000 0.281 14 R C -2.530 173.785 176.300 0.025 0.000 1.383 14 R CA -1.476 54.639 56.100 0.025 0.000 1.563 14 R CB 1.226 31.542 30.300 0.027 0.000 1.131 14 R HN 0.126 nan 8.270 nan 0.000 0.599 15 P HA 0.098 nan 4.420 nan 0.000 0.274 15 P C -0.679 176.633 177.300 0.020 0.000 1.256 15 P CA -0.203 62.851 63.100 -0.077 0.000 0.795 15 P CB 0.803 32.380 31.700 -0.206 0.000 1.038 16 F N 0.506 120.327 119.950 -0.214 0.000 3.159 16 F HA 0.309 4.836 4.527 0.000 0.000 0.394 16 F C -0.971 174.816 175.800 -0.023 0.000 1.214 16 F CA -0.769 57.192 58.000 -0.065 0.000 1.241 16 F CB -0.164 38.818 39.000 -0.031 0.000 2.238 16 F HN 0.079 nan 8.300 nan 0.000 0.658 17 Y N 2.126 122.525 120.300 0.164 0.000 2.652 17 Y HA 0.230 4.780 4.550 0.000 0.000 0.344 17 Y C 0.667 176.754 175.900 0.312 0.000 1.254 17 Y CA 0.646 58.883 58.100 0.229 0.000 1.480 17 Y CB 0.470 39.121 38.460 0.319 0.000 1.345 17 Y HN 0.520 nan 8.280 nan 0.000 0.617 18 Q N 1.369 121.400 119.800 0.384 0.000 2.292 18 Q HA 0.520 4.860 4.340 0.000 0.000 0.270 18 Q C -1.750 174.365 176.000 0.191 0.000 1.024 18 Q CA -0.701 55.313 55.803 0.350 0.000 0.768 18 Q CB 1.489 30.437 28.738 0.350 0.000 1.250 18 Q HN 0.555 nan 8.270 nan 0.000 0.447 19 V N 3.728 123.748 119.914 0.176 0.000 2.637 19 V HA 0.490 4.610 4.120 0.000 0.000 0.296 19 V C -0.222 175.890 176.094 0.030 0.000 1.046 19 V CA -0.118 62.227 62.300 0.074 0.000 1.066 19 V CB 1.214 33.070 31.823 0.055 0.000 0.968 19 V HN 0.616 nan 8.190 nan 0.000 0.483 20 V N 5.208 125.113 119.914 -0.015 0.000 3.036 20 V HA 0.413 4.533 4.120 0.000 0.000 0.288 20 V C -0.861 175.204 176.094 -0.047 0.000 1.407 20 V CA -0.492 61.783 62.300 -0.042 0.000 0.983 20 V CB 2.624 34.347 31.823 -0.166 0.000 1.128 20 V HN 0.574 nan 8.190 nan 0.000 0.439 21 V N 5.950 125.815 119.914 -0.081 0.000 2.432 21 V HA 0.893 5.013 4.120 0.000 0.000 0.271 21 V C 0.613 176.586 176.094 -0.201 0.000 1.046 21 V CA 0.791 62.945 62.300 -0.244 0.000 0.945 21 V CB 0.609 32.075 31.823 -0.596 0.000 0.992 21 V HN 1.382 nan 8.190 nan 0.000 0.471 22 A N 3.826 126.545 122.820 -0.168 0.000 2.588 22 A HA 0.578 4.899 4.320 0.000 0.000 0.290 22 A C -0.969 176.553 177.584 -0.104 0.000 1.136 22 A CA -0.674 51.308 52.037 -0.093 0.000 0.681 22 A CB 1.354 20.385 19.000 0.052 0.000 1.282 22 A HN 0.670 nan 8.150 nan 0.000 0.421 23 D N 0.645 121.006 120.400 -0.065 0.000 2.351 23 D HA 0.218 4.859 4.640 0.000 0.000 0.251 23 D C 1.603 177.888 176.300 -0.025 0.000 1.137 23 D CA 0.696 54.667 54.000 -0.048 0.000 0.879 23 D CB 1.482 42.263 40.800 -0.031 0.000 1.181 23 D HN 0.607 nan 8.370 nan 0.000 0.448 24 S N 5.044 120.729 115.700 -0.025 0.000 2.368 24 S HA -0.312 4.158 4.470 0.000 0.000 0.226 24 S C 1.707 176.304 174.600 -0.006 0.000 1.044 24 S CA 1.126 59.316 58.200 -0.015 0.000 1.062 24 S CB -0.192 62.999 63.200 -0.015 0.000 0.931 24 S HN 0.586 nan 8.310 nan 0.000 0.440 25 R N 2.159 122.656 120.500 -0.005 0.000 2.170 25 R HA 0.149 4.489 4.340 0.000 0.000 0.242 25 R C 0.746 177.049 176.300 0.005 0.000 1.145 25 R CA 0.789 56.889 56.100 0.000 0.000 0.984 25 R CB -1.203 29.097 30.300 -0.000 0.000 0.869 25 R HN 0.631 nan 8.270 nan 0.000 0.455 26 N N 0.401 119.104 118.700 0.006 0.000 2.458 26 N HA 0.165 4.905 4.740 0.000 0.000 0.258 26 N C -0.393 175.133 175.510 0.025 0.000 1.219 26 N CA 0.003 53.063 53.050 0.016 0.000 0.902 26 N CB 0.580 39.080 38.487 0.022 0.000 1.076 26 N HN 0.286 nan 8.380 nan 0.000 0.455 27 A N 2.318 125.156 122.820 0.031 0.000 2.536 27 A HA -0.001 4.319 4.320 0.000 0.000 0.234 27 A C 1.154 178.765 177.584 0.044 0.000 1.076 27 A CA -0.128 51.930 52.037 0.034 0.000 0.769 27 A CB 0.330 19.351 19.000 0.036 0.000 1.020 27 A HN 0.903 nan 8.150 nan 0.000 0.508 28 R N 1.804 122.324 120.500 0.033 0.000 2.369 28 R HA -0.173 4.167 4.340 0.000 0.000 0.208 28 R C 0.713 177.034 176.300 0.035 0.000 1.030 28 R CA 1.948 58.064 56.100 0.026 0.000 0.812 28 R CB -0.938 29.371 30.300 0.014 0.000 0.765 28 R HN 0.725 nan 8.270 nan 0.000 0.441 29 N N 1.529 120.242 118.700 0.022 0.000 2.535 29 N HA 0.049 4.789 4.740 0.000 0.000 0.203 29 N C 0.470 176.080 175.510 0.165 0.000 1.301 29 N CA 0.919 53.996 53.050 0.045 0.000 0.859 29 N CB 0.072 38.568 38.487 0.015 0.000 1.055 29 N HN 0.531 nan 8.380 nan 0.000 0.457 30 G N 0.184 109.074 108.800 0.149 0.000 2.630 30 G HA2 0.161 4.121 3.960 0.000 0.000 0.223 30 G HA3 0.161 4.121 3.960 0.000 0.000 0.223 30 G C -0.008 175.034 174.900 0.237 0.000 1.434 30 G CA -0.663 44.533 45.100 0.160 0.000 1.057 30 G HN 0.199 nan 8.290 nan 0.000 0.570 31 R N -0.527 120.036 120.500 0.104 0.000 2.538 31 R HA 0.090 4.430 4.340 0.000 0.000 0.273 31 R C -1.087 175.271 176.300 0.096 0.000 0.967 31 R CA 0.564 56.662 56.100 -0.004 0.000 1.101 31 R CB -0.405 29.870 30.300 -0.041 0.000 0.908 31 R HN 0.403 nan 8.270 nan 0.000 0.411 32 F N 3.266 123.216 119.950 -0.000 0.000 2.588 32 F HA 0.358 4.885 4.527 0.000 0.000 0.318 32 F C 0.412 176.193 175.800 -0.032 0.000 1.155 32 F CA -1.285 56.701 58.000 -0.022 0.000 0.967 32 F CB 0.576 39.578 39.000 0.003 0.000 1.236 32 F HN 0.308 nan 8.300 nan 0.000 0.455 33 I N 1.131 121.716 120.570 0.024 0.000 2.043 33 I HA -0.226 3.944 4.170 0.000 0.000 0.231 33 I C 0.758 176.936 176.117 0.103 0.000 1.024 33 I CA 1.945 63.229 61.300 -0.026 0.000 1.309 33 I CB -0.185 37.694 38.000 -0.201 0.000 1.030 33 I HN 0.846 nan 8.210 nan 0.000 0.389 34 E N 0.869 121.173 120.200 0.173 0.000 2.314 34 E HA 0.377 4.727 4.350 0.000 0.000 0.272 34 E C -0.466 176.298 176.600 0.274 0.000 0.884 34 E CA -0.930 55.639 56.400 0.282 0.000 0.753 34 E CB 1.761 31.646 29.700 0.307 0.000 1.213 34 E HN 0.025 nan 8.360 nan 0.000 0.432 35 R N 2.529 123.200 120.500 0.286 0.000 2.340 35 R HA 0.408 4.748 4.340 0.000 0.000 0.300 35 R C -1.474 174.904 176.300 0.130 0.000 1.069 35 R CA -0.385 55.784 56.100 0.114 0.000 0.984 35 R CB 1.479 31.805 30.300 0.043 0.000 1.003 35 R HN 0.482 nan 8.270 nan 0.000 0.459 36 V N 4.791 124.768 119.914 0.105 0.000 2.532 36 V HA 0.532 4.652 4.120 0.000 0.000 0.294 36 V C -0.401 175.766 176.094 0.122 0.000 1.036 36 V CA 0.649 63.025 62.300 0.128 0.000 0.876 36 V CB 0.980 32.891 31.823 0.146 0.000 1.012 36 V HN 1.106 nan 8.190 nan 0.000 0.432 37 G N 5.885 114.778 108.800 0.154 0.000 2.825 37 G HA2 -0.050 3.910 3.960 0.000 0.000 0.684 37 G HA3 -0.050 3.910 3.960 0.000 0.000 0.684 37 G C -0.935 174.114 174.900 0.248 0.000 1.528 37 G CA 0.342 45.543 45.100 0.168 0.000 0.963 37 G HN 2.220 nan 8.290 nan 0.000 0.577 38 F N -0.806 119.222 119.950 0.131 0.000 2.814 38 F HA 0.962 5.489 4.527 0.000 0.000 0.353 38 F C -0.625 175.292 175.800 0.196 0.000 1.177 38 F CA -1.569 56.539 58.000 0.180 0.000 1.036 38 F CB 1.588 40.741 39.000 0.256 0.000 1.455 38 F HN 1.171 nan 8.300 nan 0.000 0.520 39 F N 1.332 121.276 119.950 -0.010 0.000 2.703 39 F HA 0.475 5.002 4.527 0.000 0.000 0.308 39 F C -2.235 173.424 175.800 -0.236 0.000 1.126 39 F CA -0.830 57.019 58.000 -0.252 0.000 0.959 39 F CB 1.823 40.743 39.000 -0.132 0.000 1.297 39 F HN 0.708 nan 8.300 nan 0.000 0.441 40 N N 5.175 122.966 118.700 -1.515 0.000 2.519 40 N HA 0.423 5.163 4.740 0.000 0.000 0.286 40 N C -2.628 172.078 175.510 -1.340 0.000 1.079 40 N CA -2.005 50.299 53.050 -1.243 0.000 0.878 40 N CB 2.919 41.001 38.487 -0.674 0.000 1.375 40 N HN 0.430 nan 8.380 nan 0.000 0.514 41 P HA 0.140 nan 4.420 nan 0.000 0.253 41 P C 0.462 177.690 177.300 -0.120 0.000 1.260 41 P CA 0.178 63.105 63.100 -0.288 0.000 0.800 41 P CB 0.931 32.742 31.700 0.184 0.000 1.162 42 I N -0.996 119.472 120.570 -0.170 0.000 3.664 42 I HA 0.232 4.403 4.170 0.000 0.000 0.251 42 I C 1.531 177.604 176.117 -0.073 0.000 1.134 42 I CA 0.615 61.872 61.300 -0.072 0.000 1.520 42 I CB -0.873 37.111 38.000 -0.027 0.000 1.638 42 I HN -0.021 nan 8.210 nan 0.000 0.431 43 A N 1.782 124.555 122.820 -0.078 0.000 5.813 43 A HA -0.262 4.058 4.320 0.000 0.000 0.291 43 A C 0.707 178.284 177.584 -0.011 0.000 1.970 43 A CA 2.488 54.501 52.037 -0.040 0.000 0.717 43 A CB -1.745 17.215 19.000 -0.066 0.000 1.222 43 A HN 1.395 nan 8.150 nan 0.000 0.377 44 S N -2.737 112.960 115.700 -0.005 0.000 4.264 44 S HA 0.371 4.841 4.470 0.000 0.000 0.079 44 S C -0.099 174.504 174.600 0.006 0.000 0.855 44 S CA 1.262 59.464 58.200 0.002 0.000 0.881 44 S CB -0.187 63.018 63.200 0.009 0.000 0.809 44 S HN 2.380 nan 8.310 nan 0.000 0.753 45 E N 2.355 122.556 120.200 0.002 0.000 2.722 45 E HA -0.221 4.129 4.350 0.000 0.000 0.265 45 E C 0.147 176.756 176.600 0.016 0.000 1.081 45 E CA 1.383 57.787 56.400 0.007 0.000 0.781 45 E CB -1.637 28.067 29.700 0.006 0.000 1.372 45 E HN 1.044 nan 8.360 nan 0.000 0.423 46 K N 0.783 121.196 120.400 0.021 0.000 2.978 46 K HA 0.000 4.320 4.320 0.000 0.000 0.261 46 K C 0.639 177.265 176.600 0.043 0.000 1.181 46 K CA 0.707 57.013 56.287 0.032 0.000 1.164 46 K CB 0.298 32.823 32.500 0.041 0.000 1.331 46 K HN -0.045 nan 8.250 nan 0.000 0.266 47 E N -1.708 118.513 120.200 0.035 0.000 4.374 47 E HA -0.285 4.065 4.350 0.000 0.000 0.182 47 E C 0.395 177.025 176.600 0.049 0.000 1.240 47 E CA 2.276 58.699 56.400 0.039 0.000 2.386 47 E CB -1.092 28.635 29.700 0.044 0.000 1.805 47 E HN 0.677 nan 8.360 nan 0.000 0.421 48 E N -0.485 119.761 120.200 0.076 0.000 3.232 48 E HA 0.659 5.009 4.350 0.000 0.000 0.248 48 E C 1.054 177.699 176.600 0.075 0.000 1.048 48 E CA 0.430 56.890 56.400 0.101 0.000 1.204 48 E CB 1.037 30.859 29.700 0.203 0.000 1.535 48 E HN 0.354 nan 8.360 nan 0.000 0.567 49 G N -1.230 107.616 108.800 0.077 0.000 3.827 49 G HA2 0.026 3.986 3.960 0.000 0.000 0.218 49 G HA3 0.026 3.986 3.960 0.000 0.000 0.218 49 G C -0.492 174.273 174.900 -0.225 0.000 0.892 49 G CA 0.309 45.387 45.100 -0.038 0.000 0.857 49 G HN 0.495 nan 8.290 nan 0.000 0.508 50 T N 0.515 114.879 114.554 -0.316 0.000 3.578 50 T HA 0.628 4.978 4.350 0.000 0.000 0.343 50 T C -0.741 173.660 174.700 -0.498 0.000 1.126 50 T CA -0.630 61.188 62.100 -0.470 0.000 1.092 50 T CB 2.730 71.557 68.868 -0.068 0.000 1.160 50 T HN 0.353 nan 8.240 nan 0.000 0.469 51 R N 1.393 121.427 120.500 -0.776 0.000 2.981 51 R HA 0.906 5.246 4.340 0.000 0.000 0.228 51 R C -0.031 176.161 176.300 -0.179 0.000 1.421 51 R CA -0.762 55.119 56.100 -0.366 0.000 1.073 51 R CB 0.576 30.731 30.300 -0.242 0.000 1.568 51 R HN 0.448 nan 8.270 nan 0.000 0.514 52 L N -1.321 119.870 121.223 -0.054 0.000 3.003 52 L HA 0.142 4.482 4.340 0.000 0.000 0.335 52 L C -0.963 175.928 176.870 0.035 0.000 1.038 52 L CA 0.626 55.458 54.840 -0.013 0.000 1.555 52 L CB 0.186 42.228 42.059 -0.028 0.000 2.586 52 L HN 0.738 nan 8.230 nan 0.000 0.563 53 D N 0.684 121.109 120.400 0.043 0.000 2.708 53 D HA -0.249 4.391 4.640 0.000 0.000 0.236 53 D C 1.352 177.689 176.300 0.061 0.000 1.146 53 D CA 1.059 55.096 54.000 0.061 0.000 0.662 53 D CB -0.896 39.956 40.800 0.087 0.000 1.059 53 D HN 0.457 nan 8.370 nan 0.000 0.428 54 L N -0.182 121.067 121.223 0.044 0.000 2.119 54 L HA -0.345 3.995 4.340 0.000 0.000 0.226 54 L C 2.242 179.149 176.870 0.061 0.000 1.093 54 L CA 2.527 57.394 54.840 0.045 0.000 0.806 54 L CB -0.431 41.644 42.059 0.028 0.000 0.902 54 L HN 0.292 nan 8.230 nan 0.000 0.444 55 D N -0.785 119.647 120.400 0.053 0.000 2.177 55 D HA -0.243 4.397 4.640 0.000 0.000 0.189 55 D C 2.255 178.603 176.300 0.079 0.000 1.002 55 D CA 1.607 55.638 54.000 0.052 0.000 0.845 55 D CB 0.048 40.870 40.800 0.036 0.000 0.960 55 D HN 0.064 nan 8.370 nan 0.000 0.447 56 R N 0.032 120.590 120.500 0.096 0.000 2.096 56 R HA -0.083 4.257 4.340 0.000 0.000 0.235 56 R C 2.343 178.785 176.300 0.236 0.000 1.127 56 R CA 0.407 56.598 56.100 0.153 0.000 0.968 56 R CB -0.865 29.534 30.300 0.166 0.000 0.861 56 R HN 0.405 nan 8.270 nan 0.000 0.440 57 I N 0.964 121.643 120.570 0.181 0.000 2.118 57 I HA -0.287 3.883 4.170 0.000 0.000 0.241 57 I C 2.440 178.668 176.117 0.185 0.000 1.070 57 I CA 1.673 63.080 61.300 0.179 0.000 1.327 57 I CB -1.482 36.578 38.000 0.101 0.000 1.034 57 I HN 0.078 nan 8.210 nan 0.000 0.405 58 A N 0.044 122.944 122.820 0.134 0.000 1.873 58 A HA -0.328 3.992 4.320 0.000 0.000 0.218 58 A C 2.259 179.915 177.584 0.121 0.000 1.193 58 A CA 2.364 54.464 52.037 0.106 0.000 0.629 58 A CB -1.230 17.815 19.000 0.076 0.000 0.826 58 A HN 0.590 nan 8.150 nan 0.000 0.447 59 H N -1.618 117.465 119.070 0.021 0.000 2.260 59 H HA -0.286 4.270 4.556 0.000 0.000 0.288 59 H C 1.840 177.119 175.328 -0.083 0.000 1.094 59 H CA 2.727 58.729 56.048 -0.077 0.000 1.197 59 H CB -0.701 28.962 29.762 -0.165 0.000 1.346 59 H HN 0.665 nan 8.280 nan 0.000 0.486 60 W N -0.249 121.004 121.300 -0.079 0.000 2.355 60 W HA -0.167 4.493 4.660 0.000 0.000 0.309 60 W C 2.854 179.317 176.519 -0.093 0.000 1.206 60 W CA 1.525 58.791 57.345 -0.131 0.000 1.284 60 W CB -0.691 28.762 29.460 -0.011 0.000 1.145 60 W HN 0.059 nan 8.180 nan 0.000 0.502 61 V N 0.690 120.722 119.914 0.196 0.000 2.231 61 V HA -0.322 3.798 4.120 0.000 0.000 0.250 61 V C 2.341 178.465 176.094 0.049 0.000 1.058 61 V CA 2.195 64.559 62.300 0.106 0.000 1.022 61 V CB -1.825 30.044 31.823 0.078 0.000 0.640 61 V HN 0.408 nan 8.190 nan 0.000 0.445 62 G N -1.339 107.467 108.800 0.011 0.000 2.498 62 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 62 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 62 G C 1.389 176.262 174.900 -0.044 0.000 1.119 62 G CA 0.563 45.652 45.100 -0.018 0.000 0.766 62 G HN 0.626 nan 8.290 nan 0.000 0.552 63 Q N -0.808 118.949 119.800 -0.072 0.000 2.360 63 Q HA 0.300 4.640 4.340 0.000 0.000 0.202 63 Q C 1.605 177.620 176.000 0.026 0.000 0.915 63 Q CA 0.378 56.133 55.803 -0.079 0.000 0.943 63 Q CB 0.604 29.206 28.738 -0.227 0.000 1.064 63 Q HN 0.488 nan 8.270 nan 0.000 0.511 64 G N 0.347 109.180 108.800 0.055 0.000 2.227 64 G HA2 -0.157 3.803 3.960 0.000 0.000 0.168 64 G HA3 -0.157 3.803 3.960 0.000 0.000 0.168 64 G C 0.166 175.117 174.900 0.085 0.000 1.006 64 G CA -0.300 44.839 45.100 0.065 0.000 0.684 64 G HN 0.416 nan 8.290 nan 0.000 0.489 65 A N 0.607 123.506 122.820 0.131 0.000 2.511 65 A HA 0.574 4.894 4.320 0.000 0.000 0.242 65 A C 0.633 178.246 177.584 0.049 0.000 1.069 65 A CA 1.367 53.467 52.037 0.106 0.000 0.763 65 A CB 0.239 19.347 19.000 0.180 0.000 1.001 65 A HN 0.704 nan 8.150 nan 0.000 0.498 66 T N 3.994 118.557 114.554 0.015 0.000 2.929 66 T HA 0.300 4.650 4.350 0.000 0.000 0.331 66 T C 0.172 174.865 174.700 -0.012 0.000 1.120 66 T CA -0.057 62.044 62.100 0.001 0.000 0.973 66 T CB -0.292 68.572 68.868 -0.006 0.000 1.036 66 T HN 0.550 nan 8.240 nan 0.000 0.502 67 I N 4.593 125.158 120.570 -0.008 0.000 2.741 67 I HA 0.101 4.271 4.170 0.000 0.000 0.288 67 I C 0.997 177.092 176.117 -0.037 0.000 1.192 67 I CA 0.405 61.692 61.300 -0.022 0.000 1.426 67 I CB 0.352 38.341 38.000 -0.017 0.000 1.367 67 I HN 0.615 nan 8.210 nan 0.000 0.563 68 S N 5.104 120.773 115.700 -0.051 0.000 2.617 68 S HA 0.110 4.580 4.470 0.000 0.000 0.255 68 S C 0.905 175.461 174.600 -0.073 0.000 1.318 68 S CA -0.056 58.108 58.200 -0.059 0.000 0.978 68 S CB 0.599 63.758 63.200 -0.068 0.000 0.961 68 S HN 0.715 nan 8.310 nan 0.000 0.582 69 D N 1.008 121.361 120.400 -0.077 0.000 2.083 69 D HA -0.080 4.560 4.640 0.000 0.000 0.199 69 D C 2.091 178.318 176.300 -0.122 0.000 0.980 69 D CA 1.377 55.325 54.000 -0.086 0.000 0.851 69 D CB -0.596 40.158 40.800 -0.077 0.000 0.997 69 D HN 0.589 nan 8.370 nan 0.000 0.449 70 R N 1.368 121.776 120.500 -0.153 0.000 2.133 70 R HA -0.160 4.180 4.340 0.000 0.000 0.245 70 R C 2.214 178.354 176.300 -0.267 0.000 1.137 70 R CA 1.642 57.606 56.100 -0.226 0.000 0.947 70 R CB -1.206 28.925 30.300 -0.282 0.000 0.865 70 R HN 0.185 nan 8.270 nan 0.000 0.437 71 V N 0.467 120.241 119.914 -0.232 0.000 2.287 71 V HA -0.196 3.924 4.120 0.000 0.000 0.248 71 V C 2.139 178.134 176.094 -0.165 0.000 1.053 71 V CA 2.380 64.550 62.300 -0.218 0.000 1.027 71 V CB -0.953 30.783 31.823 -0.145 0.000 0.646 71 V HN 0.539 nan 8.190 nan 0.000 0.447 72 A N 0.125 122.871 122.820 -0.122 0.000 1.873 72 A HA -0.186 4.134 4.320 0.000 0.000 0.218 72 A C 2.517 180.042 177.584 -0.099 0.000 1.193 72 A CA 2.781 54.765 52.037 -0.089 0.000 0.629 72 A CB -1.358 17.600 19.000 -0.070 0.000 0.826 72 A HN 0.984 nan 8.150 nan 0.000 0.447 73 A N -0.184 122.564 122.820 -0.120 0.000 1.903 73 A HA -0.176 4.144 4.320 0.000 0.000 0.219 73 A C 2.189 179.698 177.584 -0.124 0.000 1.191 73 A CA 1.783 53.751 52.037 -0.116 0.000 0.638 73 A CB -0.799 18.120 19.000 -0.135 0.000 0.823 73 A HN 0.534 nan 8.150 nan 0.000 0.451 74 L N -0.625 120.492 121.223 -0.177 0.000 2.013 74 L HA -0.255 4.085 4.340 0.000 0.000 0.212 74 L C 2.548 179.357 176.870 -0.102 0.000 1.073 74 L CA 1.733 56.471 54.840 -0.170 0.000 0.753 74 L CB -0.749 41.158 42.059 -0.254 0.000 0.890 74 L HN 0.421 nan 8.230 nan 0.000 0.432 75 I N -0.427 120.090 120.570 -0.089 0.000 2.208 75 I HA -0.299 3.871 4.170 0.000 0.000 0.245 75 I C 2.654 178.744 176.117 -0.043 0.000 1.097 75 I CA 1.315 62.582 61.300 -0.055 0.000 1.363 75 I CB -0.427 37.548 38.000 -0.042 0.000 1.051 75 I HN 0.274 nan 8.210 nan 0.000 0.413 76 K N 0.951 121.322 120.400 -0.048 0.000 2.031 76 K HA -0.120 4.200 4.320 0.000 0.000 0.205 76 K C 1.931 178.510 176.600 -0.035 0.000 1.049 76 K CA 1.271 57.536 56.287 -0.037 0.000 0.939 76 K CB -0.389 32.087 32.500 -0.039 0.000 0.717 76 K HN 0.420 nan 8.250 nan 0.000 0.438 77 E N 0.895 121.069 120.200 -0.044 0.000 2.097 77 E HA -0.141 4.209 4.350 0.000 0.000 0.196 77 E C 0.839 177.423 176.600 -0.027 0.000 1.000 77 E CA 0.672 57.051 56.400 -0.035 0.000 0.804 77 E CB -0.039 29.637 29.700 -0.041 0.000 0.740 77 E HN -0.031 nan 8.360 nan 0.000 0.454 78 V N 2.518 122.414 119.914 -0.030 0.000 2.461 78 V HA 0.054 4.174 4.120 0.000 0.000 0.275 78 V C -0.151 175.932 176.094 -0.018 0.000 1.047 78 V CA -0.821 61.465 62.300 -0.023 0.000 0.955 78 V CB 0.713 32.519 31.823 -0.029 0.000 0.988 78 V HN 0.150 nan 8.190 nan 0.000 0.471 79 N N 5.735 124.427 118.700 -0.013 0.000 2.174 79 N HA 0.088 4.828 4.740 0.000 0.000 0.215 79 N C -0.323 175.183 175.510 -0.007 0.000 1.322 79 N CA 0.417 53.462 53.050 -0.009 0.000 0.880 79 N CB 0.256 38.740 38.487 -0.005 0.000 1.090 79 N HN 0.713 nan 8.380 nan 0.000 0.436 80 K N 0.000 120.398 120.400 -0.004 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 80 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543