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 3bzf_1_B DATA FIRST_RESID 3 DATA SEQUENCE RTPKIQVYSR HPAENGKSNF LNcYVSGFHP SDIEVDLLKN GERIEKVEHS DATA SEQUENCE DLSFSKDWSF YLLYYTEFTP TEKDEYAcRV NHVTLSQPKI VKWDRDM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.363 176.300 0.105 0.000 0.893 3 R CA 0.000 56.151 56.100 0.086 0.000 0.921 3 R CB 0.000 30.339 30.300 0.064 0.000 0.687 4 T N 3.475 118.074 114.554 0.075 0.000 2.885 4 T HA 0.558 5.093 4.350 0.309 0.000 0.285 4 T C -2.918 171.799 174.700 0.027 0.000 1.019 4 T CA -1.495 60.635 62.100 0.049 0.000 1.010 4 T CB 2.089 70.984 68.868 0.045 0.000 1.022 4 T HN 0.103 nan 8.240 nan 0.000 0.466 5 P HA 0.230 nan 4.420 nan 0.000 0.271 5 P C -0.652 176.649 177.300 0.002 0.000 1.226 5 P CA -0.284 62.804 63.100 -0.019 0.000 0.765 5 P CB 0.544 32.112 31.700 -0.219 0.000 0.835 6 K N 3.065 123.489 120.400 0.041 0.000 2.144 6 K HA 0.545 5.050 4.320 0.309 0.000 0.270 6 K C 0.103 176.720 176.600 0.028 0.000 1.005 6 K CA -0.587 55.721 56.287 0.035 0.000 0.932 6 K CB 0.822 33.350 32.500 0.046 0.000 1.021 6 K HN 0.447 nan 8.250 nan 0.000 0.462 7 I N 1.988 122.587 120.570 0.049 0.000 2.582 7 I HA 0.201 4.556 4.170 0.309 0.000 0.292 7 I C -0.857 175.349 176.117 0.148 0.000 1.066 7 I CA -0.676 60.669 61.300 0.076 0.000 1.053 7 I CB 2.184 40.210 38.000 0.043 0.000 1.241 7 I HN 0.433 nan 8.210 nan 0.000 0.421 8 Q N 5.034 124.985 119.800 0.253 0.000 2.285 8 Q HA 0.585 5.110 4.340 0.309 0.000 0.269 8 Q C -1.454 174.827 176.000 0.469 0.000 1.030 8 Q CA -0.810 55.194 55.803 0.334 0.000 0.788 8 Q CB 3.478 32.400 28.738 0.307 0.000 1.266 8 Q HN 0.364 nan 8.270 nan 0.000 0.438 9 V N 3.346 123.510 119.914 0.416 0.000 2.483 9 V HA 0.668 4.973 4.120 0.309 0.000 0.295 9 V C -0.888 175.566 176.094 0.601 0.000 1.035 9 V CA -0.583 61.942 62.300 0.374 0.000 0.896 9 V CB 0.370 32.370 31.823 0.296 0.000 0.986 9 V HN 0.769 nan 8.190 nan 0.000 0.447 10 Y N 1.086 121.512 120.300 0.209 0.000 2.732 10 Y HA 0.645 5.379 4.550 0.306 0.000 0.342 10 Y C -0.378 175.544 175.900 0.036 0.000 1.203 10 Y CA -1.306 56.956 58.100 0.270 0.000 1.092 10 Y CB 0.495 39.076 38.460 0.202 0.000 1.345 10 Y HN 0.601 nan 8.280 nan 0.000 0.458 11 S N 0.769 116.605 115.700 0.227 0.000 2.632 11 S HA 0.447 5.102 4.470 0.309 0.000 0.271 11 S C 0.799 175.467 174.600 0.113 0.000 1.260 11 S CA -0.303 57.945 58.200 0.080 0.000 1.010 11 S CB 2.116 65.471 63.200 0.259 0.000 0.965 11 S HN 0.991 nan 8.310 nan 0.000 0.534 12 R N 0.470 120.973 120.500 0.005 0.000 2.073 12 R HA 0.019 4.545 4.340 0.309 0.000 0.229 12 R C 0.176 176.277 176.300 -0.332 0.000 1.120 12 R CA 1.197 57.181 56.100 -0.194 0.000 0.967 12 R CB -0.049 30.053 30.300 -0.330 0.000 0.862 12 R HN 0.783 nan 8.270 nan 0.000 0.436 13 H N -0.741 118.429 119.070 0.168 0.000 2.679 13 H HA 0.336 5.078 4.556 0.311 0.000 0.367 13 H C -2.409 173.012 175.328 0.155 0.000 1.162 13 H CA -3.024 53.104 56.048 0.133 0.000 1.181 13 H CB 1.238 31.062 29.762 0.103 0.000 1.693 13 H HN -0.056 nan 8.280 nan 0.000 0.538 14 P HA -0.016 nan 4.420 nan 0.000 0.258 14 P C -0.443 176.980 177.300 0.205 0.000 1.172 14 P CA 0.211 63.435 63.100 0.207 0.000 0.762 14 P CB 0.158 31.947 31.700 0.148 0.000 0.764 15 A N 3.637 126.609 122.820 0.254 0.000 2.477 15 A HA 0.217 4.722 4.320 0.309 0.000 0.246 15 A C 0.317 177.998 177.584 0.162 0.000 1.078 15 A CA 0.281 52.478 52.037 0.266 0.000 0.770 15 A CB -0.147 19.153 19.000 0.500 0.000 1.011 15 A HN 0.588 nan 8.150 nan 0.000 0.494 16 E N 2.962 123.222 120.200 0.100 0.000 2.334 16 E HA 0.103 4.639 4.350 0.309 0.000 0.280 16 E C -1.072 175.545 176.600 0.029 0.000 0.899 16 E CA -0.762 55.675 56.400 0.061 0.000 0.813 16 E CB 0.691 30.415 29.700 0.040 0.000 1.318 16 E HN 0.796 nan 8.360 nan 0.000 0.399 17 N N 1.945 120.673 118.700 0.047 0.000 2.219 17 N HA -0.082 4.844 4.740 0.309 0.000 0.263 17 N C 1.097 176.607 175.510 -0.000 0.000 1.269 17 N CA 2.065 55.136 53.050 0.035 0.000 0.831 17 N CB 0.764 39.282 38.487 0.051 0.000 1.059 17 N HN 0.940 nan 8.380 nan 0.000 0.475 18 G N 1.324 110.112 108.800 -0.019 0.000 2.302 18 G HA2 -0.302 3.844 3.960 0.309 0.000 0.263 18 G HA3 -0.302 3.844 3.960 0.309 0.000 0.263 18 G C -0.044 174.817 174.900 -0.065 0.000 0.995 18 G CA 0.405 45.484 45.100 -0.035 0.000 0.622 18 G HN 0.516 nan 8.290 nan 0.000 0.538 19 K N 1.500 121.855 120.400 -0.076 0.000 2.276 19 K HA 0.479 4.984 4.320 0.309 0.000 0.285 19 K C 0.643 177.143 176.600 -0.167 0.000 1.062 19 K CA 0.075 56.307 56.287 -0.092 0.000 0.918 19 K CB 1.472 33.938 32.500 -0.057 0.000 1.055 19 K HN 0.337 nan 8.250 nan 0.000 0.477 20 S N 3.321 118.926 115.700 -0.159 0.000 2.558 20 S HA 0.012 4.667 4.470 0.309 0.000 0.288 20 S C 0.230 174.706 174.600 -0.207 0.000 1.318 20 S CA 0.147 58.213 58.200 -0.223 0.000 1.056 20 S CB 0.174 63.281 63.200 -0.155 0.000 0.853 20 S HN 0.669 nan 8.310 nan 0.000 0.505 21 N N 1.597 120.093 118.700 -0.340 0.000 3.574 21 N HA 0.545 5.471 4.740 0.309 0.000 0.340 21 N C -2.006 173.423 175.510 -0.136 0.000 1.650 21 N CA -0.515 52.462 53.050 -0.121 0.000 0.762 21 N CB 0.811 39.130 38.487 -0.278 0.000 2.206 21 N HN 0.581 nan 8.380 nan 0.000 0.621 22 F N 0.784 120.867 119.950 0.222 0.000 2.569 22 F HA 0.476 5.188 4.527 0.308 0.000 0.312 22 F C -0.425 175.353 175.800 -0.037 0.000 1.109 22 F CA -0.737 57.373 58.000 0.184 0.000 0.919 22 F CB 1.716 40.731 39.000 0.024 0.000 1.211 22 F HN 0.177 nan 8.300 nan 0.000 0.446 23 L N 4.998 126.042 121.223 -0.298 0.000 2.265 23 L HA 0.543 5.069 4.340 0.309 0.000 0.289 23 L C -0.990 175.636 176.870 -0.407 0.000 1.033 23 L CA -0.321 53.992 54.840 -0.879 0.000 0.814 23 L CB 0.289 41.428 42.059 -1.533 0.000 1.203 23 L HN 0.437 nan 8.230 nan 0.000 0.423 24 N N 3.715 122.119 118.700 -0.494 0.000 2.361 24 N HA 0.400 5.325 4.740 0.309 0.000 0.302 24 N C -1.298 174.007 175.510 -0.343 0.000 1.074 24 N CA -0.315 52.465 53.050 -0.450 0.000 0.850 24 N CB 1.910 39.844 38.487 -0.921 0.000 1.228 24 N HN 0.610 nan 8.380 nan 0.000 0.491 25 c N 3.761 122.342 118.600 -0.031 0.000 2.521 25 c HA 0.317 5.073 4.570 0.309 0.000 0.291 25 c C -0.808 173.477 174.090 0.326 0.000 1.074 25 c CA -0.801 55.603 56.329 0.124 0.000 1.495 25 c CB -1.690 40.867 42.510 0.079 0.000 1.862 25 c HN 0.654 nan 8.230 nan 0.000 0.418 26 Y N 5.667 126.136 120.300 0.282 0.000 2.585 26 Y HA 0.514 5.261 4.550 0.328 0.000 0.354 26 Y C -0.089 175.979 175.900 0.280 0.000 1.024 26 Y CA 0.052 58.351 58.100 0.330 0.000 1.321 26 Y CB 0.522 39.223 38.460 0.402 0.000 1.151 26 Y HN 0.500 nan 8.280 nan 0.000 0.525 27 V N 6.602 126.564 119.914 0.081 0.000 2.439 27 V HA 0.628 4.934 4.120 0.309 0.000 0.282 27 V C -0.216 175.858 176.094 -0.033 0.000 1.039 27 V CA -0.036 62.258 62.300 -0.009 0.000 0.913 27 V CB 1.005 32.809 31.823 -0.032 0.000 0.983 27 V HN 0.857 nan 8.190 nan 0.000 0.460 28 S N 2.037 117.751 115.700 0.023 0.000 2.643 28 S HA 0.768 5.424 4.470 0.309 0.000 0.270 28 S C 0.335 175.071 174.600 0.227 0.000 1.166 28 S CA 0.039 58.312 58.200 0.122 0.000 0.815 28 S CB 1.560 64.587 63.200 -0.288 0.000 1.139 28 S HN 2.210 nan 8.310 nan 0.000 0.472 29 G N 0.228 109.124 108.800 0.160 0.000 2.136 29 G HA2 -0.124 4.022 3.960 0.309 0.000 0.242 29 G HA3 -0.124 4.022 3.960 0.309 0.000 0.242 29 G C -0.285 174.716 174.900 0.168 0.000 0.989 29 G CA 0.482 45.654 45.100 0.120 0.000 0.682 29 G HN 1.768 nan 8.290 nan 0.000 0.522 30 F N -0.944 119.051 119.950 0.075 0.000 2.557 30 F HA 0.941 5.596 4.527 0.212 0.000 0.336 30 F C -0.082 175.893 175.800 0.293 0.000 1.058 30 F CA -2.005 56.020 58.000 0.043 0.000 0.988 30 F CB 1.592 40.456 39.000 -0.226 0.000 1.275 30 F HN 0.256 nan 8.300 nan 0.000 0.488 31 H N 0.687 120.000 119.070 0.404 0.000 3.139 31 H HA 0.273 4.984 4.556 0.257 0.000 0.325 31 H C -3.078 172.558 175.328 0.513 0.000 1.146 31 H CA -1.186 55.118 56.048 0.428 0.000 1.351 31 H CB 2.600 32.476 29.762 0.190 0.000 2.005 31 H HN 0.599 nan 8.280 nan 0.000 0.517 32 P HA 0.051 nan 4.420 nan 0.000 0.293 32 P C 0.705 178.101 177.300 0.160 0.000 1.298 32 P CA -0.017 63.084 63.100 0.001 0.000 0.757 32 P CB 0.767 32.483 31.700 0.026 0.000 1.262 33 S N -2.353 113.226 115.700 -0.203 0.000 2.446 33 S HA -0.027 4.629 4.470 0.309 0.000 0.225 33 S C 0.515 175.129 174.600 0.024 0.000 1.016 33 S CA 0.081 58.103 58.200 -0.296 0.000 0.943 33 S CB -0.830 61.739 63.200 -1.052 0.000 0.786 33 S HN 0.345 nan 8.310 nan 0.000 0.508 34 D N 1.926 122.309 120.400 -0.030 0.000 2.472 34 D HA 0.270 5.096 4.640 0.309 0.000 0.248 34 D C -0.419 175.887 176.300 0.009 0.000 1.174 34 D CA 0.740 54.722 54.000 -0.030 0.000 0.883 34 D CB 0.554 41.313 40.800 -0.069 0.000 1.149 34 D HN 0.433 nan 8.370 nan 0.000 0.488 35 I N 0.932 121.490 120.570 -0.021 0.000 2.827 35 I HA 0.146 4.502 4.170 0.309 0.000 0.298 35 I C -1.247 174.795 176.117 -0.125 0.000 1.235 35 I CA -0.714 60.538 61.300 -0.080 0.000 1.021 35 I CB 2.517 40.349 38.000 -0.280 0.000 1.259 35 I HN 0.131 nan 8.210 nan 0.000 0.427 36 E N 6.706 126.816 120.200 -0.150 0.000 2.145 36 E HA 0.511 5.047 4.350 0.309 0.000 0.262 36 E C -1.956 174.493 176.600 -0.250 0.000 0.883 36 E CA -0.557 55.748 56.400 -0.159 0.000 0.748 36 E CB 1.691 31.328 29.700 -0.106 0.000 1.140 36 E HN 0.413 nan 8.360 nan 0.000 0.417 37 V N 5.230 124.911 119.914 -0.389 0.000 2.407 37 V HA 0.341 4.647 4.120 0.309 0.000 0.291 37 V C -0.493 175.344 176.094 -0.429 0.000 1.018 37 V CA -0.836 61.121 62.300 -0.573 0.000 0.842 37 V CB 1.633 32.712 31.823 -1.241 0.000 0.996 37 V HN 0.678 nan 8.190 nan 0.000 0.426 38 D N 3.994 124.243 120.400 -0.253 0.000 2.342 38 D HA 0.577 5.402 4.640 0.309 0.000 0.243 38 D C -0.926 175.310 176.300 -0.107 0.000 1.019 38 D CA -0.459 53.456 54.000 -0.142 0.000 0.864 38 D CB 2.983 43.733 40.800 -0.082 0.000 1.315 38 D HN 0.185 nan 8.370 nan 0.000 0.468 39 L N 1.717 122.905 121.223 -0.059 0.000 2.282 39 L HA 0.412 4.938 4.340 0.309 0.000 0.288 39 L C -0.245 176.631 176.870 0.010 0.000 1.033 39 L CA -0.381 54.440 54.840 -0.031 0.000 0.807 39 L CB 1.127 43.160 42.059 -0.044 0.000 1.209 39 L HN 0.156 nan 8.230 nan 0.000 0.423 40 L N 3.221 124.467 121.223 0.038 0.000 2.325 40 L HA 0.595 5.121 4.340 0.309 0.000 0.278 40 L C -0.002 176.919 176.870 0.086 0.000 1.023 40 L CA -0.764 54.103 54.840 0.045 0.000 0.811 40 L CB 1.488 43.557 42.059 0.016 0.000 1.249 40 L HN 0.517 nan 8.230 nan 0.000 0.431 41 K N 2.949 123.359 120.400 0.016 0.000 2.464 41 K HA 0.314 4.819 4.320 0.309 0.000 0.252 41 K C -0.438 176.073 176.600 -0.148 0.000 1.000 41 K CA -0.356 55.843 56.287 -0.145 0.000 0.951 41 K CB 0.308 32.777 32.500 -0.051 0.000 1.183 41 K HN 0.750 nan 8.250 nan 0.000 0.445 42 N N 3.212 121.803 118.700 -0.181 0.000 2.758 42 N HA -0.219 4.707 4.740 0.309 0.000 0.248 42 N C 0.437 175.913 175.510 -0.057 0.000 1.076 42 N CA 0.425 53.409 53.050 -0.111 0.000 0.696 42 N CB -0.875 37.545 38.487 -0.112 0.000 0.979 42 N HN 1.047 nan 8.380 nan 0.000 0.550 43 G N -1.031 107.745 108.800 -0.039 0.000 2.212 43 G HA2 -0.337 3.808 3.960 0.309 0.000 0.266 43 G HA3 -0.337 3.808 3.960 0.309 0.000 0.266 43 G C -0.237 174.652 174.900 -0.019 0.000 0.978 43 G CA 0.606 45.693 45.100 -0.021 0.000 0.632 43 G HN 0.426 nan 8.290 nan 0.000 0.537 44 E N 0.812 120.999 120.200 -0.023 0.000 2.115 44 E HA 0.291 4.827 4.350 0.309 0.000 0.282 44 E C 0.691 177.289 176.600 -0.003 0.000 0.987 44 E CA -0.781 55.611 56.400 -0.014 0.000 0.797 44 E CB 0.966 30.657 29.700 -0.015 0.000 1.086 44 E HN 0.364 nan 8.360 nan 0.000 0.397 45 R N 4.171 124.669 120.500 -0.004 0.000 2.501 45 R HA -0.017 4.508 4.340 0.309 0.000 0.319 45 R C -0.049 176.257 176.300 0.009 0.000 0.913 45 R CA 0.265 56.364 56.100 -0.001 0.000 1.104 45 R CB -0.234 30.060 30.300 -0.009 0.000 0.901 45 R HN 0.530 nan 8.270 nan 0.000 0.407 46 I N 4.361 124.942 120.570 0.018 0.000 2.575 46 I HA 0.043 4.399 4.170 0.309 0.000 0.285 46 I C 0.919 177.044 176.117 0.013 0.000 1.085 46 I CA 0.042 61.357 61.300 0.025 0.000 1.403 46 I CB 0.925 38.947 38.000 0.036 0.000 1.409 46 I HN 0.402 nan 8.210 nan 0.000 0.557 47 E N 4.749 124.956 120.200 0.012 0.000 2.250 47 E HA 0.250 4.785 4.350 0.309 0.000 0.269 47 E C -0.165 176.436 176.600 0.002 0.000 1.018 47 E CA -0.669 55.736 56.400 0.008 0.000 0.873 47 E CB 1.177 30.882 29.700 0.007 0.000 1.134 47 E HN 0.374 nan 8.360 nan 0.000 0.403 48 K N -0.956 119.444 120.400 0.001 0.000 3.160 48 K HA -0.138 4.368 4.320 0.309 0.000 0.280 48 K C -0.313 176.266 176.600 -0.034 0.000 1.154 48 K CA 0.139 56.419 56.287 -0.011 0.000 0.822 48 K CB -1.724 30.769 32.500 -0.012 0.000 1.239 48 K HN 0.194 nan 8.250 nan 0.000 0.489 49 V N 1.557 121.460 119.914 -0.020 0.000 2.572 49 V HA 0.032 4.338 4.120 0.309 0.000 0.291 49 V C 0.948 176.983 176.094 -0.098 0.000 1.039 49 V CA 0.293 62.563 62.300 -0.050 0.000 1.055 49 V CB 1.116 32.956 31.823 0.029 0.000 0.969 49 V HN 0.171 nan 8.190 nan 0.000 0.482 50 E N 2.871 122.867 120.200 -0.340 0.000 2.232 50 E HA 0.680 5.216 4.350 0.309 0.000 0.265 50 E C -0.973 175.330 176.600 -0.494 0.000 1.001 50 E CA -0.702 55.433 56.400 -0.442 0.000 0.870 50 E CB 1.728 31.083 29.700 -0.576 0.000 1.175 50 E HN 0.981 nan 8.360 nan 0.000 0.407 51 H N -2.382 116.472 119.070 -0.360 0.000 3.016 51 H HA 0.442 5.188 4.556 0.316 0.000 0.362 51 H C -0.814 174.476 175.328 -0.063 0.000 1.233 51 H CA -1.068 54.773 56.048 -0.344 0.000 1.124 51 H CB 0.807 29.955 29.762 -1.024 0.000 1.850 51 H HN 0.430 nan 8.280 nan 0.000 0.549 52 S N 0.919 116.720 115.700 0.168 0.000 2.596 52 S HA 0.090 4.746 4.470 0.309 0.000 0.260 52 S C -0.179 174.498 174.600 0.128 0.000 1.336 52 S CA -0.631 57.646 58.200 0.128 0.000 0.993 52 S CB 0.367 63.660 63.200 0.155 0.000 0.923 52 S HN 0.693 nan 8.310 nan 0.000 0.567 53 D N 0.583 121.023 120.400 0.066 0.000 2.399 53 D HA 0.145 4.971 4.640 0.309 0.000 0.241 53 D C 0.056 176.393 176.300 0.061 0.000 1.133 53 D CA -0.239 53.797 54.000 0.061 0.000 0.890 53 D CB 0.357 41.172 40.800 0.024 0.000 1.201 53 D HN 0.472 nan 8.370 nan 0.000 0.432 54 L N 1.910 123.171 121.223 0.064 0.000 2.534 54 L HA 0.104 4.630 4.340 0.309 0.000 0.271 54 L C 0.206 177.077 176.870 0.001 0.000 1.178 54 L CA 0.971 55.831 54.840 0.034 0.000 0.907 54 L CB 0.262 42.330 42.059 0.014 0.000 1.164 54 L HN 0.268 nan 8.230 nan 0.000 0.482 55 S N 3.899 119.507 115.700 -0.154 0.000 2.794 55 S HA 0.900 5.556 4.470 0.309 0.000 0.299 55 S C -1.248 173.132 174.600 -0.366 0.000 1.179 55 S CA -0.395 57.603 58.200 -0.336 0.000 0.838 55 S CB 0.963 63.834 63.200 -0.549 0.000 1.206 55 S HN 0.551 nan 8.310 nan 0.000 0.523 56 F N -0.789 118.965 119.950 -0.326 0.000 2.693 56 F HA 0.783 5.497 4.527 0.312 0.000 0.309 56 F C -0.474 175.389 175.800 0.105 0.000 1.129 56 F CA -0.924 56.974 58.000 -0.170 0.000 0.948 56 F CB 0.782 39.565 39.000 -0.362 0.000 1.315 56 F HN 0.378 nan 8.300 nan 0.000 0.447 57 S N 0.700 116.624 115.700 0.372 0.000 2.681 57 S HA 0.244 4.900 4.470 0.309 0.000 0.270 57 S C 1.092 175.706 174.600 0.023 0.000 1.209 57 S CA -0.413 57.894 58.200 0.179 0.000 0.988 57 S CB 1.410 64.679 63.200 0.114 0.000 1.006 57 S HN 0.905 nan 8.310 nan 0.000 0.558 58 K N 1.104 121.439 120.400 -0.110 0.000 2.211 58 K HA -0.182 4.324 4.320 0.309 0.000 0.204 58 K C 0.883 177.186 176.600 -0.494 0.000 1.047 58 K CA 1.938 58.050 56.287 -0.293 0.000 0.935 58 K CB -0.274 32.109 32.500 -0.193 0.000 0.728 58 K HN 0.666 nan 8.250 nan 0.000 0.452 59 D N -1.347 118.888 120.400 -0.275 0.000 2.336 59 D HA -0.147 4.678 4.640 0.309 0.000 0.229 59 D C -0.155 176.076 176.300 -0.116 0.000 1.061 59 D CA 0.261 54.130 54.000 -0.219 0.000 0.875 59 D CB -0.554 40.205 40.800 -0.068 0.000 0.904 59 D HN 0.583 nan 8.370 nan 0.000 0.525 60 W N 0.102 121.349 121.300 -0.088 0.000 1.619 60 W HA -0.279 4.556 4.660 0.293 0.000 0.250 60 W C 0.320 176.590 176.519 -0.414 0.000 1.014 60 W CA 0.419 57.575 57.345 -0.316 0.000 0.427 60 W CB -2.337 26.901 29.460 -0.370 0.000 2.027 60 W HN 0.194 nan 8.180 nan 0.000 1.216 61 S N 0.764 116.432 115.700 -0.055 0.000 2.565 61 S HA 0.637 5.293 4.470 0.309 0.000 0.274 61 S C -0.130 174.325 174.600 -0.243 0.000 1.309 61 S CA -0.684 57.441 58.200 -0.124 0.000 1.043 61 S CB 0.913 64.110 63.200 -0.006 0.000 0.939 61 S HN 0.065 nan 8.310 nan 0.000 0.504 62 F N 1.452 121.193 119.950 -0.348 0.000 2.368 62 F HA 0.599 5.291 4.527 0.275 0.000 0.315 62 F C 0.211 175.751 175.800 -0.433 0.000 1.145 62 F CA -0.554 57.143 58.000 -0.505 0.000 1.095 62 F CB 0.679 39.126 39.000 -0.922 0.000 1.286 62 F HN 0.785 nan 8.300 nan 0.000 0.530 63 Y N -0.939 119.398 120.300 0.062 0.000 2.521 63 Y HA 0.777 5.508 4.550 0.301 0.000 0.332 63 Y C -2.192 173.875 175.900 0.279 0.000 1.121 63 Y CA -1.879 56.313 58.100 0.154 0.000 1.037 63 Y CB 0.833 39.318 38.460 0.041 0.000 1.330 63 Y HN 0.478 nan 8.280 nan 0.000 0.452 64 L N 3.717 125.231 121.223 0.485 0.000 2.434 64 L HA 0.602 5.127 4.340 0.309 0.000 0.260 64 L C -1.726 175.444 176.870 0.501 0.000 0.983 64 L CA -1.157 53.931 54.840 0.413 0.000 0.820 64 L CB 2.576 44.840 42.059 0.341 0.000 1.361 64 L HN 0.711 nan 8.230 nan 0.000 0.410 65 L N 2.094 123.564 121.223 0.412 0.000 2.342 65 L HA 0.527 5.052 4.340 0.309 0.000 0.276 65 L C -1.311 175.755 176.870 0.327 0.000 0.997 65 L CA -0.072 55.034 54.840 0.443 0.000 0.838 65 L CB 0.892 43.152 42.059 0.336 0.000 1.224 65 L HN 0.251 nan 8.230 nan 0.000 0.416 66 Y N 5.426 125.912 120.300 0.310 0.000 2.334 66 Y HA 0.628 5.362 4.550 0.306 0.000 0.328 66 Y C -0.425 175.620 175.900 0.242 0.000 1.130 66 Y CA -0.005 58.234 58.100 0.232 0.000 1.163 66 Y CB 1.350 39.861 38.460 0.084 0.000 1.207 66 Y HN 0.591 nan 8.280 nan 0.000 0.471 67 Y N -1.157 119.219 120.300 0.127 0.000 2.677 67 Y HA 0.730 5.464 4.550 0.307 0.000 0.334 67 Y C -1.058 174.896 175.900 0.090 0.000 1.196 67 Y CA -1.471 56.662 58.100 0.055 0.000 1.059 67 Y CB 1.561 40.044 38.460 0.039 0.000 1.315 67 Y HN 0.554 nan 8.280 nan 0.000 0.455 68 T N 0.398 115.038 114.554 0.144 0.000 2.886 68 T HA 0.329 4.865 4.350 0.309 0.000 0.330 68 T C -1.563 173.138 174.700 0.002 0.000 1.488 68 T CA -0.728 61.392 62.100 0.033 0.000 1.054 68 T CB 1.419 70.245 68.868 -0.070 0.000 1.348 68 T HN 0.815 nan 8.240 nan 0.000 0.489 69 E N 1.803 121.907 120.200 -0.160 0.000 2.404 69 E HA 0.538 5.074 4.350 0.309 0.000 0.261 69 E C -0.622 175.893 176.600 -0.142 0.000 1.074 69 E CA -0.128 55.966 56.400 -0.511 0.000 0.917 69 E CB 0.543 29.982 29.700 -0.435 0.000 0.965 69 E HN 0.488 nan 8.360 nan 0.000 0.433 70 F N -1.944 117.733 119.950 -0.453 0.000 2.769 70 F HA 0.343 5.058 4.527 0.313 0.000 0.313 70 F C -1.691 173.938 175.800 -0.285 0.000 1.146 70 F CA -0.909 56.888 58.000 -0.340 0.000 0.934 70 F CB 1.113 39.825 39.000 -0.479 0.000 1.283 70 F HN 0.146 nan 8.300 nan 0.000 0.443 71 T N 4.318 118.579 114.554 -0.488 0.000 2.892 71 T HA 0.492 5.028 4.350 0.309 0.000 0.311 71 T C -2.971 171.537 174.700 -0.320 0.000 1.033 71 T CA -1.137 60.673 62.100 -0.483 0.000 0.991 71 T CB 1.609 70.354 68.868 -0.205 0.000 0.981 71 T HN 0.522 nan 8.240 nan 0.000 0.457 72 P HA 0.297 nan 4.420 nan 0.000 0.276 72 P C -0.246 177.134 177.300 0.133 0.000 1.243 72 P CA -0.198 62.903 63.100 0.001 0.000 0.768 72 P CB 0.744 32.462 31.700 0.029 0.000 0.856 73 T N 1.359 116.053 114.554 0.232 0.000 2.880 73 T HA 0.115 4.651 4.350 0.309 0.000 0.279 73 T C 1.297 176.094 174.700 0.163 0.000 0.990 73 T CA -0.450 61.744 62.100 0.156 0.000 0.938 73 T CB 1.184 70.129 68.868 0.128 0.000 1.206 73 T HN 0.463 nan 8.240 nan 0.000 0.573 74 E N 0.005 120.268 120.200 0.105 0.000 2.230 74 E HA -0.044 4.491 4.350 0.309 0.000 0.192 74 E C 1.632 178.280 176.600 0.080 0.000 0.987 74 E CA 0.593 57.046 56.400 0.088 0.000 0.841 74 E CB 0.103 29.836 29.700 0.055 0.000 0.783 74 E HN 0.569 nan 8.360 nan 0.000 0.481 75 K N -0.458 119.986 120.400 0.073 0.000 2.370 75 K HA 0.137 4.643 4.320 0.309 0.000 0.194 75 K C 0.117 176.741 176.600 0.040 0.000 1.070 75 K CA -0.252 56.063 56.287 0.046 0.000 0.998 75 K CB 0.380 32.896 32.500 0.028 0.000 0.911 75 K HN -0.125 nan 8.250 nan 0.000 0.533 76 D N 2.700 123.137 120.400 0.063 0.000 2.372 76 D HA 0.129 4.954 4.640 0.309 0.000 0.243 76 D C -0.637 175.656 176.300 -0.013 0.000 1.121 76 D CA 0.445 54.429 54.000 -0.026 0.000 0.898 76 D CB 1.144 41.932 40.800 -0.020 0.000 1.202 76 D HN 0.162 nan 8.370 nan 0.000 0.428 77 E N 0.774 120.845 120.200 -0.215 0.000 2.266 77 E HA 0.437 4.972 4.350 0.309 0.000 0.268 77 E C -1.077 175.374 176.600 -0.248 0.000 0.879 77 E CA -0.711 55.648 56.400 -0.068 0.000 0.762 77 E CB 1.771 31.463 29.700 -0.013 0.000 1.199 77 E HN 0.321 nan 8.360 nan 0.000 0.422 78 Y N 0.317 120.758 120.300 0.234 0.000 2.512 78 Y HA 0.769 5.504 4.550 0.308 0.000 0.348 78 Y C -0.042 175.947 175.900 0.150 0.000 0.990 78 Y CA -0.876 57.311 58.100 0.145 0.000 1.033 78 Y CB 2.319 40.816 38.460 0.061 0.000 1.259 78 Y HN 0.634 nan 8.280 nan 0.000 0.461 79 A N 0.370 123.322 122.820 0.221 0.000 2.567 79 A HA 0.774 5.280 4.320 0.309 0.000 0.289 79 A C -1.886 175.740 177.584 0.070 0.000 1.177 79 A CA -0.771 51.351 52.037 0.143 0.000 0.694 79 A CB 1.380 20.438 19.000 0.097 0.000 1.292 79 A HN 0.851 nan 8.150 nan 0.000 0.425 80 c N 0.741 119.367 118.600 0.044 0.000 2.397 80 c HA 0.797 5.553 4.570 0.309 0.000 0.325 80 c C -0.313 173.762 174.090 -0.026 0.000 1.201 80 c CA -0.520 55.805 56.329 -0.007 0.000 1.377 80 c CB 0.427 42.939 42.510 0.003 0.000 2.038 80 c HN 0.880 nan 8.230 nan 0.000 0.457 81 R N 4.925 125.388 120.500 -0.062 0.000 2.445 81 R HA 0.804 5.330 4.340 0.309 0.000 0.308 81 R C -1.944 174.288 176.300 -0.114 0.000 0.961 81 R CA -0.301 55.760 56.100 -0.065 0.000 0.862 81 R CB 1.573 31.841 30.300 -0.054 0.000 1.144 81 R HN 0.596 nan 8.270 nan 0.000 0.447 82 V N 4.788 124.640 119.914 -0.103 0.000 2.525 82 V HA 0.337 4.643 4.120 0.309 0.000 0.299 82 V C -0.596 175.442 176.094 -0.094 0.000 1.034 82 V CA -0.982 61.234 62.300 -0.140 0.000 0.863 82 V CB 1.791 33.514 31.823 -0.166 0.000 0.999 82 V HN 0.760 nan 8.190 nan 0.000 0.423 83 N N 2.928 121.571 118.700 -0.093 0.000 2.361 83 N HA 0.556 5.482 4.740 0.309 0.000 0.302 83 N C -1.251 174.259 175.510 -0.000 0.000 1.074 83 N CA -0.340 52.684 53.050 -0.044 0.000 0.850 83 N CB 1.739 40.196 38.487 -0.050 0.000 1.228 83 N HN 0.873 nan 8.380 nan 0.000 0.491 84 H N 0.898 119.914 119.070 -0.090 0.000 3.094 84 H HA 0.065 4.737 4.556 0.192 0.000 0.346 84 H C 0.090 175.402 175.328 -0.026 0.000 1.238 84 H CA -0.418 55.586 56.048 -0.075 0.000 1.209 84 H CB 1.501 31.201 29.762 -0.103 0.000 1.911 84 H HN 0.266 nan 8.280 nan 0.000 0.540 85 V N 3.528 123.223 119.914 -0.366 0.000 2.688 85 V HA -0.185 4.121 4.120 0.309 0.000 0.256 85 V C 1.870 177.965 176.094 0.003 0.000 1.084 85 V CA 3.016 65.211 62.300 -0.174 0.000 1.103 85 V CB -0.585 31.106 31.823 -0.220 0.000 0.688 85 V HN 0.859 nan 8.190 nan 0.000 0.480 86 T N -2.212 112.476 114.554 0.224 0.000 3.129 86 T HA 0.256 4.792 4.350 0.309 0.000 0.251 86 T C 0.377 175.172 174.700 0.159 0.000 1.117 86 T CA -0.014 62.231 62.100 0.242 0.000 1.034 86 T CB -0.380 68.691 68.868 0.338 0.000 0.968 86 T HN 0.357 nan 8.240 nan 0.000 0.526 87 L N 2.345 123.647 121.223 0.132 0.000 2.298 87 L HA 0.386 4.912 4.340 0.309 0.000 0.284 87 L C 1.416 178.312 176.870 0.042 0.000 1.013 87 L CA -0.755 54.129 54.840 0.072 0.000 0.824 87 L CB 1.818 43.913 42.059 0.060 0.000 1.221 87 L HN 0.203 nan 8.230 nan 0.000 0.418 88 S N 1.598 117.317 115.700 0.032 0.000 2.442 88 S HA -0.081 4.575 4.470 0.309 0.000 0.236 88 S C 0.461 175.067 174.600 0.011 0.000 1.007 88 S CA 0.348 58.559 58.200 0.019 0.000 0.965 88 S CB -0.222 62.988 63.200 0.017 0.000 0.773 88 S HN 0.733 nan 8.310 nan 0.000 0.504 89 Q N 0.238 120.044 119.800 0.011 0.000 2.418 89 Q HA 0.519 5.045 4.340 0.309 0.000 0.282 89 Q C -3.370 172.630 176.000 0.001 0.000 1.044 89 Q CA -2.700 53.105 55.803 0.004 0.000 0.813 89 Q CB 1.050 29.790 28.738 0.003 0.000 1.428 89 Q HN -0.001 nan 8.270 nan 0.000 0.402 90 P HA -0.029 nan 4.420 nan 0.000 0.264 90 P C -1.018 176.273 177.300 -0.014 0.000 1.193 90 P CA 0.222 63.313 63.100 -0.016 0.000 0.763 90 P CB 0.751 32.438 31.700 -0.023 0.000 0.810 91 K N 3.533 123.921 120.400 -0.020 0.000 2.156 91 K HA 0.526 5.032 4.320 0.309 0.000 0.271 91 K C -0.808 175.782 176.600 -0.017 0.000 0.995 91 K CA -0.716 55.562 56.287 -0.015 0.000 0.890 91 K CB 0.598 33.089 32.500 -0.015 0.000 1.073 91 K HN 0.432 nan 8.250 nan 0.000 0.454 92 I N 4.848 125.416 120.570 -0.003 0.000 2.512 92 I HA 0.205 4.561 4.170 0.309 0.000 0.287 92 I C -1.053 175.077 176.117 0.023 0.000 1.069 92 I CA -1.044 60.259 61.300 0.005 0.000 1.056 92 I CB 2.047 40.050 38.000 0.005 0.000 1.229 92 I HN 0.390 nan 8.210 nan 0.000 0.429 93 V N 6.903 126.839 119.914 0.037 0.000 2.656 93 V HA 0.626 4.931 4.120 0.309 0.000 0.307 93 V C -0.865 175.285 176.094 0.093 0.000 1.051 93 V CA -0.450 61.888 62.300 0.063 0.000 0.893 93 V CB 2.066 33.934 31.823 0.074 0.000 0.999 93 V HN 0.764 nan 8.190 nan 0.000 0.426 94 K N 4.438 124.900 120.400 0.103 0.000 2.123 94 K HA 0.500 5.005 4.320 0.309 0.000 0.259 94 K C -0.856 175.868 176.600 0.207 0.000 0.960 94 K CA -0.641 55.734 56.287 0.146 0.000 0.872 94 K CB 1.487 34.049 32.500 0.103 0.000 1.079 94 K HN 0.738 nan 8.250 nan 0.000 0.440 95 W N 3.296 124.650 121.300 0.091 0.000 2.251 95 W HA 0.108 4.951 4.660 0.306 0.000 0.327 95 W C -0.822 175.765 176.519 0.113 0.000 1.361 95 W CA 0.292 57.699 57.345 0.103 0.000 1.234 95 W CB 0.653 30.171 29.460 0.097 0.000 1.212 95 W HN 0.654 nan 8.180 nan 0.000 0.557 96 D N 5.614 125.679 120.400 -0.559 0.000 2.469 96 D HA 0.128 4.953 4.640 0.309 0.000 0.251 96 D C 1.351 177.203 176.300 -0.747 0.000 1.173 96 D CA -0.593 53.054 54.000 -0.588 0.000 0.882 96 D CB 0.919 41.589 40.800 -0.216 0.000 1.129 96 D HN 0.643 nan 8.370 nan 0.000 0.549 97 R N 2.185 122.040 120.500 -1.076 0.000 2.371 97 R HA -0.101 4.424 4.340 0.309 0.000 0.226 97 R C -0.178 176.062 176.300 -0.099 0.000 1.132 97 R CA 1.061 56.880 56.100 -0.469 0.000 1.027 97 R CB 0.045 30.140 30.300 -0.342 0.000 0.848 97 R HN 0.156 nan 8.270 nan 0.000 0.479 98 D N -0.042 120.276 120.400 -0.136 0.000 2.339 98 D HA 0.170 4.996 4.640 0.309 0.000 0.217 98 D C 0.530 176.828 176.300 -0.003 0.000 1.050 98 D CA 0.613 54.589 54.000 -0.041 0.000 0.856 98 D CB 0.313 41.080 40.800 -0.055 0.000 0.922 98 D HN 0.323 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.607 119.600 0.012 0.000 2.572 99 M HA 0.000 4.666 4.480 0.309 0.000 0.227 99 M CA 0.000 55.331 55.300 0.051 0.000 0.988 99 M CB 0.000 32.619 32.600 0.032 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411