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 1cxp_1_A DATA FIRST_RESID 1 DATA SEQUENCE cPEQDKYRTI TGMcNNRRSP TLGASNRAFV RWLPAEYEDG FSLPYGWTPG DATA SEQUENCE VKRNGFPVAL ARAVSNEIVR FPTDQLTPDQ ERSLMFMQWG QLLDHDLDFT DATA SEQUENCE PEPA 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.093 174.090 0.004 0.000 1.270 1 c CA 0.000 56.333 56.329 0.006 0.000 1.963 1 c CB 0.000 42.514 42.510 0.006 0.000 2.134 2 P HA 0.131 nan 4.420 nan 0.000 0.267 2 P C 0.923 178.223 177.300 -0.001 0.000 1.201 2 P CA 0.153 63.255 63.100 0.002 0.000 0.775 2 P CB 0.732 32.434 31.700 0.003 0.000 0.854 3 E N 0.529 120.727 120.200 -0.003 0.000 2.118 3 E HA -0.209 4.166 4.350 0.041 0.000 0.195 3 E C 0.567 177.162 176.600 -0.009 0.000 0.992 3 E CA 1.074 57.471 56.400 -0.005 0.000 0.804 3 E CB 0.253 29.950 29.700 -0.005 0.000 0.741 3 E HN 0.509 nan 8.360 nan 0.000 0.458 4 Q N -0.276 119.516 119.800 -0.013 0.000 2.544 4 Q HA 0.267 4.631 4.340 0.041 0.000 0.291 4 Q C -1.932 174.050 176.000 -0.029 0.000 1.068 4 Q CA -0.689 55.100 55.803 -0.023 0.000 0.785 4 Q CB 1.883 30.604 28.738 -0.027 0.000 1.481 4 Q HN 0.132 nan 8.270 nan 0.000 0.430 5 D N -0.087 120.283 120.400 -0.049 0.000 2.694 5 D HA 0.173 4.838 4.640 0.041 0.000 0.260 5 D C -0.783 175.430 176.300 -0.144 0.000 1.250 5 D CA -0.642 53.317 54.000 -0.069 0.000 0.763 5 D CB 1.014 41.795 40.800 -0.031 0.000 1.311 5 D HN 0.526 nan 8.370 nan 0.000 0.420 6 K N -1.258 118.979 120.400 -0.271 0.000 2.425 6 K HA 0.198 4.543 4.320 0.041 0.000 0.201 6 K C -0.734 175.418 176.600 -0.748 0.000 1.128 6 K CA 0.093 56.052 56.287 -0.546 0.000 1.000 6 K CB 0.475 32.520 32.500 -0.758 0.000 0.961 6 K HN 0.348 nan 8.250 nan 0.000 0.555 7 Y N 0.410 120.715 120.300 0.010 0.000 2.581 7 Y HA 0.420 4.994 4.550 0.041 0.000 0.345 7 Y C -0.318 175.588 175.900 0.011 0.000 1.036 7 Y CA -1.355 56.751 58.100 0.011 0.000 1.042 7 Y CB 1.041 39.506 38.460 0.009 0.000 1.289 7 Y HN -0.257 nan 8.280 nan 0.000 0.471 8 R N 0.605 121.218 120.500 0.188 0.000 2.679 8 R HA 0.224 4.588 4.340 0.041 0.000 0.268 8 R C 0.251 176.611 176.300 0.100 0.000 1.044 8 R CA 0.126 56.291 56.100 0.108 0.000 1.105 8 R CB 0.282 30.633 30.300 0.086 0.000 0.989 8 R HN 0.820 nan 8.270 nan 0.000 0.447 9 T N -0.797 113.795 114.554 0.065 0.000 2.766 9 T HA 0.111 4.485 4.350 0.041 0.000 0.295 9 T C 1.630 176.351 174.700 0.035 0.000 1.024 9 T CA -0.868 61.261 62.100 0.049 0.000 1.018 9 T CB 0.631 69.519 68.868 0.033 0.000 1.002 9 T HN 0.314 nan 8.240 nan 0.000 0.532 10 I N 1.637 122.221 120.570 0.023 0.000 2.286 10 I HA -0.108 4.087 4.170 0.041 0.000 0.245 10 I C 2.872 178.995 176.117 0.009 0.000 1.104 10 I CA 1.954 63.261 61.300 0.012 0.000 1.397 10 I CB -1.663 36.339 38.000 0.003 0.000 1.072 10 I HN 0.968 nan 8.210 nan 0.000 0.417 11 T N -1.984 112.575 114.554 0.009 0.000 3.085 11 T HA 0.156 4.531 4.350 0.041 0.000 0.263 11 T C 1.643 176.347 174.700 0.007 0.000 1.127 11 T CA 0.876 62.978 62.100 0.004 0.000 1.103 11 T CB 0.104 68.972 68.868 0.000 0.000 0.921 11 T HN 0.490 nan 8.240 nan 0.000 0.510 12 G N 0.880 109.689 108.800 0.015 0.000 2.217 12 G HA2 -0.283 3.701 3.960 0.041 0.000 0.246 12 G HA3 -0.283 3.701 3.960 0.041 0.000 0.246 12 G C 0.035 174.945 174.900 0.016 0.000 0.990 12 G CA 0.127 45.238 45.100 0.018 0.000 0.627 12 G HN 0.751 nan 8.290 nan 0.000 0.522 13 M N 0.831 120.438 119.600 0.012 0.000 2.245 13 M HA 0.432 4.937 4.480 0.041 0.000 0.335 13 M C 1.578 177.887 176.300 0.015 0.000 1.155 13 M CA 1.306 56.612 55.300 0.010 0.000 1.055 13 M CB -0.170 32.435 32.600 0.007 0.000 1.670 13 M HN 1.044 nan 8.290 nan 0.000 0.447 14 c N 2.677 121.284 118.600 0.013 0.000 4.784 14 c HA -0.201 4.394 4.570 0.041 0.000 0.261 14 c C 2.119 176.219 174.090 0.016 0.000 1.492 14 c CA 0.726 57.064 56.329 0.014 0.000 1.622 14 c CB -3.212 39.306 42.510 0.013 0.000 1.855 14 c HN 1.053 nan 8.230 nan 0.000 0.662 15 N N 1.799 120.511 118.700 0.020 0.000 2.069 15 N HA -0.131 4.634 4.740 0.041 0.000 0.191 15 N C 0.436 175.958 175.510 0.021 0.000 1.031 15 N CA 1.584 54.648 53.050 0.023 0.000 0.852 15 N CB -0.207 38.297 38.487 0.028 0.000 1.018 15 N HN 0.811 nan 8.380 nan 0.000 0.423 16 N N 0.697 119.409 118.700 0.021 0.000 2.462 16 N HA 0.072 4.836 4.740 0.041 0.000 0.242 16 N C 0.526 176.045 175.510 0.016 0.000 1.010 16 N CA -0.192 52.870 53.050 0.020 0.000 0.939 16 N CB 0.932 39.433 38.487 0.024 0.000 1.127 16 N HN 0.040 nan 8.380 nan 0.000 0.509 17 R N 2.433 122.941 120.500 0.013 0.000 2.081 17 R HA 0.006 4.370 4.340 0.041 0.000 0.235 17 R C 1.889 178.195 176.300 0.010 0.000 1.131 17 R CA 1.613 57.719 56.100 0.010 0.000 0.960 17 R CB -0.010 30.294 30.300 0.007 0.000 0.856 17 R HN 0.568 nan 8.270 nan 0.000 0.436 18 R N -1.233 119.274 120.500 0.011 0.000 2.115 18 R HA 0.051 4.416 4.340 0.041 0.000 0.230 18 R C 0.423 176.731 176.300 0.012 0.000 1.111 18 R CA 1.168 57.275 56.100 0.011 0.000 0.976 18 R CB 0.048 30.355 30.300 0.012 0.000 0.870 18 R HN -0.021 nan 8.270 nan 0.000 0.445 19 S N 0.444 116.153 115.700 0.014 0.000 2.216 19 S HA 0.237 4.732 4.470 0.041 0.000 0.156 19 S C -2.077 172.532 174.600 0.014 0.000 1.665 19 S CA -1.466 56.743 58.200 0.015 0.000 1.262 19 S CB 1.106 64.318 63.200 0.019 0.000 1.207 19 S HN -0.012 nan 8.310 nan 0.000 0.427 20 P HA -0.075 nan 4.420 nan 0.000 0.229 20 P C 1.186 178.491 177.300 0.008 0.000 1.150 20 P CA 1.004 64.110 63.100 0.010 0.000 0.765 20 P CB -0.361 31.344 31.700 0.008 0.000 0.783 21 T N -3.831 110.726 114.554 0.005 0.000 3.060 21 T HA 0.135 4.510 4.350 0.041 0.000 0.249 21 T C 0.870 175.571 174.700 0.001 0.000 1.079 21 T CA -0.225 61.874 62.100 -0.001 0.000 1.013 21 T CB -0.681 68.182 68.868 -0.007 0.000 0.975 21 T HN -0.034 nan 8.240 nan 0.000 0.518 22 L N 2.128 123.358 121.223 0.012 0.000 2.562 22 L HA 0.411 4.776 4.340 0.041 0.000 0.271 22 L C 1.678 178.561 176.870 0.022 0.000 1.167 22 L CA 0.879 55.731 54.840 0.021 0.000 0.917 22 L CB -0.103 41.975 42.059 0.033 0.000 1.187 22 L HN 0.585 nan 8.230 nan 0.000 0.482 23 G N 2.272 111.084 108.800 0.019 0.000 2.199 23 G HA2 -0.269 3.716 3.960 0.041 0.000 0.254 23 G HA3 -0.269 3.716 3.960 0.041 0.000 0.254 23 G C 0.427 175.331 174.900 0.007 0.000 0.982 23 G CA 0.036 45.149 45.100 0.022 0.000 0.632 23 G HN 0.911 nan 8.290 nan 0.000 0.529 24 A N 0.410 123.227 122.820 -0.004 0.000 2.332 24 A HA 0.741 5.086 4.320 0.041 0.000 0.258 24 A C 1.093 178.659 177.584 -0.031 0.000 1.087 24 A CA 0.940 52.971 52.037 -0.010 0.000 0.802 24 A CB 0.367 19.362 19.000 -0.009 0.000 1.042 24 A HN 1.951 nan 8.150 nan 0.000 0.489 25 S N 1.460 117.144 115.700 -0.027 0.000 2.593 25 S HA 0.251 4.746 4.470 0.041 0.000 0.269 25 S C 0.257 174.821 174.600 -0.059 0.000 1.334 25 S CA -0.094 58.082 58.200 -0.040 0.000 1.015 25 S CB 0.166 63.355 63.200 -0.018 0.000 0.912 25 S HN 0.820 nan 8.310 nan 0.000 0.541 26 N N 0.871 119.521 118.700 -0.083 0.000 2.738 26 N HA -0.125 4.640 4.740 0.041 0.000 0.249 26 N C -0.925 174.520 175.510 -0.108 0.000 1.047 26 N CA 0.736 53.730 53.050 -0.092 0.000 0.707 26 N CB -0.852 37.603 38.487 -0.052 0.000 0.937 26 N HN 0.592 nan 8.380 nan 0.000 0.545 27 R N -0.296 120.110 120.500 -0.157 0.000 2.837 27 R HA 0.705 5.070 4.340 0.041 0.000 0.271 27 R C 0.048 176.206 176.300 -0.236 0.000 0.993 27 R CA -0.578 55.434 56.100 -0.147 0.000 0.931 27 R CB 1.126 31.364 30.300 -0.104 0.000 1.206 27 R HN 0.184 nan 8.270 nan 0.000 0.474 28 A N 1.963 124.682 122.820 -0.167 0.000 2.498 28 A HA 0.315 4.660 4.320 0.041 0.000 0.239 28 A C -0.198 177.278 177.584 -0.180 0.000 1.068 28 A CA -0.002 51.934 52.037 -0.169 0.000 0.766 28 A CB -0.214 18.758 19.000 -0.046 0.000 1.003 28 A HN 0.505 nan 8.150 nan 0.000 0.497 29 F N 0.909 120.830 119.950 -0.049 0.000 2.545 29 F HA 0.231 4.784 4.527 0.043 0.000 0.348 29 F C 1.037 176.795 175.800 -0.072 0.000 1.163 29 F CA 0.569 58.522 58.000 -0.077 0.000 1.331 29 F CB 0.608 39.543 39.000 -0.109 0.000 1.138 29 F HN 0.381 nan 8.300 nan 0.000 0.602 30 V N 4.281 124.268 119.914 0.122 0.000 2.732 30 V HA 0.319 4.464 4.120 0.041 0.000 0.297 30 V C -0.080 175.996 176.094 -0.029 0.000 1.060 30 V CA -0.739 61.593 62.300 0.054 0.000 1.038 30 V CB 0.923 32.794 31.823 0.079 0.000 1.003 30 V HN 0.540 nan 8.190 nan 0.000 0.481 31 R N 5.130 125.651 120.500 0.034 0.000 2.255 31 R HA 0.200 4.565 4.340 0.041 0.000 0.326 31 R C -0.009 176.393 176.300 0.171 0.000 0.986 31 R CA -0.329 55.787 56.100 0.026 0.000 0.847 31 R CB 1.153 31.489 30.300 0.061 0.000 1.111 31 R HN 0.854 nan 8.270 nan 0.000 0.452 32 W N 2.291 123.599 121.300 0.014 0.000 2.863 32 W HA 0.208 4.893 4.660 0.041 0.000 0.258 32 W C 0.321 176.841 176.519 0.002 0.000 1.298 32 W CA 0.164 57.514 57.345 0.008 0.000 1.451 32 W CB 0.037 29.498 29.460 0.001 0.000 1.107 32 W HN 0.270 nan 8.180 nan 0.000 0.641 33 L N -0.085 121.256 121.223 0.197 0.000 2.434 33 L HA 0.365 4.730 4.340 0.041 0.000 0.260 33 L C -2.200 174.708 176.870 0.063 0.000 0.983 33 L CA -2.056 52.849 54.840 0.109 0.000 0.820 33 L CB 2.034 44.141 42.059 0.081 0.000 1.361 33 L HN -0.494 nan 8.230 nan 0.000 0.410 34 P HA 0.148 nan 4.420 nan 0.000 0.268 34 P C -0.614 176.682 177.300 -0.005 0.000 1.205 34 P CA -0.230 62.892 63.100 0.037 0.000 0.771 34 P CB 0.646 32.373 31.700 0.045 0.000 0.858 35 A N 2.815 125.617 122.820 -0.030 0.000 2.466 35 A HA 0.128 4.473 4.320 0.041 0.000 0.238 35 A C 0.095 177.561 177.584 -0.197 0.000 1.074 35 A CA -0.029 51.900 52.037 -0.180 0.000 0.774 35 A CB -0.049 18.820 19.000 -0.219 0.000 1.015 35 A HN 0.585 nan 8.150 nan 0.000 0.498 36 E N 0.781 120.777 120.200 -0.340 0.000 2.207 36 E HA 0.411 4.786 4.350 0.041 0.000 0.250 36 E C -1.820 174.625 176.600 -0.257 0.000 0.890 36 E CA -0.033 56.289 56.400 -0.130 0.000 0.749 36 E CB 1.122 30.845 29.700 0.038 0.000 1.193 36 E HN 0.596 nan 8.360 nan 0.000 0.423 37 Y N 0.483 120.739 120.300 -0.073 0.000 2.509 37 Y HA 0.143 4.716 4.550 0.037 0.000 0.341 37 Y C 1.609 177.162 175.900 -0.577 0.000 1.038 37 Y CA -0.925 56.966 58.100 -0.348 0.000 1.089 37 Y CB 1.301 39.572 38.460 -0.314 0.000 1.241 37 Y HN 0.444 nan 8.280 nan 0.000 0.468 38 E N 0.650 120.418 120.200 -0.719 0.000 2.086 38 E HA -0.264 4.111 4.350 0.041 0.000 0.200 38 E C 0.608 177.057 176.600 -0.253 0.000 1.012 38 E CA 2.059 58.075 56.400 -0.639 0.000 0.812 38 E CB 0.091 29.527 29.700 -0.440 0.000 0.743 38 E HN 0.840 nan 8.360 nan 0.000 0.453 39 D N -2.164 118.062 120.400 -0.290 0.000 2.340 39 D HA 0.087 4.752 4.640 0.041 0.000 0.217 39 D C 1.181 177.435 176.300 -0.077 0.000 1.081 39 D CA 0.742 54.611 54.000 -0.219 0.000 0.842 39 D CB 0.527 41.060 40.800 -0.446 0.000 0.934 39 D HN 0.344 nan 8.370 nan 0.000 0.511 40 G N 0.633 109.417 108.800 -0.027 0.000 2.284 40 G HA2 -0.352 3.633 3.960 0.041 0.000 0.247 40 G HA3 -0.352 3.633 3.960 0.041 0.000 0.247 40 G C 0.605 175.657 174.900 0.253 0.000 1.012 40 G CA 0.463 45.648 45.100 0.141 0.000 0.618 40 G HN 0.548 nan 8.290 nan 0.000 0.521 41 F N -2.335 117.640 119.950 0.042 0.000 2.925 41 F HA 0.707 5.262 4.527 0.048 0.000 0.359 41 F C 1.205 176.743 175.800 -0.436 0.000 1.038 41 F CA 0.879 58.859 58.000 -0.033 0.000 1.130 41 F CB 0.164 39.125 39.000 -0.065 0.000 1.093 41 F HN 0.359 nan 8.300 nan 0.000 0.561 42 S N -0.229 114.708 115.700 -1.272 0.000 3.369 42 S HA 0.403 4.898 4.470 0.041 0.000 0.251 42 S C -0.106 173.787 174.600 -1.178 0.000 1.093 42 S CA -0.180 57.243 58.200 -1.296 0.000 0.952 42 S CB -0.467 62.205 63.200 -0.880 0.000 0.965 42 S HN 0.118 nan 8.310 nan 0.000 0.436 43 L N 4.526 125.196 121.223 -0.922 0.000 2.367 43 L HA 0.418 4.783 4.340 0.041 0.000 0.275 43 L C -2.256 174.416 176.870 -0.331 0.000 1.129 43 L CA -1.822 52.580 54.840 -0.731 0.000 0.839 43 L CB 0.680 42.288 42.059 -0.752 0.000 1.133 43 L HN 0.285 nan 8.230 nan 0.000 0.453 44 P HA 0.022 nan 4.420 nan 0.000 0.275 44 P C -0.985 176.342 177.300 0.045 0.000 1.228 44 P CA -0.310 62.840 63.100 0.084 0.000 0.786 44 P CB 0.463 32.262 31.700 0.165 0.000 0.927 45 Y N 0.853 121.233 120.300 0.133 0.000 2.717 45 Y HA 0.227 4.797 4.550 0.033 0.000 0.330 45 Y C 2.053 178.029 175.900 0.127 0.000 1.217 45 Y CA 2.044 60.211 58.100 0.111 0.000 1.506 45 Y CB -0.124 38.374 38.460 0.065 0.000 1.268 45 Y HN 0.812 nan 8.280 nan 0.000 0.561 46 G N 2.483 111.458 108.800 0.292 0.000 2.179 46 G HA2 -0.267 3.718 3.960 0.041 0.000 0.220 46 G HA3 -0.267 3.718 3.960 0.041 0.000 0.220 46 G C 0.928 175.929 174.900 0.168 0.000 0.990 46 G CA 0.177 45.391 45.100 0.191 0.000 0.646 46 G HN 0.795 nan 8.290 nan 0.000 0.517 47 W N 1.564 122.874 121.300 0.017 0.000 2.441 47 W HA 0.163 4.845 4.660 0.037 0.000 0.302 47 W C 0.122 176.634 176.519 -0.011 0.000 1.191 47 W CA 1.878 59.214 57.345 -0.015 0.000 1.327 47 W CB -0.050 29.375 29.460 -0.058 0.000 1.128 47 W HN 0.181 nan 8.180 nan 0.000 0.522 48 T N 2.993 117.686 114.554 0.231 0.000 2.744 48 T HA 0.269 4.644 4.350 0.041 0.000 0.291 48 T C -2.484 172.257 174.700 0.068 0.000 0.957 48 T CA -1.092 61.089 62.100 0.135 0.000 1.002 48 T CB 1.428 70.402 68.868 0.178 0.000 0.919 48 T HN -0.204 nan 8.240 nan 0.000 0.468 49 P HA 0.221 nan 4.420 nan 0.000 0.262 49 P C 1.102 178.423 177.300 0.035 0.000 1.182 49 P CA 0.850 63.958 63.100 0.013 0.000 0.761 49 P CB 0.259 31.953 31.700 -0.011 0.000 0.795 50 G N 1.590 110.415 108.800 0.041 0.000 2.199 50 G HA2 -0.227 3.758 3.960 0.041 0.000 0.254 50 G HA3 -0.227 3.758 3.960 0.041 0.000 0.254 50 G C 0.096 175.033 174.900 0.063 0.000 0.982 50 G CA -0.134 44.992 45.100 0.043 0.000 0.632 50 G HN 0.531 nan 8.290 nan 0.000 0.529 51 V N 1.821 121.789 119.914 0.090 0.000 2.389 51 V HA 0.451 4.596 4.120 0.041 0.000 0.264 51 V C 0.782 176.971 176.094 0.158 0.000 1.049 51 V CA -0.263 62.111 62.300 0.123 0.000 0.932 51 V CB 1.140 33.047 31.823 0.140 0.000 1.011 51 V HN 0.302 nan 8.190 nan 0.000 0.475 52 K N 3.564 124.037 120.400 0.122 0.000 2.138 52 K HA 0.402 4.747 4.320 0.041 0.000 0.251 52 K C 0.234 176.900 176.600 0.110 0.000 1.015 52 K CA -0.328 56.018 56.287 0.099 0.000 0.917 52 K CB 0.476 32.999 32.500 0.039 0.000 1.021 52 K HN 0.592 nan 8.250 nan 0.000 0.485 53 R N 2.024 122.514 120.500 -0.017 0.000 2.288 53 R HA 0.147 4.511 4.340 0.041 0.000 0.326 53 R C -0.695 175.543 176.300 -0.104 0.000 0.959 53 R CA 0.036 55.965 56.100 -0.286 0.000 0.834 53 R CB -0.118 29.760 30.300 -0.703 0.000 1.157 53 R HN 0.863 nan 8.270 nan 0.000 0.470 54 N N 3.115 121.786 118.700 -0.049 0.000 2.727 54 N HA -0.241 4.523 4.740 0.041 0.000 0.249 54 N C 0.448 176.019 175.510 0.102 0.000 1.048 54 N CA 0.758 53.826 53.050 0.031 0.000 0.714 54 N CB -0.571 37.926 38.487 0.017 0.000 0.959 54 N HN 1.099 nan 8.380 nan 0.000 0.544 55 G N -1.865 106.935 108.800 0.001 0.000 2.176 55 G HA2 -0.299 3.686 3.960 0.041 0.000 0.253 55 G HA3 -0.299 3.686 3.960 0.041 0.000 0.253 55 G C -0.065 174.577 174.900 -0.430 0.000 0.979 55 G CA 0.500 45.482 45.100 -0.197 0.000 0.641 55 G HN 0.399 nan 8.290 nan 0.000 0.530 56 F N 1.620 121.548 119.950 -0.036 0.000 2.588 56 F HA 0.615 5.149 4.527 0.012 0.000 0.314 56 F C -1.975 173.808 175.800 -0.029 0.000 1.069 56 F CA -2.279 55.703 58.000 -0.031 0.000 0.931 56 F CB 2.318 41.294 39.000 -0.040 0.000 1.260 56 F HN -0.168 nan 8.300 nan 0.000 0.465 57 P HA 0.062 nan 4.420 nan 0.000 0.271 57 P C -0.579 176.775 177.300 0.091 0.000 1.218 57 P CA -0.075 63.087 63.100 0.103 0.000 0.780 57 P CB 1.108 32.858 31.700 0.083 0.000 0.901 58 V N 2.629 122.590 119.914 0.078 0.000 2.485 58 V HA 0.135 4.280 4.120 0.041 0.000 0.287 58 V C 1.169 177.295 176.094 0.053 0.000 1.022 58 V CA -0.031 62.309 62.300 0.065 0.000 1.067 58 V CB -0.167 31.726 31.823 0.117 0.000 0.967 58 V HN 0.700 nan 8.190 nan 0.000 0.479 59 A N 6.538 129.377 122.820 0.032 0.000 2.450 59 A HA 0.504 4.849 4.320 0.041 0.000 0.255 59 A C -0.219 177.382 177.584 0.028 0.000 1.096 59 A CA -0.495 51.556 52.037 0.024 0.000 0.778 59 A CB -0.073 18.930 19.000 0.005 0.000 1.031 59 A HN 0.698 nan 8.150 nan 0.000 0.494 60 L N 2.523 123.762 121.223 0.026 0.000 2.513 60 L HA 0.101 4.466 4.340 0.041 0.000 0.272 60 L C 1.784 178.667 176.870 0.021 0.000 1.187 60 L CA 1.253 56.107 54.840 0.024 0.000 0.895 60 L CB 0.003 42.072 42.059 0.017 0.000 1.147 60 L HN 0.881 nan 8.230 nan 0.000 0.483 61 A N 4.003 126.838 122.820 0.025 0.000 1.917 61 A HA -0.233 4.111 4.320 0.041 0.000 0.219 61 A C 2.289 179.884 177.584 0.018 0.000 1.182 61 A CA 1.776 53.826 52.037 0.022 0.000 0.633 61 A CB -0.373 18.643 19.000 0.027 0.000 0.819 61 A HN 0.790 nan 8.150 nan 0.000 0.448 62 R N 0.119 120.629 120.500 0.017 0.000 2.115 62 R HA 0.042 4.407 4.340 0.041 0.000 0.230 62 R C 2.076 178.384 176.300 0.014 0.000 1.111 62 R CA 1.812 57.921 56.100 0.014 0.000 0.976 62 R CB -0.886 29.420 30.300 0.011 0.000 0.870 62 R HN 0.392 nan 8.270 nan 0.000 0.445 63 A N -0.281 122.547 122.820 0.013 0.000 1.898 63 A HA -0.052 4.293 4.320 0.041 0.000 0.216 63 A C 2.284 179.876 177.584 0.013 0.000 1.181 63 A CA 1.594 53.638 52.037 0.012 0.000 0.620 63 A CB -0.663 18.344 19.000 0.012 0.000 0.819 63 A HN 0.161 nan 8.150 nan 0.000 0.442 64 V N -0.343 119.578 119.914 0.012 0.000 2.295 64 V HA -0.233 3.912 4.120 0.041 0.000 0.246 64 V C 2.811 178.915 176.094 0.016 0.000 1.049 64 V CA 2.343 64.649 62.300 0.010 0.000 1.024 64 V CB -0.903 30.924 31.823 0.006 0.000 0.648 64 V HN 0.660 nan 8.190 nan 0.000 0.447 65 S N 0.391 116.103 115.700 0.020 0.000 2.359 65 S HA -0.245 4.250 4.470 0.041 0.000 0.224 65 S C 1.939 176.557 174.600 0.031 0.000 1.035 65 S CA 2.070 60.286 58.200 0.027 0.000 1.018 65 S CB -0.466 62.750 63.200 0.025 0.000 0.876 65 S HN 0.660 nan 8.310 nan 0.000 0.448 66 N N 1.122 119.836 118.700 0.023 0.000 2.120 66 N HA -0.036 4.729 4.740 0.041 0.000 0.188 66 N C 1.636 177.161 175.510 0.026 0.000 1.024 66 N CA 1.236 54.299 53.050 0.022 0.000 0.852 66 N CB -0.405 38.091 38.487 0.014 0.000 1.003 66 N HN 0.473 nan 8.380 nan 0.000 0.424 67 E N -0.197 120.017 120.200 0.022 0.000 2.318 67 E HA 0.164 4.539 4.350 0.041 0.000 0.193 67 E C 1.746 178.361 176.600 0.026 0.000 0.998 67 E CA 0.265 56.678 56.400 0.021 0.000 0.859 67 E CB 0.522 30.231 29.700 0.014 0.000 0.812 67 E HN 0.443 nan 8.360 nan 0.000 0.492 68 I N -0.781 119.806 120.570 0.028 0.000 3.971 68 I HA -0.022 4.172 4.170 0.041 0.000 0.303 68 I C 1.841 177.984 176.117 0.044 0.000 1.233 68 I CA 0.237 61.553 61.300 0.027 0.000 1.346 68 I CB 0.483 38.490 38.000 0.012 0.000 1.273 68 I HN -0.152 nan 8.210 nan 0.000 0.448 69 V N 0.664 120.612 119.914 0.057 0.000 2.500 69 V HA 0.026 4.171 4.120 0.041 0.000 0.243 69 V C 1.447 177.637 176.094 0.161 0.000 1.039 69 V CA 0.356 62.709 62.300 0.088 0.000 1.053 69 V CB -0.464 31.403 31.823 0.073 0.000 0.695 69 V HN 0.290 nan 8.190 nan 0.000 0.463 70 R N 1.240 121.812 120.500 0.120 0.000 2.583 70 R HA 0.134 4.499 4.340 0.041 0.000 0.274 70 R C -0.734 175.693 176.300 0.213 0.000 0.998 70 R CA 0.347 56.518 56.100 0.117 0.000 1.081 70 R CB 0.123 30.452 30.300 0.049 0.000 0.940 70 R HN 0.407 nan 8.270 nan 0.000 0.413 71 F N 2.336 122.289 119.950 0.005 0.000 2.668 71 F HA 0.530 5.080 4.527 0.038 0.000 0.309 71 F C -2.838 172.965 175.800 0.006 0.000 1.117 71 F CA -2.873 55.130 58.000 0.005 0.000 0.951 71 F CB 0.626 39.629 39.000 0.006 0.000 1.323 71 F HN 0.401 nan 8.300 nan 0.000 0.451 72 P HA 0.243 nan 4.420 nan 0.000 0.266 72 P C 0.536 177.603 177.300 -0.388 0.000 1.215 72 P CA -0.018 62.965 63.100 -0.195 0.000 0.763 72 P CB 1.120 32.817 31.700 -0.005 0.000 0.806 73 T N 0.784 115.078 114.554 -0.434 0.000 2.803 73 T HA -0.173 4.201 4.350 0.041 0.000 0.269 73 T C 1.195 175.840 174.700 -0.092 0.000 1.052 73 T CA 1.803 63.685 62.100 -0.363 0.000 1.136 73 T CB -0.486 68.242 68.868 -0.233 0.000 0.864 73 T HN 0.608 nan 8.240 nan 0.000 0.467 74 D N 0.868 121.242 120.400 -0.043 0.000 2.371 74 D HA -0.078 4.587 4.640 0.041 0.000 0.221 74 D C 1.758 178.103 176.300 0.075 0.000 0.986 74 D CA 0.465 54.476 54.000 0.018 0.000 0.899 74 D CB -0.299 40.505 40.800 0.007 0.000 0.902 74 D HN 0.231 nan 8.370 nan 0.000 0.530 75 Q N 0.055 119.940 119.800 0.141 0.000 2.403 75 Q HA 0.160 4.524 4.340 0.041 0.000 0.203 75 Q C 0.873 177.038 176.000 0.274 0.000 0.932 75 Q CA -0.310 55.618 55.803 0.208 0.000 0.945 75 Q CB 0.423 29.328 28.738 0.278 0.000 1.045 75 Q HN 0.441 nan 8.270 nan 0.000 0.511 76 L N 1.938 123.372 121.223 0.352 0.000 2.559 76 L HA -0.039 4.326 4.340 0.041 0.000 0.282 76 L C -0.488 176.463 176.870 0.134 0.000 1.232 76 L CA 0.747 55.777 54.840 0.318 0.000 0.885 76 L CB 0.577 42.802 42.059 0.276 0.000 1.131 76 L HN -0.084 nan 8.230 nan 0.000 0.498 77 T N 6.074 120.670 114.554 0.070 0.000 2.756 77 T HA 0.424 4.799 4.350 0.041 0.000 0.290 77 T C -2.214 172.504 174.700 0.029 0.000 0.985 77 T CA -0.891 61.227 62.100 0.030 0.000 0.955 77 T CB 1.033 69.894 68.868 -0.011 0.000 0.930 77 T HN 0.495 nan 8.240 nan 0.000 0.451 78 P HA 0.192 nan 4.420 nan 0.000 0.271 78 P C -0.470 176.837 177.300 0.012 0.000 1.216 78 P CA -0.476 62.640 63.100 0.027 0.000 0.771 78 P CB 0.465 32.180 31.700 0.024 0.000 0.864 79 D N 2.176 122.583 120.400 0.012 0.000 2.352 79 D HA 0.006 4.671 4.640 0.041 0.000 0.245 79 D C 0.812 177.099 176.300 -0.021 0.000 1.224 79 D CA 0.127 54.122 54.000 -0.008 0.000 0.879 79 D CB 0.652 41.447 40.800 -0.008 0.000 1.057 79 D HN 0.294 nan 8.370 nan 0.000 0.491 80 Q N 2.205 121.990 119.800 -0.026 0.000 2.364 80 Q HA -0.132 4.233 4.340 0.041 0.000 0.209 80 Q C 0.517 176.489 176.000 -0.046 0.000 0.977 80 Q CA 1.020 56.806 55.803 -0.028 0.000 0.885 80 Q CB 0.346 29.069 28.738 -0.025 0.000 0.941 80 Q HN 0.583 nan 8.270 nan 0.000 0.464 81 E N -0.424 119.734 120.200 -0.070 0.000 2.548 81 E HA 0.136 4.510 4.350 0.041 0.000 0.206 81 E C -0.464 176.038 176.600 -0.164 0.000 1.005 81 E CA -0.100 56.238 56.400 -0.104 0.000 0.951 81 E CB 0.758 30.393 29.700 -0.109 0.000 1.035 81 E HN -0.016 nan 8.360 nan 0.000 0.470 82 R N 0.542 120.956 120.500 -0.143 0.000 2.651 82 R HA 0.333 4.697 4.340 0.041 0.000 0.278 82 R C -0.436 175.841 176.300 -0.039 0.000 1.010 82 R CA -0.558 55.429 56.100 -0.188 0.000 0.896 82 R CB 1.754 31.853 30.300 -0.334 0.000 1.211 82 R HN 0.065 nan 8.270 nan 0.000 0.456 83 S N 0.849 116.555 115.700 0.010 0.000 2.672 83 S HA 0.214 4.708 4.470 0.041 0.000 0.276 83 S C 1.043 175.724 174.600 0.136 0.000 1.207 83 S CA -0.736 57.502 58.200 0.063 0.000 1.002 83 S CB 1.041 64.275 63.200 0.057 0.000 0.998 83 S HN 0.495 nan 8.310 nan 0.000 0.542 84 L N 0.667 121.955 121.223 0.109 0.000 2.275 84 L HA 0.120 4.485 4.340 0.041 0.000 0.215 84 L C 2.206 179.157 176.870 0.136 0.000 1.119 84 L CA 1.476 56.387 54.840 0.118 0.000 0.790 84 L CB -1.275 40.831 42.059 0.079 0.000 0.919 84 L HN 0.919 nan 8.230 nan 0.000 0.443 85 M N -1.662 118.021 119.600 0.139 0.000 2.213 85 M HA -0.239 4.266 4.480 0.041 0.000 0.263 85 M C 1.999 178.436 176.300 0.228 0.000 1.062 85 M CA 1.585 56.980 55.300 0.157 0.000 1.105 85 M CB -0.717 31.958 32.600 0.125 0.000 1.385 85 M HN 0.310 nan 8.290 nan 0.000 0.417 86 F N 0.117 120.109 119.950 0.070 0.000 2.134 86 F HA -0.240 4.312 4.527 0.041 0.000 0.299 86 F C 2.212 178.072 175.800 0.101 0.000 1.097 86 F CA 2.016 60.064 58.000 0.079 0.000 1.264 86 F CB -0.532 38.492 39.000 0.041 0.000 1.001 86 F HN 0.256 nan 8.300 nan 0.000 0.479 87 M N 0.250 119.903 119.600 0.087 0.000 2.086 87 M HA -0.222 4.283 4.480 0.041 0.000 0.261 87 M C 2.171 178.444 176.300 -0.044 0.000 1.067 87 M CA 1.884 57.159 55.300 -0.042 0.000 1.116 87 M CB -0.950 31.675 32.600 0.042 0.000 1.348 87 M HN 0.316 nan 8.290 nan 0.000 0.407 88 Q N -0.220 119.601 119.800 0.034 0.000 2.119 88 Q HA -0.190 4.174 4.340 0.041 0.000 0.201 88 Q C 1.843 177.851 176.000 0.012 0.000 0.972 88 Q CA 1.931 57.744 55.803 0.017 0.000 0.847 88 Q CB -0.854 27.917 28.738 0.056 0.000 0.903 88 Q HN 0.706 nan 8.270 nan 0.000 0.433 89 W N 0.103 121.353 121.300 -0.083 0.000 2.402 89 W HA -0.074 4.610 4.660 0.041 0.000 0.286 89 W C 1.563 178.004 176.519 -0.130 0.000 1.221 89 W CA 1.551 58.847 57.345 -0.081 0.000 1.257 89 W CB -0.434 29.003 29.460 -0.040 0.000 1.120 89 W HN 0.299 nan 8.180 nan 0.000 0.551 90 G N 0.466 109.228 108.800 -0.064 0.000 2.446 90 G HA2 -0.378 3.607 3.960 0.041 0.000 0.217 90 G HA3 -0.378 3.607 3.960 0.041 0.000 0.217 90 G C 1.430 176.186 174.900 -0.239 0.000 1.168 90 G CA 1.233 46.232 45.100 -0.168 0.000 0.771 90 G HN 0.414 nan 8.290 nan 0.000 0.551 91 Q N -0.574 119.068 119.800 -0.263 0.000 2.079 91 Q HA -0.061 4.304 4.340 0.041 0.000 0.200 91 Q C 2.497 178.131 176.000 -0.610 0.000 0.974 91 Q CA 1.210 56.769 55.803 -0.406 0.000 0.840 91 Q CB -0.231 28.298 28.738 -0.350 0.000 0.898 91 Q HN 0.386 nan 8.270 nan 0.000 0.430 92 L N 0.665 121.595 121.223 -0.488 0.000 2.012 92 L HA -0.190 4.175 4.340 0.041 0.000 0.210 92 L C 2.206 178.787 176.870 -0.483 0.000 1.073 92 L CA 1.521 56.065 54.840 -0.493 0.000 0.748 92 L CB -0.676 41.046 42.059 -0.562 0.000 0.891 92 L HN 0.397 nan 8.230 nan 0.000 0.431 93 L N -0.462 120.416 121.223 -0.575 0.000 2.056 93 L HA -0.213 4.151 4.340 0.041 0.000 0.207 93 L C 2.269 179.035 176.870 -0.173 0.000 1.078 93 L CA 2.143 56.744 54.840 -0.399 0.000 0.749 93 L CB -1.145 40.711 42.059 -0.338 0.000 0.901 93 L HN 0.506 nan 8.230 nan 0.000 0.433 94 D N -1.016 119.289 120.400 -0.158 0.000 2.133 94 D HA -0.290 4.375 4.640 0.041 0.000 0.195 94 D C 1.711 178.093 176.300 0.138 0.000 0.997 94 D CA 1.750 55.741 54.000 -0.016 0.000 0.840 94 D CB -0.135 40.649 40.800 -0.028 0.000 0.947 94 D HN 0.681 nan 8.370 nan 0.000 0.452 95 H N -0.867 118.154 119.070 -0.082 0.000 2.559 95 H HA -0.051 4.529 4.556 0.040 0.000 0.273 95 H C 1.249 176.536 175.328 -0.068 0.000 1.000 95 H CA 0.273 56.281 56.048 -0.067 0.000 1.195 95 H CB 0.453 30.153 29.762 -0.104 0.000 1.368 95 H HN 0.126 nan 8.280 nan 0.000 0.592 96 D N 0.396 120.814 120.400 0.030 0.000 2.271 96 D HA -0.033 4.632 4.640 0.041 0.000 0.206 96 D C 1.904 178.225 176.300 0.034 0.000 0.967 96 D CA 0.405 54.405 54.000 -0.000 0.000 0.867 96 D CB 0.442 41.214 40.800 -0.047 0.000 0.960 96 D HN 0.349 nan 8.370 nan 0.000 0.509 97 L N -0.064 121.193 121.223 0.056 0.000 2.286 97 L HA 0.203 4.568 4.340 0.041 0.000 0.203 97 L C 0.318 177.259 176.870 0.118 0.000 1.068 97 L CA 0.461 55.346 54.840 0.075 0.000 0.811 97 L CB 0.058 42.157 42.059 0.066 0.000 0.989 97 L HN -0.013 nan 8.230 nan 0.000 0.467 98 D N -1.265 119.227 120.400 0.154 0.000 2.837 98 D HA 0.289 4.954 4.640 0.041 0.000 0.220 98 D C -1.598 174.865 176.300 0.272 0.000 1.236 98 D CA -0.370 53.766 54.000 0.225 0.000 0.838 98 D CB 2.839 43.812 40.800 0.287 0.000 1.647 98 D HN -0.177 nan 8.370 nan 0.000 0.486 99 F N 1.001 120.998 119.950 0.078 0.000 2.585 99 F HA 0.363 4.916 4.527 0.042 0.000 0.319 99 F C -1.200 174.646 175.800 0.077 0.000 1.165 99 F CA -0.301 57.715 58.000 0.027 0.000 0.949 99 F CB 2.252 41.218 39.000 -0.057 0.000 1.218 99 F HN 0.216 nan 8.300 nan 0.000 0.453 100 T N 7.953 122.218 114.554 -0.482 0.000 2.832 100 T HA 0.345 4.719 4.350 0.041 0.000 0.313 100 T C -2.449 171.797 174.700 -0.757 0.000 1.035 100 T CA -1.059 60.830 62.100 -0.351 0.000 0.950 100 T CB 0.518 69.366 68.868 -0.033 0.000 0.984 100 T HN 0.359 nan 8.240 nan 0.000 0.486 101 P HA 0.292 nan 4.420 nan 0.000 0.269 101 P C -0.412 176.742 177.300 -0.244 0.000 1.209 101 P CA -0.269 62.540 63.100 -0.486 0.000 0.776 101 P CB 1.266 32.843 31.700 -0.205 0.000 0.876 102 E N 1.361 121.472 120.200 -0.149 0.000 2.336 102 E HA 0.444 4.819 4.350 0.041 0.000 0.267 102 E C -2.072 174.517 176.600 -0.019 0.000 0.906 102 E CA -1.850 54.511 56.400 -0.065 0.000 0.781 102 E CB 0.916 30.592 29.700 -0.041 0.000 1.261 102 E HN 0.483 nan 8.360 nan 0.000 0.436 103 P HA 0.188 nan 4.420 nan 0.000 0.271 103 P C -0.868 176.443 177.300 0.017 0.000 1.218 103 P CA -0.264 62.839 63.100 0.005 0.000 0.780 103 P CB 0.882 32.585 31.700 0.004 0.000 0.901 104 A N 0.000 122.833 122.820 0.021 0.000 2.254 104 A HA 0.000 4.345 4.320 0.041 0.000 0.244 104 A CA 0.000 52.052 52.037 0.026 0.000 0.836 104 A CB 0.000 19.015 19.000 0.025 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486