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 1mhl_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 0.005 0.000 1.270 1 c CA 0.000 56.333 56.329 0.007 0.000 1.963 1 c CB 0.000 42.514 42.510 0.007 0.000 2.134 2 P HA 0.148 nan 4.420 nan 0.000 0.268 2 P C 0.585 177.885 177.300 -0.000 0.000 1.204 2 P CA 0.429 63.531 63.100 0.003 0.000 0.768 2 P CB 0.854 32.556 31.700 0.005 0.000 0.842 3 E N 1.003 121.202 120.200 -0.002 0.000 2.160 3 E HA -0.203 4.168 4.350 0.035 0.000 0.195 3 E C -0.172 176.422 176.600 -0.009 0.000 0.991 3 E CA 1.135 57.532 56.400 -0.004 0.000 0.810 3 E CB 0.325 30.023 29.700 -0.004 0.000 0.742 3 E HN 0.535 nan 8.360 nan 0.000 0.466 4 Q N 0.467 120.260 119.800 -0.012 0.000 2.397 4 Q HA 0.345 4.706 4.340 0.035 0.000 0.275 4 Q C -1.582 174.402 176.000 -0.026 0.000 1.090 4 Q CA -0.753 55.036 55.803 -0.022 0.000 0.809 4 Q CB 2.318 31.041 28.738 -0.025 0.000 1.362 4 Q HN 0.093 nan 8.270 nan 0.000 0.431 5 D N -0.907 119.466 120.400 -0.044 0.000 2.623 5 D HA 0.262 4.923 4.640 0.035 0.000 0.241 5 D C -0.549 175.676 176.300 -0.125 0.000 1.241 5 D CA -0.843 53.125 54.000 -0.053 0.000 0.788 5 D CB 1.304 42.093 40.800 -0.018 0.000 1.413 5 D HN 0.474 nan 8.370 nan 0.000 0.429 6 K N -0.959 119.297 120.400 -0.240 0.000 2.464 6 K HA 0.170 4.512 4.320 0.035 0.000 0.206 6 K C -0.693 175.563 176.600 -0.573 0.000 1.186 6 K CA 0.006 56.004 56.287 -0.483 0.000 0.990 6 K CB 0.527 32.559 32.500 -0.780 0.000 1.003 6 K HN 0.367 nan 8.250 nan 0.000 0.562 7 Y N 0.556 120.862 120.300 0.009 0.000 2.602 7 Y HA 0.440 5.011 4.550 0.035 0.000 0.342 7 Y C -0.186 175.720 175.900 0.010 0.000 1.029 7 Y CA -1.249 56.857 58.100 0.010 0.000 1.080 7 Y CB 0.963 39.429 38.460 0.009 0.000 1.284 7 Y HN -0.269 nan 8.280 nan 0.000 0.485 8 R N 0.415 121.028 120.500 0.188 0.000 2.594 8 R HA 0.312 4.673 4.340 0.035 0.000 0.272 8 R C 0.107 176.461 176.300 0.091 0.000 1.074 8 R CA -0.212 55.951 56.100 0.104 0.000 1.105 8 R CB 0.365 30.714 30.300 0.080 0.000 1.008 8 R HN 0.809 nan 8.270 nan 0.000 0.472 9 T N -0.926 113.664 114.554 0.061 0.000 2.788 9 T HA 0.127 4.499 4.350 0.035 0.000 0.287 9 T C 1.559 176.278 174.700 0.032 0.000 1.007 9 T CA -0.848 61.279 62.100 0.045 0.000 1.005 9 T CB 0.645 69.532 68.868 0.032 0.000 1.012 9 T HN 0.295 nan 8.240 nan 0.000 0.530 10 I N 0.491 121.072 120.570 0.019 0.000 2.353 10 I HA -0.085 4.107 4.170 0.035 0.000 0.248 10 I C 2.672 178.793 176.117 0.007 0.000 1.119 10 I CA 1.353 62.658 61.300 0.009 0.000 1.417 10 I CB -1.540 36.460 38.000 0.000 0.000 1.078 10 I HN 0.778 nan 8.210 nan 0.000 0.421 11 T N -0.063 114.495 114.554 0.007 0.000 2.995 11 T HA 0.057 4.428 4.350 0.035 0.000 0.269 11 T C 1.465 176.168 174.700 0.006 0.000 1.091 11 T CA 1.219 63.321 62.100 0.003 0.000 1.128 11 T CB -0.078 68.791 68.868 0.002 0.000 0.891 11 T HN 0.637 nan 8.240 nan 0.000 0.492 12 G N 0.984 109.793 108.800 0.014 0.000 2.175 12 G HA2 -0.262 3.719 3.960 0.035 0.000 0.244 12 G HA3 -0.262 3.719 3.960 0.035 0.000 0.244 12 G C 0.161 175.071 174.900 0.016 0.000 0.982 12 G CA 0.410 45.520 45.100 0.018 0.000 0.641 12 G HN 0.532 nan 8.290 nan 0.000 0.527 13 M N 0.465 120.073 119.600 0.012 0.000 2.245 13 M HA 0.525 5.026 4.480 0.035 0.000 0.330 13 M C 1.617 177.927 176.300 0.015 0.000 1.098 13 M CA 1.055 56.362 55.300 0.011 0.000 1.172 13 M CB 0.318 32.922 32.600 0.007 0.000 1.467 13 M HN 0.960 nan 8.290 nan 0.000 0.454 14 c N 2.666 121.275 118.600 0.014 0.000 4.400 14 c HA -0.172 4.419 4.570 0.035 0.000 0.275 14 c C 1.968 176.068 174.090 0.017 0.000 1.391 14 c CA 0.848 57.186 56.329 0.015 0.000 1.816 14 c CB -3.298 39.220 42.510 0.014 0.000 1.404 14 c HN 1.042 nan 8.230 nan 0.000 0.754 15 N N 1.619 120.332 118.700 0.021 0.000 2.171 15 N HA -0.082 4.679 4.740 0.035 0.000 0.184 15 N C 0.393 175.916 175.510 0.021 0.000 1.021 15 N CA 1.236 54.300 53.050 0.023 0.000 0.854 15 N CB -0.100 38.404 38.487 0.028 0.000 0.994 15 N HN 0.806 nan 8.380 nan 0.000 0.426 16 N N 0.870 119.582 118.700 0.021 0.000 2.437 16 N HA 0.118 4.879 4.740 0.035 0.000 0.259 16 N C 0.321 175.841 175.510 0.016 0.000 0.983 16 N CA -0.186 52.877 53.050 0.021 0.000 0.937 16 N CB 0.792 39.293 38.487 0.024 0.000 1.122 16 N HN 0.143 nan 8.380 nan 0.000 0.499 17 R N 2.251 122.759 120.500 0.014 0.000 2.236 17 R HA 0.102 4.463 4.340 0.035 0.000 0.208 17 R C 1.709 178.016 176.300 0.011 0.000 1.036 17 R CA 0.709 56.816 56.100 0.011 0.000 1.001 17 R CB 0.394 30.699 30.300 0.008 0.000 0.896 17 R HN 0.493 nan 8.270 nan 0.000 0.464 18 R N -0.640 119.867 120.500 0.012 0.000 2.127 18 R HA 0.093 4.454 4.340 0.035 0.000 0.217 18 R C 0.416 176.724 176.300 0.013 0.000 1.074 18 R CA 0.690 56.797 56.100 0.012 0.000 0.991 18 R CB 0.368 30.676 30.300 0.013 0.000 0.895 18 R HN -0.108 nan 8.270 nan 0.000 0.450 19 S N 0.386 116.095 115.700 0.015 0.000 2.395 19 S HA 0.284 4.775 4.470 0.035 0.000 0.207 19 S C -2.257 172.352 174.600 0.015 0.000 1.454 19 S CA -1.616 56.593 58.200 0.015 0.000 1.211 19 S CB 1.252 64.464 63.200 0.020 0.000 1.093 19 S HN -0.064 nan 8.310 nan 0.000 0.472 20 P HA -0.035 nan 4.420 nan 0.000 0.225 20 P C 1.385 178.690 177.300 0.009 0.000 1.148 20 P CA 0.935 64.042 63.100 0.011 0.000 0.779 20 P CB -0.152 31.553 31.700 0.008 0.000 0.780 21 T N -4.505 110.053 114.554 0.007 0.000 3.081 21 T HA 0.099 4.470 4.350 0.035 0.000 0.250 21 T C 0.683 175.386 174.700 0.004 0.000 1.100 21 T CA -0.143 61.958 62.100 0.001 0.000 1.038 21 T CB -0.681 68.184 68.868 -0.005 0.000 0.962 21 T HN -0.212 nan 8.240 nan 0.000 0.516 22 L N 2.732 123.964 121.223 0.014 0.000 2.597 22 L HA 0.431 4.792 4.340 0.035 0.000 0.271 22 L C 1.590 178.474 176.870 0.023 0.000 1.157 22 L CA 1.260 56.113 54.840 0.022 0.000 0.928 22 L CB -0.475 41.603 42.059 0.032 0.000 1.216 22 L HN 0.623 nan 8.230 nan 0.000 0.481 23 G N 2.455 111.266 108.800 0.019 0.000 2.195 23 G HA2 -0.198 3.783 3.960 0.035 0.000 0.246 23 G HA3 -0.198 3.783 3.960 0.035 0.000 0.246 23 G C 0.524 175.428 174.900 0.006 0.000 0.984 23 G CA 0.121 45.234 45.100 0.021 0.000 0.633 23 G HN 1.003 nan 8.290 nan 0.000 0.525 24 A N 0.432 123.250 122.820 -0.003 0.000 2.332 24 A HA 0.752 5.093 4.320 0.035 0.000 0.258 24 A C 1.083 178.650 177.584 -0.029 0.000 1.087 24 A CA 0.989 53.021 52.037 -0.009 0.000 0.802 24 A CB 0.388 19.384 19.000 -0.007 0.000 1.042 24 A HN 1.971 nan 8.150 nan 0.000 0.489 25 S N 1.186 116.870 115.700 -0.027 0.000 2.603 25 S HA 0.302 4.794 4.470 0.035 0.000 0.268 25 S C 0.197 174.765 174.600 -0.054 0.000 1.317 25 S CA -0.164 58.011 58.200 -0.041 0.000 1.012 25 S CB 0.224 63.412 63.200 -0.021 0.000 0.926 25 S HN 0.814 nan 8.310 nan 0.000 0.539 26 N N 1.085 119.739 118.700 -0.077 0.000 2.727 26 N HA -0.122 4.639 4.740 0.035 0.000 0.251 26 N C -1.022 174.432 175.510 -0.094 0.000 1.040 26 N CA 0.714 53.714 53.050 -0.082 0.000 0.712 26 N CB -0.875 37.585 38.487 -0.045 0.000 0.912 26 N HN 0.604 nan 8.380 nan 0.000 0.545 27 R N -0.430 119.987 120.500 -0.139 0.000 2.771 27 R HA 0.690 5.051 4.340 0.035 0.000 0.274 27 R C -0.039 176.139 176.300 -0.204 0.000 0.987 27 R CA -0.576 55.449 56.100 -0.126 0.000 0.908 27 R CB 1.219 31.465 30.300 -0.090 0.000 1.213 27 R HN 0.194 nan 8.270 nan 0.000 0.468 28 A N 2.203 124.937 122.820 -0.143 0.000 2.483 28 A HA 0.344 4.685 4.320 0.035 0.000 0.238 28 A C -0.259 177.243 177.584 -0.137 0.000 1.070 28 A CA 0.026 51.980 52.037 -0.139 0.000 0.770 28 A CB -0.135 18.848 19.000 -0.029 0.000 1.008 28 A HN 0.448 nan 8.150 nan 0.000 0.497 29 F N 0.711 120.636 119.950 -0.041 0.000 2.535 29 F HA 0.296 4.845 4.527 0.037 0.000 0.332 29 F C 0.964 176.728 175.800 -0.061 0.000 1.208 29 F CA 0.593 58.553 58.000 -0.066 0.000 1.330 29 F CB 0.574 39.515 39.000 -0.098 0.000 1.167 29 F HN 0.363 nan 8.300 nan 0.000 0.597 30 V N 3.519 123.514 119.914 0.135 0.000 2.644 30 V HA 0.454 4.595 4.120 0.035 0.000 0.295 30 V C -0.267 175.819 176.094 -0.014 0.000 1.053 30 V CA -0.874 61.465 62.300 0.066 0.000 0.987 30 V CB 1.218 33.093 31.823 0.086 0.000 1.006 30 V HN 0.537 nan 8.190 nan 0.000 0.472 31 R N 4.942 125.464 120.500 0.038 0.000 2.255 31 R HA 0.197 4.558 4.340 0.035 0.000 0.326 31 R C 0.010 176.401 176.300 0.151 0.000 0.986 31 R CA -0.331 55.783 56.100 0.022 0.000 0.847 31 R CB 1.127 31.461 30.300 0.057 0.000 1.111 31 R HN 0.862 nan 8.270 nan 0.000 0.452 32 W N 2.222 123.526 121.300 0.007 0.000 2.576 32 W HA 0.160 4.841 4.660 0.035 0.000 0.270 32 W C 0.441 176.960 176.519 0.001 0.000 1.255 32 W CA 0.266 57.614 57.345 0.005 0.000 1.314 32 W CB 0.071 29.530 29.460 -0.002 0.000 1.101 32 W HN 0.284 nan 8.180 nan 0.000 0.595 33 L N -0.009 121.324 121.223 0.183 0.000 2.371 33 L HA 0.365 4.726 4.340 0.035 0.000 0.262 33 L C -2.048 174.860 176.870 0.065 0.000 1.006 33 L CA -2.060 52.843 54.840 0.105 0.000 0.818 33 L CB 1.827 43.935 42.059 0.081 0.000 1.354 33 L HN -0.483 nan 8.230 nan 0.000 0.415 34 P HA 0.106 nan 4.420 nan 0.000 0.266 34 P C -0.722 176.584 177.300 0.009 0.000 1.195 34 P CA -0.195 62.931 63.100 0.043 0.000 0.768 34 P CB 0.571 32.301 31.700 0.050 0.000 0.838 35 A N 2.534 125.350 122.820 -0.006 0.000 2.386 35 A HA 0.202 4.543 4.320 0.035 0.000 0.248 35 A C 0.017 177.528 177.584 -0.122 0.000 1.082 35 A CA -0.211 51.753 52.037 -0.122 0.000 0.789 35 A CB 0.056 18.944 19.000 -0.187 0.000 1.025 35 A HN 0.581 nan 8.150 nan 0.000 0.490 36 E N 0.446 120.504 120.200 -0.237 0.000 2.141 36 E HA 0.455 4.826 4.350 0.035 0.000 0.259 36 E C -1.868 174.615 176.600 -0.194 0.000 0.883 36 E CA -0.000 56.361 56.400 -0.065 0.000 0.744 36 E CB 1.255 30.991 29.700 0.060 0.000 1.150 36 E HN 0.593 nan 8.360 nan 0.000 0.420 37 Y N 0.528 120.802 120.300 -0.044 0.000 2.536 37 Y HA 0.107 4.676 4.550 0.031 0.000 0.347 37 Y C 1.422 176.986 175.900 -0.561 0.000 1.000 37 Y CA -0.904 57.005 58.100 -0.318 0.000 1.051 37 Y CB 1.541 39.831 38.460 -0.285 0.000 1.259 37 Y HN 0.499 nan 8.280 nan 0.000 0.468 38 E N 0.716 120.464 120.200 -0.752 0.000 2.130 38 E HA -0.249 4.122 4.350 0.035 0.000 0.196 38 E C 0.394 176.830 176.600 -0.274 0.000 0.998 38 E CA 2.054 58.030 56.400 -0.707 0.000 0.806 38 E CB 0.155 29.530 29.700 -0.541 0.000 0.738 38 E HN 0.841 nan 8.360 nan 0.000 0.459 39 D N -2.333 117.900 120.400 -0.277 0.000 2.369 39 D HA 0.125 4.786 4.640 0.035 0.000 0.211 39 D C 1.225 177.482 176.300 -0.072 0.000 1.077 39 D CA 0.687 54.563 54.000 -0.206 0.000 0.842 39 D CB 0.628 41.183 40.800 -0.408 0.000 0.947 39 D HN 0.319 nan 8.370 nan 0.000 0.509 40 G N 0.754 109.543 108.800 -0.018 0.000 2.284 40 G HA2 -0.326 3.656 3.960 0.035 0.000 0.230 40 G HA3 -0.326 3.656 3.960 0.035 0.000 0.230 40 G C 0.619 175.674 174.900 0.258 0.000 1.021 40 G CA 0.348 45.543 45.100 0.158 0.000 0.619 40 G HN 0.502 nan 8.290 nan 0.000 0.510 41 F N -0.645 119.308 119.950 0.005 0.000 2.925 41 F HA 0.516 5.068 4.527 0.041 0.000 0.359 41 F C 1.529 177.052 175.800 -0.462 0.000 1.038 41 F CA 1.037 58.999 58.000 -0.063 0.000 1.130 41 F CB 0.014 38.974 39.000 -0.068 0.000 1.093 41 F HN 0.602 nan 8.300 nan 0.000 0.561 42 S N -0.539 114.400 115.700 -1.268 0.000 2.699 42 S HA 0.341 4.832 4.470 0.035 0.000 0.277 42 S C -0.280 173.624 174.600 -1.160 0.000 1.062 42 S CA -0.129 57.315 58.200 -1.260 0.000 1.116 42 S CB 0.027 62.769 63.200 -0.763 0.000 0.977 42 S HN 0.023 nan 8.310 nan 0.000 0.498 43 L N 5.128 125.805 121.223 -0.909 0.000 2.410 43 L HA 0.497 4.858 4.340 0.035 0.000 0.273 43 L C -2.337 174.342 176.870 -0.318 0.000 1.152 43 L CA -1.791 52.635 54.840 -0.689 0.000 0.855 43 L CB 0.075 41.744 42.059 -0.649 0.000 1.129 43 L HN 0.201 nan 8.230 nan 0.000 0.463 44 P HA 0.052 nan 4.420 nan 0.000 0.278 44 P C -0.945 176.384 177.300 0.047 0.000 1.238 44 P CA -0.476 62.674 63.100 0.084 0.000 0.794 44 P CB 0.389 32.178 31.700 0.148 0.000 0.955 45 Y N 1.211 121.590 120.300 0.132 0.000 2.717 45 Y HA 0.265 4.830 4.550 0.025 0.000 0.330 45 Y C 2.044 178.019 175.900 0.125 0.000 1.217 45 Y CA 2.505 60.669 58.100 0.107 0.000 1.506 45 Y CB -0.299 38.197 38.460 0.060 0.000 1.268 45 Y HN 0.830 nan 8.280 nan 0.000 0.561 46 G N 2.317 111.293 108.800 0.294 0.000 2.179 46 G HA2 -0.263 3.719 3.960 0.035 0.000 0.220 46 G HA3 -0.263 3.719 3.960 0.035 0.000 0.220 46 G C 1.071 176.083 174.900 0.187 0.000 0.990 46 G CA 0.177 45.398 45.100 0.202 0.000 0.646 46 G HN 0.777 nan 8.290 nan 0.000 0.517 47 W N 1.534 122.843 121.300 0.015 0.000 2.408 47 W HA 0.130 4.810 4.660 0.032 0.000 0.311 47 W C 0.206 176.719 176.519 -0.011 0.000 1.190 47 W CA 1.893 59.229 57.345 -0.015 0.000 1.321 47 W CB -0.038 29.389 29.460 -0.056 0.000 1.143 47 W HN 0.191 nan 8.180 nan 0.000 0.501 48 T N 2.801 117.477 114.554 0.203 0.000 2.767 48 T HA 0.270 4.641 4.350 0.035 0.000 0.288 48 T C -2.483 172.250 174.700 0.056 0.000 0.963 48 T CA -1.139 61.019 62.100 0.097 0.000 1.019 48 T CB 1.359 70.318 68.868 0.152 0.000 0.923 48 T HN -0.183 nan 8.240 nan 0.000 0.468 49 P HA 0.235 nan 4.420 nan 0.000 0.264 49 P C 1.105 178.424 177.300 0.031 0.000 1.193 49 P CA 0.789 63.896 63.100 0.011 0.000 0.763 49 P CB 0.250 31.942 31.700 -0.014 0.000 0.810 50 G N 1.493 110.316 108.800 0.038 0.000 2.199 50 G HA2 -0.226 3.755 3.960 0.035 0.000 0.254 50 G HA3 -0.226 3.755 3.960 0.035 0.000 0.254 50 G C 0.111 175.047 174.900 0.060 0.000 0.982 50 G CA -0.157 44.967 45.100 0.040 0.000 0.632 50 G HN 0.540 nan 8.290 nan 0.000 0.529 51 V N 1.523 121.489 119.914 0.087 0.000 2.427 51 V HA 0.463 4.605 4.120 0.035 0.000 0.268 51 V C 0.788 176.973 176.094 0.151 0.000 1.046 51 V CA -0.211 62.159 62.300 0.117 0.000 0.970 51 V CB 1.291 33.193 31.823 0.131 0.000 1.001 51 V HN 0.310 nan 8.190 nan 0.000 0.476 52 K N 3.686 124.159 120.400 0.123 0.000 2.126 52 K HA 0.435 4.776 4.320 0.035 0.000 0.257 52 K C 0.132 176.806 176.600 0.124 0.000 1.007 52 K CA -0.339 56.011 56.287 0.104 0.000 0.928 52 K CB 0.551 33.079 32.500 0.046 0.000 1.013 52 K HN 0.607 nan 8.250 nan 0.000 0.473 53 R N 2.434 122.940 120.500 0.011 0.000 2.337 53 R HA 0.190 4.551 4.340 0.035 0.000 0.319 53 R C -0.778 175.486 176.300 -0.059 0.000 0.954 53 R CA -0.025 55.941 56.100 -0.223 0.000 0.840 53 R CB 0.109 30.045 30.300 -0.606 0.000 1.164 53 R HN 0.778 nan 8.270 nan 0.000 0.472 54 N N 3.238 121.934 118.700 -0.008 0.000 2.727 54 N HA -0.219 4.542 4.740 0.035 0.000 0.249 54 N C 0.352 175.951 175.510 0.147 0.000 1.048 54 N CA 1.079 54.170 53.050 0.067 0.000 0.714 54 N CB -0.548 37.976 38.487 0.062 0.000 0.959 54 N HN 1.113 nan 8.380 nan 0.000 0.544 55 G N -1.465 107.362 108.800 0.045 0.000 2.179 55 G HA2 -0.318 3.663 3.960 0.035 0.000 0.260 55 G HA3 -0.318 3.663 3.960 0.035 0.000 0.260 55 G C -0.132 174.589 174.900 -0.297 0.000 0.977 55 G CA 0.601 45.629 45.100 -0.120 0.000 0.641 55 G HN 0.412 nan 8.290 nan 0.000 0.533 56 F N 1.640 121.573 119.950 -0.028 0.000 2.565 56 F HA 0.586 5.120 4.527 0.012 0.000 0.313 56 F C -1.871 173.915 175.800 -0.023 0.000 1.091 56 F CA -2.189 55.796 58.000 -0.025 0.000 0.915 56 F CB 2.362 41.341 39.000 -0.034 0.000 1.208 56 F HN -0.147 nan 8.300 nan 0.000 0.453 57 P HA 0.027 nan 4.420 nan 0.000 0.267 57 P C -0.566 176.787 177.300 0.088 0.000 1.200 57 P CA 0.007 63.165 63.100 0.097 0.000 0.772 57 P CB 1.084 32.830 31.700 0.076 0.000 0.855 58 V N 2.522 122.481 119.914 0.076 0.000 2.508 58 V HA 0.223 4.365 4.120 0.035 0.000 0.281 58 V C 1.088 177.212 176.094 0.050 0.000 1.041 58 V CA -0.117 62.219 62.300 0.060 0.000 1.016 58 V CB 0.232 32.120 31.823 0.108 0.000 0.984 58 V HN 0.730 nan 8.190 nan 0.000 0.478 59 A N 6.423 129.261 122.820 0.030 0.000 2.366 59 A HA 0.569 4.910 4.320 0.035 0.000 0.272 59 A C -0.061 177.538 177.584 0.026 0.000 1.135 59 A CA -0.527 51.524 52.037 0.023 0.000 0.804 59 A CB 0.089 19.093 19.000 0.007 0.000 1.064 59 A HN 0.834 nan 8.150 nan 0.000 0.499 60 L N 2.521 123.759 121.223 0.024 0.000 2.499 60 L HA 0.067 4.428 4.340 0.035 0.000 0.273 60 L C 1.771 178.653 176.870 0.019 0.000 1.195 60 L CA -0.024 54.829 54.840 0.023 0.000 0.882 60 L CB 0.546 42.615 42.059 0.016 0.000 1.133 60 L HN 0.954 nan 8.230 nan 0.000 0.483 61 A N 3.728 126.562 122.820 0.023 0.000 1.908 61 A HA -0.222 4.119 4.320 0.035 0.000 0.218 61 A C 2.306 179.900 177.584 0.016 0.000 1.181 61 A CA 1.664 53.713 52.037 0.019 0.000 0.627 61 A CB -0.348 18.666 19.000 0.024 0.000 0.818 61 A HN 0.827 nan 8.150 nan 0.000 0.445 62 R N 0.143 120.652 120.500 0.015 0.000 2.115 62 R HA 0.058 4.419 4.340 0.035 0.000 0.230 62 R C 2.043 178.350 176.300 0.012 0.000 1.111 62 R CA 1.737 57.844 56.100 0.012 0.000 0.976 62 R CB -0.891 29.414 30.300 0.009 0.000 0.870 62 R HN 0.393 nan 8.270 nan 0.000 0.445 63 A N -0.415 122.412 122.820 0.011 0.000 1.929 63 A HA -0.027 4.314 4.320 0.035 0.000 0.216 63 A C 2.235 179.825 177.584 0.011 0.000 1.176 63 A CA 1.479 53.523 52.037 0.011 0.000 0.628 63 A CB -0.488 18.518 19.000 0.011 0.000 0.816 63 A HN 0.158 nan 8.150 nan 0.000 0.444 64 V N -0.456 119.464 119.914 0.010 0.000 2.358 64 V HA -0.190 3.951 4.120 0.035 0.000 0.246 64 V C 2.795 178.897 176.094 0.014 0.000 1.047 64 V CA 2.226 64.531 62.300 0.008 0.000 1.035 64 V CB -0.738 31.088 31.823 0.005 0.000 0.658 64 V HN 0.654 nan 8.190 nan 0.000 0.452 65 S N 0.509 116.219 115.700 0.017 0.000 2.368 65 S HA -0.218 4.273 4.470 0.035 0.000 0.225 65 S C 1.932 176.549 174.600 0.027 0.000 1.030 65 S CA 1.823 60.038 58.200 0.024 0.000 0.999 65 S CB -0.456 62.758 63.200 0.023 0.000 0.844 65 S HN 0.651 nan 8.310 nan 0.000 0.459 66 N N 1.271 119.983 118.700 0.020 0.000 2.166 66 N HA -0.051 4.710 4.740 0.035 0.000 0.186 66 N C 1.702 177.226 175.510 0.023 0.000 1.019 66 N CA 1.248 54.309 53.050 0.019 0.000 0.856 66 N CB -0.406 38.088 38.487 0.013 0.000 0.993 66 N HN 0.517 nan 8.380 nan 0.000 0.426 67 E N 0.264 120.476 120.200 0.020 0.000 2.086 67 E HA 0.096 4.467 4.350 0.035 0.000 0.190 67 E C 2.034 178.648 176.600 0.024 0.000 0.975 67 E CA 0.487 56.899 56.400 0.020 0.000 0.813 67 E CB 0.162 29.870 29.700 0.013 0.000 0.768 67 E HN 0.414 nan 8.360 nan 0.000 0.457 68 I N -0.106 120.478 120.570 0.025 0.000 3.172 68 I HA -0.067 4.124 4.170 0.035 0.000 0.278 68 I C 2.081 178.224 176.117 0.043 0.000 1.174 68 I CA 0.191 61.507 61.300 0.026 0.000 1.445 68 I CB 0.378 38.385 38.000 0.012 0.000 1.175 68 I HN -0.141 nan 8.210 nan 0.000 0.447 69 V N 0.617 120.563 119.914 0.053 0.000 2.488 69 V HA -0.068 4.074 4.120 0.035 0.000 0.246 69 V C 1.491 177.674 176.094 0.148 0.000 1.046 69 V CA 0.591 62.941 62.300 0.082 0.000 1.053 69 V CB -0.611 31.251 31.823 0.065 0.000 0.679 69 V HN 0.314 nan 8.190 nan 0.000 0.458 70 R N 1.149 121.719 120.500 0.116 0.000 2.583 70 R HA 0.142 4.504 4.340 0.035 0.000 0.274 70 R C -0.698 175.727 176.300 0.208 0.000 0.998 70 R CA 0.325 56.496 56.100 0.119 0.000 1.081 70 R CB 0.100 30.432 30.300 0.054 0.000 0.940 70 R HN 0.417 nan 8.270 nan 0.000 0.413 71 F N 2.133 122.086 119.950 0.005 0.000 2.668 71 F HA 0.522 5.069 4.527 0.032 0.000 0.309 71 F C -2.775 173.029 175.800 0.006 0.000 1.117 71 F CA -3.032 54.971 58.000 0.005 0.000 0.951 71 F CB 0.541 39.545 39.000 0.006 0.000 1.323 71 F HN 0.389 nan 8.300 nan 0.000 0.451 72 P HA 0.215 nan 4.420 nan 0.000 0.265 72 P C 0.645 177.742 177.300 -0.339 0.000 1.222 72 P CA 0.014 63.028 63.100 -0.144 0.000 0.767 72 P CB 0.969 32.672 31.700 0.005 0.000 0.801 73 T N 0.800 115.063 114.554 -0.484 0.000 2.737 73 T HA -0.205 4.166 4.350 0.035 0.000 0.269 73 T C 1.215 175.856 174.700 -0.099 0.000 1.040 73 T CA 1.882 63.722 62.100 -0.433 0.000 1.142 73 T CB -0.510 68.195 68.868 -0.272 0.000 0.861 73 T HN 0.598 nan 8.240 nan 0.000 0.456 74 D N 0.914 121.291 120.400 -0.039 0.000 2.378 74 D HA -0.093 4.568 4.640 0.035 0.000 0.227 74 D C 1.562 177.911 176.300 0.081 0.000 1.012 74 D CA 0.438 54.452 54.000 0.024 0.000 0.905 74 D CB -0.194 40.611 40.800 0.008 0.000 0.895 74 D HN 0.284 nan 8.370 nan 0.000 0.532 75 Q N 0.334 120.224 119.800 0.150 0.000 2.319 75 Q HA 0.179 4.540 4.340 0.035 0.000 0.202 75 Q C 1.005 177.149 176.000 0.240 0.000 0.896 75 Q CA -0.392 55.519 55.803 0.181 0.000 0.942 75 Q CB 0.590 29.455 28.738 0.211 0.000 1.083 75 Q HN 0.435 nan 8.270 nan 0.000 0.510 76 L N 2.391 123.824 121.223 0.351 0.000 2.615 76 L HA -0.042 4.319 4.340 0.035 0.000 0.284 76 L C -0.533 176.404 176.870 0.112 0.000 1.237 76 L CA 0.650 55.668 54.840 0.298 0.000 0.905 76 L CB 0.528 42.772 42.059 0.307 0.000 1.149 76 L HN -0.041 nan 8.230 nan 0.000 0.499 77 T N 6.759 121.332 114.554 0.032 0.000 2.728 77 T HA 0.369 4.740 4.350 0.035 0.000 0.296 77 T C -2.139 172.572 174.700 0.019 0.000 0.940 77 T CA -0.850 61.257 62.100 0.010 0.000 1.013 77 T CB 0.684 69.535 68.868 -0.028 0.000 0.912 77 T HN 0.548 nan 8.240 nan 0.000 0.484 78 P HA 0.212 nan 4.420 nan 0.000 0.276 78 P C -0.726 176.582 177.300 0.013 0.000 1.230 78 P CA -0.422 62.695 63.100 0.027 0.000 0.776 78 P CB 0.800 32.517 31.700 0.028 0.000 0.888 79 D N 2.843 123.252 120.400 0.015 0.000 2.352 79 D HA -0.011 4.651 4.640 0.035 0.000 0.245 79 D C 1.259 177.551 176.300 -0.013 0.000 1.224 79 D CA -0.091 53.908 54.000 -0.001 0.000 0.879 79 D CB 0.728 41.531 40.800 0.005 0.000 1.057 79 D HN 0.142 nan 8.370 nan 0.000 0.491 80 Q N 2.717 122.506 119.800 -0.018 0.000 2.297 80 Q HA -0.149 4.212 4.340 0.035 0.000 0.208 80 Q C 0.506 176.483 176.000 -0.038 0.000 0.981 80 Q CA 1.107 56.897 55.803 -0.022 0.000 0.876 80 Q CB 0.151 28.876 28.738 -0.021 0.000 0.921 80 Q HN 0.691 nan 8.270 nan 0.000 0.446 81 E N 0.228 120.393 120.200 -0.058 0.000 2.499 81 E HA 0.150 4.521 4.350 0.035 0.000 0.199 81 E C -0.180 176.338 176.600 -0.137 0.000 1.016 81 E CA -0.112 56.235 56.400 -0.088 0.000 0.933 81 E CB 0.664 30.307 29.700 -0.095 0.000 1.050 81 E HN -0.025 nan 8.360 nan 0.000 0.462 82 R N 0.544 120.974 120.500 -0.117 0.000 2.626 82 R HA 0.298 4.659 4.340 0.035 0.000 0.274 82 R C -0.504 175.779 176.300 -0.029 0.000 1.031 82 R CA -0.537 55.467 56.100 -0.160 0.000 0.898 82 R CB 1.772 31.913 30.300 -0.266 0.000 1.222 82 R HN 0.089 nan 8.270 nan 0.000 0.455 83 S N 0.800 116.511 115.700 0.018 0.000 2.713 83 S HA 0.392 4.883 4.470 0.035 0.000 0.283 83 S C 1.389 176.067 174.600 0.130 0.000 1.161 83 S CA -0.875 57.363 58.200 0.062 0.000 0.999 83 S CB 1.024 64.254 63.200 0.050 0.000 1.039 83 S HN 0.596 nan 8.310 nan 0.000 0.548 84 L N 0.167 121.454 121.223 0.107 0.000 2.265 84 L HA -0.075 4.286 4.340 0.035 0.000 0.215 84 L C 2.481 179.431 176.870 0.133 0.000 1.117 84 L CA 0.948 55.856 54.840 0.114 0.000 0.782 84 L CB -0.424 41.682 42.059 0.078 0.000 0.914 84 L HN 0.764 nan 8.230 nan 0.000 0.441 85 M N -0.691 118.992 119.600 0.137 0.000 2.279 85 M HA -0.257 4.244 4.480 0.035 0.000 0.264 85 M C 1.858 178.295 176.300 0.229 0.000 1.062 85 M CA 1.708 57.102 55.300 0.156 0.000 1.099 85 M CB -0.519 32.155 32.600 0.124 0.000 1.394 85 M HN 0.196 nan 8.290 nan 0.000 0.426 86 F N -0.053 119.940 119.950 0.071 0.000 2.186 86 F HA -0.181 4.367 4.527 0.035 0.000 0.299 86 F C 2.121 177.981 175.800 0.099 0.000 1.090 86 F CA 1.686 59.734 58.000 0.081 0.000 1.307 86 F CB -0.446 38.580 39.000 0.045 0.000 1.019 86 F HN 0.258 nan 8.300 nan 0.000 0.489 87 M N 0.187 119.836 119.600 0.082 0.000 2.123 87 M HA -0.157 4.345 4.480 0.035 0.000 0.263 87 M C 2.127 178.400 176.300 -0.045 0.000 1.069 87 M CA 1.712 56.983 55.300 -0.049 0.000 1.133 87 M CB -0.939 31.682 32.600 0.034 0.000 1.356 87 M HN 0.277 nan 8.290 nan 0.000 0.415 88 Q N -0.047 119.769 119.800 0.027 0.000 2.124 88 Q HA -0.200 4.162 4.340 0.035 0.000 0.202 88 Q C 1.871 177.872 176.000 0.001 0.000 0.977 88 Q CA 2.071 57.879 55.803 0.009 0.000 0.850 88 Q CB -0.851 27.916 28.738 0.049 0.000 0.901 88 Q HN 0.709 nan 8.270 nan 0.000 0.429 89 W N -0.022 121.232 121.300 -0.077 0.000 2.388 89 W HA -0.070 4.612 4.660 0.035 0.000 0.294 89 W C 1.608 178.052 176.519 -0.125 0.000 1.212 89 W CA 1.509 58.809 57.345 -0.075 0.000 1.271 89 W CB -0.452 28.988 29.460 -0.034 0.000 1.126 89 W HN 0.308 nan 8.180 nan 0.000 0.535 90 G N 0.473 109.231 108.800 -0.069 0.000 2.440 90 G HA2 -0.377 3.604 3.960 0.035 0.000 0.218 90 G HA3 -0.377 3.604 3.960 0.035 0.000 0.218 90 G C 1.438 176.201 174.900 -0.227 0.000 1.154 90 G CA 1.223 46.225 45.100 -0.163 0.000 0.767 90 G HN 0.413 nan 8.290 nan 0.000 0.552 91 Q N -0.638 119.009 119.800 -0.255 0.000 2.079 91 Q HA -0.025 4.336 4.340 0.035 0.000 0.200 91 Q C 2.489 178.115 176.000 -0.622 0.000 0.974 91 Q CA 1.088 56.664 55.803 -0.378 0.000 0.840 91 Q CB -0.205 28.339 28.738 -0.325 0.000 0.898 91 Q HN 0.406 nan 8.270 nan 0.000 0.430 92 L N 0.643 121.549 121.223 -0.528 0.000 2.046 92 L HA -0.172 4.190 4.340 0.035 0.000 0.208 92 L C 2.147 178.714 176.870 -0.505 0.000 1.077 92 L CA 1.430 55.947 54.840 -0.537 0.000 0.747 92 L CB -0.626 41.087 42.059 -0.575 0.000 0.896 92 L HN 0.368 nan 8.230 nan 0.000 0.432 93 L N -0.368 120.510 121.223 -0.575 0.000 2.056 93 L HA -0.201 4.160 4.340 0.035 0.000 0.207 93 L C 2.272 179.043 176.870 -0.165 0.000 1.078 93 L CA 2.161 56.770 54.840 -0.385 0.000 0.749 93 L CB -1.173 40.697 42.059 -0.317 0.000 0.901 93 L HN 0.506 nan 8.230 nan 0.000 0.433 94 D N -0.990 119.330 120.400 -0.134 0.000 2.149 94 D HA -0.279 4.383 4.640 0.035 0.000 0.198 94 D C 1.683 178.078 176.300 0.158 0.000 0.990 94 D CA 1.594 55.604 54.000 0.017 0.000 0.839 94 D CB -0.155 40.665 40.800 0.033 0.000 0.948 94 D HN 0.684 nan 8.370 nan 0.000 0.460 95 H N -0.802 118.227 119.070 -0.069 0.000 2.563 95 H HA -0.039 4.537 4.556 0.035 0.000 0.272 95 H C 1.182 176.480 175.328 -0.051 0.000 1.005 95 H CA 0.205 56.225 56.048 -0.048 0.000 1.171 95 H CB 0.502 30.215 29.762 -0.082 0.000 1.351 95 H HN 0.132 nan 8.280 nan 0.000 0.602 96 D N 0.457 120.885 120.400 0.047 0.000 2.301 96 D HA -0.027 4.634 4.640 0.035 0.000 0.206 96 D C 1.858 178.181 176.300 0.039 0.000 0.979 96 D CA 0.355 54.361 54.000 0.011 0.000 0.874 96 D CB 0.537 41.319 40.800 -0.029 0.000 0.968 96 D HN 0.362 nan 8.370 nan 0.000 0.510 97 L N 0.004 121.262 121.223 0.059 0.000 2.286 97 L HA 0.232 4.593 4.340 0.035 0.000 0.203 97 L C 0.421 177.358 176.870 0.112 0.000 1.068 97 L CA 0.358 55.244 54.840 0.076 0.000 0.811 97 L CB 0.022 42.123 42.059 0.069 0.000 0.989 97 L HN -0.058 nan 8.230 nan 0.000 0.467 98 D N -1.072 119.414 120.400 0.143 0.000 2.837 98 D HA 0.347 5.008 4.640 0.035 0.000 0.220 98 D C -1.587 174.856 176.300 0.238 0.000 1.236 98 D CA -0.355 53.764 54.000 0.200 0.000 0.838 98 D CB 3.011 43.961 40.800 0.249 0.000 1.647 98 D HN -0.146 nan 8.370 nan 0.000 0.486 99 F N 0.821 120.807 119.950 0.060 0.000 2.689 99 F HA 0.325 4.874 4.527 0.037 0.000 0.332 99 F C -1.432 174.399 175.800 0.052 0.000 1.209 99 F CA -0.206 57.798 58.000 0.007 0.000 1.028 99 F CB 2.158 41.122 39.000 -0.060 0.000 1.291 99 F HN 0.231 nan 8.300 nan 0.000 0.500 100 T N 7.813 122.039 114.554 -0.547 0.000 2.781 100 T HA 0.377 4.748 4.350 0.035 0.000 0.305 100 T C -2.458 171.789 174.700 -0.754 0.000 1.001 100 T CA -1.068 60.806 62.100 -0.376 0.000 0.950 100 T CB 0.697 69.525 68.868 -0.066 0.000 0.955 100 T HN 0.363 nan 8.240 nan 0.000 0.471 101 P HA 0.310 nan 4.420 nan 0.000 0.272 101 P C -0.408 176.776 177.300 -0.193 0.000 1.223 101 P CA -0.344 62.533 63.100 -0.372 0.000 0.784 101 P CB 1.296 32.927 31.700 -0.114 0.000 0.923 102 E N 1.185 121.319 120.200 -0.110 0.000 2.320 102 E HA 0.438 4.809 4.350 0.035 0.000 0.264 102 E C -1.958 174.634 176.600 -0.012 0.000 0.923 102 E CA -1.859 54.511 56.400 -0.050 0.000 0.796 102 E CB 0.727 30.408 29.700 -0.031 0.000 1.262 102 E HN 0.493 nan 8.360 nan 0.000 0.428 103 P HA 0.149 nan 4.420 nan 0.000 0.269 103 P C -0.948 176.362 177.300 0.017 0.000 1.209 103 P CA -0.221 62.883 63.100 0.007 0.000 0.776 103 P CB 0.846 32.549 31.700 0.005 0.000 0.876 104 A N 0.000 122.832 122.820 0.020 0.000 2.254 104 A HA 0.000 4.341 4.320 0.035 0.000 0.244 104 A CA 0.000 52.051 52.037 0.023 0.000 0.836 104 A CB 0.000 19.014 19.000 0.023 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486