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 1lta_1_D DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.200 nan 4.420 nan 0.000 0.268 2 P C -0.280 177.027 177.300 0.012 0.000 1.208 2 P CA 0.300 63.409 63.100 0.015 0.000 0.777 2 P CB 0.682 32.398 31.700 0.025 0.000 0.875 3 Q N -0.608 119.196 119.800 0.007 0.000 2.246 3 Q HA 0.111 4.451 4.340 -0.000 0.000 0.222 3 Q C 0.398 176.399 176.000 0.001 0.000 0.851 3 Q CA 0.271 56.077 55.803 0.004 0.000 0.945 3 Q CB 0.743 29.482 28.738 0.002 0.000 1.122 3 Q HN 0.733 nan 8.270 nan 0.000 0.508 4 T N -3.734 110.820 114.554 0.000 0.000 2.883 4 T HA 0.380 4.730 4.350 -0.000 0.000 0.296 4 T C 0.564 175.260 174.700 -0.005 0.000 1.117 4 T CA -0.806 61.291 62.100 -0.004 0.000 1.006 4 T CB 1.104 69.968 68.868 -0.007 0.000 1.191 4 T HN 0.055 nan 8.240 nan 0.000 0.508 5 I N 0.521 121.082 120.570 -0.014 0.000 2.493 5 I HA -0.118 4.052 4.170 -0.000 0.000 0.254 5 I C 2.015 178.119 176.117 -0.021 0.000 1.160 5 I CA 1.331 62.617 61.300 -0.023 0.000 1.445 5 I CB -0.175 37.803 38.000 -0.036 0.000 1.086 5 I HN 0.839 nan 8.210 nan 0.000 0.433 6 T N 0.139 114.683 114.554 -0.017 0.000 2.777 6 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 6 T C 1.709 176.406 174.700 -0.004 0.000 1.040 6 T CA 1.555 63.646 62.100 -0.014 0.000 1.141 6 T CB -0.159 68.700 68.868 -0.015 0.000 0.868 6 T HN 0.471 nan 8.240 nan 0.000 0.444 7 E N 0.583 120.783 120.200 -0.001 0.000 2.072 7 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 7 E C 2.201 178.813 176.600 0.020 0.000 0.985 7 E CA 0.662 57.065 56.400 0.005 0.000 0.801 7 E CB -0.157 29.544 29.700 0.003 0.000 0.750 7 E HN 0.405 nan 8.360 nan 0.000 0.452 8 L N 0.364 121.605 121.223 0.029 0.000 2.017 8 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 8 L C 2.622 179.559 176.870 0.112 0.000 1.073 8 L CA 1.586 56.469 54.840 0.072 0.000 0.745 8 L CB -0.442 41.649 42.059 0.053 0.000 0.894 8 L HN 0.327 nan 8.230 nan 0.000 0.432 9 c N -0.531 118.096 118.600 0.044 0.000 2.411 9 c HA -0.147 4.423 4.570 -0.000 0.000 0.279 9 c C 2.992 177.134 174.090 0.087 0.000 1.288 9 c CA 1.418 57.764 56.329 0.029 0.000 1.764 9 c CB -0.995 41.490 42.510 -0.041 0.000 1.974 9 c HN 0.684 nan 8.230 nan 0.000 0.498 10 S N 0.170 115.901 115.700 0.052 0.000 2.447 10 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 10 S C 1.466 176.071 174.600 0.009 0.000 1.006 10 S CA 0.975 59.192 58.200 0.029 0.000 0.957 10 S CB -0.386 62.818 63.200 0.006 0.000 0.773 10 S HN 0.732 nan 8.310 nan 0.000 0.507 11 E N -0.372 119.818 120.200 -0.017 0.000 2.478 11 E HA -0.003 4.347 4.350 -0.000 0.000 0.198 11 E C -0.663 175.705 176.600 -0.387 0.000 1.046 11 E CA 0.519 56.787 56.400 -0.221 0.000 0.870 11 E CB 0.136 29.629 29.700 -0.344 0.000 0.818 11 E HN 0.533 nan 8.360 nan 0.000 0.527 12 Y N -0.190 120.127 120.300 0.028 0.000 2.524 12 Y HA 0.374 4.924 4.550 -0.000 0.000 0.344 12 Y C 0.464 176.415 175.900 0.084 0.000 1.012 12 Y CA -1.141 57.008 58.100 0.081 0.000 1.068 12 Y CB 1.078 39.613 38.460 0.124 0.000 1.249 12 Y HN -0.305 nan 8.280 nan 0.000 0.468 13 R N 1.515 122.180 120.500 0.276 0.000 2.490 13 R HA 0.190 4.530 4.340 -0.000 0.000 0.278 13 R C -0.216 176.254 176.300 0.284 0.000 1.069 13 R CA -0.316 55.909 56.100 0.208 0.000 1.080 13 R CB 0.234 30.628 30.300 0.158 0.000 1.030 13 R HN 0.815 nan 8.270 nan 0.000 0.491 14 N N 0.094 118.915 118.700 0.202 0.000 2.754 14 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 14 N C -0.590 175.055 175.510 0.225 0.000 1.093 14 N CA 1.625 54.803 53.050 0.215 0.000 0.699 14 N CB -1.280 37.358 38.487 0.251 0.000 1.016 14 N HN 0.823 nan 8.380 nan 0.000 0.552 15 T N -2.926 111.702 114.554 0.123 0.000 2.940 15 T HA 0.705 5.055 4.350 -0.000 0.000 0.288 15 T C -0.264 174.458 174.700 0.037 0.000 1.045 15 T CA -0.701 61.402 62.100 0.006 0.000 1.018 15 T CB 3.368 72.157 68.868 -0.132 0.000 1.151 15 T HN 0.218 nan 8.240 nan 0.000 0.529 16 Q N 0.184 120.004 119.800 0.034 0.000 2.426 16 Q HA 0.448 4.787 4.340 -0.000 0.000 0.278 16 Q C -1.869 174.178 176.000 0.078 0.000 1.007 16 Q CA -0.890 54.948 55.803 0.059 0.000 0.850 16 Q CB 2.191 30.998 28.738 0.116 0.000 1.427 16 Q HN 0.679 nan 8.270 nan 0.000 0.391 17 I N 3.216 123.801 120.570 0.024 0.000 2.353 17 I HA 0.281 4.451 4.170 -0.000 0.000 0.293 17 I C -0.862 175.274 176.117 0.032 0.000 0.992 17 I CA -0.267 61.054 61.300 0.034 0.000 1.268 17 I CB 0.557 38.545 38.000 -0.019 0.000 1.387 17 I HN 0.624 nan 8.210 nan 0.000 0.478 18 Y N 3.532 123.788 120.300 -0.074 0.000 2.341 18 Y HA 0.267 4.817 4.550 -0.000 0.000 0.337 18 Y C 0.731 176.568 175.900 -0.104 0.000 1.014 18 Y CA -0.605 57.456 58.100 -0.064 0.000 1.111 18 Y CB 1.662 40.086 38.460 -0.060 0.000 1.194 18 Y HN 0.377 nan 8.280 nan 0.000 0.462 19 T N 5.584 120.146 114.554 0.013 0.000 2.747 19 T HA 0.267 4.617 4.350 -0.000 0.000 0.301 19 T C 1.035 175.709 174.700 -0.043 0.000 0.952 19 T CA -0.163 61.921 62.100 -0.027 0.000 0.983 19 T CB 0.189 69.032 68.868 -0.040 0.000 0.930 19 T HN 0.462 nan 8.240 nan 0.000 0.494 20 I N 2.447 122.953 120.570 -0.107 0.000 2.681 20 I HA 0.136 4.306 4.170 -0.000 0.000 0.247 20 I C 1.508 177.531 176.117 -0.157 0.000 1.091 20 I CA 0.563 61.727 61.300 -0.226 0.000 1.442 20 I CB -0.928 36.782 38.000 -0.483 0.000 1.219 20 I HN 0.779 nan 8.210 nan 0.000 0.451 21 N N 2.243 120.877 118.700 -0.109 0.000 2.714 21 N HA -0.210 4.530 4.740 -0.000 0.000 0.253 21 N C -0.737 174.763 175.510 -0.017 0.000 1.024 21 N CA 0.456 53.478 53.050 -0.047 0.000 0.726 21 N CB -0.426 38.041 38.487 -0.033 0.000 0.908 21 N HN 0.438 nan 8.380 nan 0.000 0.542 22 D N -0.236 120.168 120.400 0.006 0.000 2.622 22 D HA 0.273 4.913 4.640 -0.000 0.000 0.255 22 D C -1.058 175.383 176.300 0.236 0.000 1.246 22 D CA -0.581 53.481 54.000 0.103 0.000 0.795 22 D CB 1.148 42.020 40.800 0.120 0.000 1.369 22 D HN 0.303 nan 8.370 nan 0.000 0.425 23 K N 0.881 121.424 120.400 0.237 0.000 2.090 23 K HA 0.552 4.872 4.320 -0.000 0.000 0.250 23 K C 0.045 176.824 176.600 0.298 0.000 1.004 23 K CA -0.707 55.715 56.287 0.225 0.000 0.919 23 K CB 1.009 33.567 32.500 0.096 0.000 1.045 23 K HN 0.368 nan 8.250 nan 0.000 0.471 24 I N 2.537 123.194 120.570 0.144 0.000 2.588 24 I HA -0.081 4.089 4.170 -0.000 0.000 0.283 24 I C 1.175 177.333 176.117 0.068 0.000 1.119 24 I CA -0.313 60.926 61.300 -0.102 0.000 1.419 24 I CB 0.818 38.827 38.000 0.014 0.000 1.394 24 I HN 0.672 nan 8.210 nan 0.000 0.562 25 L N 5.967 127.170 121.223 -0.034 0.000 2.102 25 L HA 0.088 4.428 4.340 -0.000 0.000 0.202 25 L C 0.911 177.861 176.870 0.133 0.000 1.076 25 L CA 1.234 56.123 54.840 0.082 0.000 0.761 25 L CB 0.078 42.165 42.059 0.047 0.000 0.921 25 L HN 0.765 nan 8.230 nan 0.000 0.444 26 S N -2.160 113.523 115.700 -0.029 0.000 2.569 26 S HA 0.478 4.947 4.470 -0.000 0.000 0.280 26 S C -1.284 173.140 174.600 -0.294 0.000 1.111 26 S CA -0.581 57.535 58.200 -0.142 0.000 0.887 26 S CB 1.441 64.585 63.200 -0.094 0.000 1.095 26 S HN 0.183 nan 8.310 nan 0.000 0.476 27 Y N 1.080 121.008 120.300 -0.620 0.000 2.329 27 Y HA 0.609 5.159 4.550 -0.000 0.000 0.328 27 Y C -1.027 174.677 175.900 -0.327 0.000 0.992 27 Y CA -0.201 57.581 58.100 -0.531 0.000 1.151 27 Y CB 1.871 39.800 38.460 -0.885 0.000 1.150 27 Y HN 0.842 nan 8.280 nan 0.000 0.450 28 T N 6.332 120.492 114.554 -0.656 0.000 2.797 28 T HA 0.320 4.669 4.350 -0.000 0.000 0.279 28 T C -1.241 173.056 174.700 -0.673 0.000 0.991 28 T CA -0.721 61.081 62.100 -0.495 0.000 0.979 28 T CB 1.320 70.021 68.868 -0.279 0.000 0.943 28 T HN 0.686 nan 8.240 nan 0.000 0.444 29 E N 1.711 121.626 120.200 -0.475 0.000 2.224 29 E HA 0.527 4.877 4.350 -0.000 0.000 0.265 29 E C -1.255 175.256 176.600 -0.149 0.000 0.878 29 E CA -0.520 55.692 56.400 -0.314 0.000 0.759 29 E CB 1.349 30.951 29.700 -0.162 0.000 1.164 29 E HN 0.535 nan 8.360 nan 0.000 0.414 30 S N 3.931 119.564 115.700 -0.112 0.000 2.500 30 S HA 0.411 4.881 4.470 -0.000 0.000 0.301 30 S C 0.102 174.675 174.600 -0.046 0.000 1.092 30 S CA -0.656 57.501 58.200 -0.072 0.000 1.030 30 S CB 0.894 64.050 63.200 -0.074 0.000 1.031 30 S HN 0.666 nan 8.310 nan 0.000 0.483 31 M N 3.354 122.935 119.600 -0.032 0.000 2.412 31 M HA 0.599 5.079 4.480 -0.000 0.000 0.315 31 M C 0.295 176.583 176.300 -0.020 0.000 1.092 31 M CA -0.592 54.695 55.300 -0.022 0.000 0.974 31 M CB 0.384 32.976 32.600 -0.013 0.000 1.437 31 M HN 0.460 nan 8.290 nan 0.000 0.524 32 A N 1.642 124.447 122.820 -0.025 0.000 2.440 32 A HA 0.616 4.936 4.320 -0.000 0.000 0.251 32 A C 0.831 178.403 177.584 -0.020 0.000 1.089 32 A CA 0.010 52.034 52.037 -0.022 0.000 0.779 32 A CB -0.176 18.809 19.000 -0.025 0.000 1.022 32 A HN 0.613 nan 8.150 nan 0.000 0.492 33 G N 0.813 109.603 108.800 -0.016 0.000 2.305 33 G HA2 0.347 4.307 3.960 -0.000 0.000 0.243 33 G HA3 0.347 4.307 3.960 -0.000 0.000 0.243 33 G C 0.524 175.415 174.900 -0.015 0.000 1.288 33 G CA 0.350 45.442 45.100 -0.014 0.000 0.901 33 G HN 1.018 nan 8.290 nan 0.000 0.516 34 K N 0.018 120.409 120.400 -0.015 0.000 3.426 34 K HA -0.170 4.149 4.320 -0.000 0.000 0.315 34 K C 0.851 177.441 176.600 -0.017 0.000 1.293 34 K CA 1.333 57.612 56.287 -0.014 0.000 0.955 34 K CB -0.506 31.987 32.500 -0.012 0.000 1.238 34 K HN 0.426 nan 8.250 nan 0.000 0.441 35 R N 0.994 121.481 120.500 -0.022 0.000 2.776 35 R HA 0.108 4.447 4.340 -0.000 0.000 0.391 35 R C -1.004 175.276 176.300 -0.033 0.000 1.116 35 R CA -0.172 55.911 56.100 -0.027 0.000 1.056 35 R CB 0.513 30.794 30.300 -0.031 0.000 1.369 35 R HN 0.196 nan 8.270 nan 0.000 0.590 36 E N 2.441 122.623 120.200 -0.030 0.000 1.865 36 E HA 0.168 4.518 4.350 -0.000 0.000 0.269 36 E C 0.620 177.197 176.600 -0.038 0.000 1.177 36 E CA 0.158 56.538 56.400 -0.033 0.000 0.932 36 E CB 0.277 29.961 29.700 -0.027 0.000 1.066 36 E HN 0.292 nan 8.360 nan 0.000 0.405 37 M N -1.092 118.478 119.600 -0.050 0.000 2.813 37 M HA 0.677 5.157 4.480 -0.000 0.000 0.270 37 M C -1.432 174.812 176.300 -0.093 0.000 1.267 37 M CA -1.201 54.066 55.300 -0.055 0.000 0.822 37 M CB 1.586 34.159 32.600 -0.045 0.000 1.671 37 M HN -0.013 nan 8.290 nan 0.000 0.468 38 V N 1.593 121.448 119.914 -0.099 0.000 2.735 38 V HA 0.683 4.802 4.120 -0.000 0.000 0.310 38 V C -0.931 175.072 176.094 -0.152 0.000 1.061 38 V CA -0.548 61.639 62.300 -0.188 0.000 0.913 38 V CB 2.314 34.058 31.823 -0.132 0.000 1.005 38 V HN 0.755 nan 8.190 nan 0.000 0.428 39 I N 5.374 125.811 120.570 -0.222 0.000 2.582 39 I HA 0.604 4.773 4.170 -0.000 0.000 0.292 39 I C -0.637 175.376 176.117 -0.172 0.000 1.066 39 I CA -0.566 60.651 61.300 -0.138 0.000 1.053 39 I CB 1.976 39.895 38.000 -0.137 0.000 1.241 39 I HN 0.571 nan 8.210 nan 0.000 0.421 40 I N 2.103 122.629 120.570 -0.073 0.000 2.646 40 I HA 0.857 5.027 4.170 -0.000 0.000 0.299 40 I C -0.365 175.677 176.117 -0.126 0.000 1.036 40 I CA -0.364 60.869 61.300 -0.111 0.000 1.074 40 I CB 2.358 40.318 38.000 -0.067 0.000 1.258 40 I HN 0.605 nan 8.210 nan 0.000 0.430 41 T N 0.638 115.048 114.554 -0.241 0.000 2.901 41 T HA 0.704 5.054 4.350 -0.000 0.000 0.293 41 T C -0.912 173.553 174.700 -0.391 0.000 1.084 41 T CA -0.558 61.431 62.100 -0.185 0.000 1.008 41 T CB 1.750 70.573 68.868 -0.075 0.000 1.170 41 T HN 0.449 nan 8.240 nan 0.000 0.509 42 F N 0.445 120.458 119.950 0.105 0.000 2.523 42 F HA 0.562 5.089 4.527 -0.000 0.000 0.329 42 F C 1.724 177.571 175.800 0.077 0.000 1.061 42 F CA -1.283 56.783 58.000 0.111 0.000 0.967 42 F CB 1.818 40.903 39.000 0.142 0.000 1.218 42 F HN 0.613 nan 8.300 nan 0.000 0.480 43 K N 0.058 120.619 120.400 0.269 0.000 2.160 43 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 43 K C 1.918 178.605 176.600 0.145 0.000 1.047 43 K CA 1.773 58.157 56.287 0.162 0.000 0.930 43 K CB -0.289 32.294 32.500 0.137 0.000 0.720 43 K HN 0.658 nan 8.250 nan 0.000 0.450 44 S N -0.399 115.409 115.700 0.180 0.000 2.469 44 S HA -0.053 4.416 4.470 -0.000 0.000 0.238 44 S C 1.648 176.316 174.600 0.113 0.000 0.998 44 S CA 0.871 59.149 58.200 0.131 0.000 0.957 44 S CB -0.332 62.947 63.200 0.132 0.000 0.764 44 S HN 0.515 nan 8.310 nan 0.000 0.514 45 G N 0.694 109.572 108.800 0.129 0.000 2.175 45 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.244 45 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.244 45 G C -0.243 174.695 174.900 0.062 0.000 0.982 45 G CA 0.065 45.212 45.100 0.078 0.000 0.641 45 G HN 0.631 nan 8.290 nan 0.000 0.527 46 E N 1.107 121.380 120.200 0.121 0.000 2.384 46 E HA 0.418 4.768 4.350 -0.000 0.000 0.266 46 E C -0.262 176.264 176.600 -0.122 0.000 1.012 46 E CA 0.623 57.017 56.400 -0.010 0.000 0.901 46 E CB 0.687 30.472 29.700 0.141 0.000 0.967 46 E HN 0.184 nan 8.360 nan 0.000 0.435 47 T N 3.241 117.490 114.554 -0.508 0.000 2.848 47 T HA 0.546 4.896 4.350 -0.000 0.000 0.285 47 T C -0.892 173.329 174.700 -0.799 0.000 0.995 47 T CA -0.579 61.271 62.100 -0.416 0.000 0.970 47 T CB 0.427 69.159 68.868 -0.225 0.000 0.976 47 T HN 0.223 nan 8.240 nan 0.000 0.441 48 F N 1.480 121.427 119.950 -0.006 0.000 2.613 48 F HA 0.589 5.116 4.527 -0.000 0.000 0.314 48 F C 0.079 175.868 175.800 -0.018 0.000 1.075 48 F CA -1.095 56.897 58.000 -0.014 0.000 0.945 48 F CB 2.082 41.083 39.000 0.002 0.000 1.310 48 F HN 0.498 nan 8.300 nan 0.000 0.467 49 Q N 0.024 119.938 119.800 0.189 0.000 2.458 49 Q HA 0.841 5.181 4.340 -0.000 0.000 0.282 49 Q C -1.998 174.071 176.000 0.115 0.000 1.106 49 Q CA -1.165 54.696 55.803 0.097 0.000 0.814 49 Q CB 2.547 31.316 28.738 0.053 0.000 1.425 49 Q HN 0.418 nan 8.270 nan 0.000 0.437 50 V N 1.826 121.780 119.914 0.066 0.000 2.370 50 V HA 0.212 4.332 4.120 -0.000 0.000 0.279 50 V C -0.034 176.088 176.094 0.048 0.000 1.029 50 V CA -0.522 61.820 62.300 0.070 0.000 0.870 50 V CB 1.028 32.876 31.823 0.041 0.000 0.984 50 V HN 0.759 nan 8.190 nan 0.000 0.451 51 E N 2.434 122.680 120.200 0.076 0.000 2.408 51 E HA 0.191 4.541 4.350 -0.000 0.000 0.259 51 E C -0.397 176.206 176.600 0.006 0.000 1.110 51 E CA -0.382 56.055 56.400 0.062 0.000 0.929 51 E CB 1.173 30.953 29.700 0.135 0.000 0.971 51 E HN 0.467 nan 8.360 nan 0.000 0.438 52 V N 4.045 123.965 119.914 0.010 0.000 2.673 52 V HA 0.006 4.126 4.120 -0.000 0.000 0.303 52 V C -2.026 174.052 176.094 -0.027 0.000 1.046 52 V CA -1.076 61.215 62.300 -0.015 0.000 1.126 52 V CB 0.241 32.063 31.823 -0.001 0.000 0.934 52 V HN 0.610 nan 8.190 nan 0.000 0.487 53 P HA 0.312 nan 4.420 nan 0.000 0.265 53 P C 0.213 177.562 177.300 0.081 0.000 1.193 53 P CA 0.548 63.555 63.100 -0.154 0.000 0.765 53 P CB 0.628 32.238 31.700 -0.150 0.000 0.823 54 G N 0.445 109.440 108.800 0.326 0.000 2.911 54 G HA2 0.300 4.260 3.960 -0.000 0.000 0.299 54 G HA3 0.300 4.260 3.960 -0.000 0.000 0.299 54 G C 0.648 175.606 174.900 0.095 0.000 1.283 54 G CA -0.412 44.775 45.100 0.146 0.000 0.805 54 G HN 0.238 nan 8.290 nan 0.000 0.548 55 S N 0.460 116.167 115.700 0.011 0.000 2.419 55 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 55 S C 2.211 176.769 174.600 -0.069 0.000 1.016 55 S CA 1.686 59.875 58.200 -0.019 0.000 0.974 55 S CB -0.110 63.072 63.200 -0.029 0.000 0.786 55 S HN 0.686 nan 8.310 nan 0.000 0.492 56 Q N 1.422 121.124 119.800 -0.164 0.000 2.515 56 Q HA -0.008 4.332 4.340 -0.000 0.000 0.212 56 Q C -0.594 175.170 176.000 -0.394 0.000 0.970 56 Q CA 0.851 56.477 55.803 -0.294 0.000 0.941 56 Q CB -0.675 27.810 28.738 -0.422 0.000 0.998 56 Q HN 0.604 nan 8.270 nan 0.000 0.518 57 H N 0.995 120.016 119.070 -0.081 0.000 2.458 57 H HA 0.463 5.019 4.556 -0.000 0.000 0.330 57 H C 0.279 175.590 175.328 -0.029 0.000 1.111 57 H CA -0.805 55.204 56.048 -0.065 0.000 1.245 57 H CB 1.345 31.074 29.762 -0.056 0.000 1.456 57 H HN 0.252 nan 8.280 nan 0.000 0.488 58 I N -0.906 119.722 120.570 0.096 0.000 3.021 58 I HA 0.168 4.338 4.170 -0.000 0.000 0.303 58 I C 0.641 176.802 176.117 0.074 0.000 1.044 58 I CA -0.642 60.701 61.300 0.070 0.000 1.266 58 I CB 0.921 38.958 38.000 0.062 0.000 1.447 58 I HN 0.471 nan 8.210 nan 0.000 0.593 59 D N 1.606 122.036 120.400 0.050 0.000 2.116 59 D HA -0.197 4.442 4.640 -0.000 0.000 0.193 59 D C 2.323 178.645 176.300 0.037 0.000 0.998 59 D CA 2.291 56.314 54.000 0.038 0.000 0.836 59 D CB -0.175 40.642 40.800 0.028 0.000 0.951 59 D HN 0.814 nan 8.370 nan 0.000 0.449 60 S N 0.129 115.856 115.700 0.044 0.000 2.469 60 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 60 S C 1.724 176.353 174.600 0.048 0.000 0.998 60 S CA 0.791 59.017 58.200 0.044 0.000 0.957 60 S CB -0.321 62.909 63.200 0.051 0.000 0.764 60 S HN 0.329 nan 8.310 nan 0.000 0.514 61 Q N 0.579 120.416 119.800 0.061 0.000 2.389 61 Q HA 0.137 4.477 4.340 -0.000 0.000 0.204 61 Q C 1.942 177.944 176.000 0.002 0.000 0.944 61 Q CA 0.584 56.424 55.803 0.062 0.000 0.908 61 Q CB -0.068 28.747 28.738 0.127 0.000 1.002 61 Q HN 0.611 nan 8.270 nan 0.000 0.493 62 K N 1.212 121.606 120.400 -0.011 0.000 2.057 62 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 62 K C 2.003 178.585 176.600 -0.030 0.000 1.050 62 K CA 1.323 57.582 56.287 -0.047 0.000 0.935 62 K CB 0.046 32.528 32.500 -0.030 0.000 0.715 62 K HN 0.137 nan 8.250 nan 0.000 0.439 63 K N 0.152 120.547 120.400 -0.008 0.000 2.288 63 K HA 0.048 4.368 4.320 -0.000 0.000 0.201 63 K C 1.941 178.541 176.600 0.001 0.000 1.048 63 K CA 1.182 57.467 56.287 -0.003 0.000 0.956 63 K CB 0.048 32.551 32.500 0.005 0.000 0.746 63 K HN 0.002 nan 8.250 nan 0.000 0.461 64 A N 1.577 124.400 122.820 0.006 0.000 2.016 64 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 64 A C 2.050 179.639 177.584 0.008 0.000 1.162 64 A CA 0.516 52.563 52.037 0.016 0.000 0.662 64 A CB -0.395 18.625 19.000 0.034 0.000 0.812 64 A HN 0.268 nan 8.150 nan 0.000 0.450 65 I N -0.181 120.378 120.570 -0.019 0.000 2.179 65 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 65 I C 2.408 178.514 176.117 -0.018 0.000 1.088 65 I CA 1.175 62.452 61.300 -0.039 0.000 1.357 65 I CB -0.201 37.723 38.000 -0.127 0.000 1.051 65 I HN 0.242 nan 8.210 nan 0.000 0.409 66 E N 0.515 120.705 120.200 -0.018 0.000 2.058 66 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 66 E C 2.155 178.761 176.600 0.010 0.000 0.997 66 E CA 1.188 57.586 56.400 -0.004 0.000 0.801 66 E CB -0.475 29.222 29.700 -0.005 0.000 0.746 66 E HN 0.423 nan 8.360 nan 0.000 0.450 67 R N 0.178 120.684 120.500 0.010 0.000 2.091 67 R HA -0.150 4.189 4.340 -0.000 0.000 0.238 67 R C 2.327 178.641 176.300 0.022 0.000 1.136 67 R CA 1.814 57.923 56.100 0.015 0.000 0.959 67 R CB -0.228 30.080 30.300 0.014 0.000 0.856 67 R HN 0.084 nan 8.270 nan 0.000 0.437 68 M N 1.115 120.729 119.600 0.025 0.000 2.159 68 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 68 M C 1.661 177.991 176.300 0.049 0.000 1.063 68 M CA 1.772 57.093 55.300 0.034 0.000 1.110 68 M CB -0.020 32.602 32.600 0.036 0.000 1.374 68 M HN 0.029 nan 8.290 nan 0.000 0.411 69 K N -0.175 120.255 120.400 0.050 0.000 2.057 69 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 69 K C 1.550 178.205 176.600 0.091 0.000 1.049 69 K CA 1.555 57.890 56.287 0.080 0.000 0.931 69 K CB -0.292 32.243 32.500 0.059 0.000 0.714 69 K HN 0.386 nan 8.250 nan 0.000 0.440 70 D N -0.092 120.340 120.400 0.053 0.000 2.117 70 D HA -0.106 4.533 4.640 -0.000 0.000 0.198 70 D C 1.808 178.124 176.300 0.027 0.000 0.982 70 D CA 1.263 55.284 54.000 0.035 0.000 0.828 70 D CB -0.365 40.448 40.800 0.020 0.000 0.967 70 D HN 0.116 nan 8.370 nan 0.000 0.464 71 T N 0.924 115.497 114.554 0.032 0.000 2.821 71 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 71 T C 2.158 176.882 174.700 0.040 0.000 1.046 71 T CA 0.478 62.594 62.100 0.027 0.000 1.139 71 T CB -0.131 68.753 68.868 0.026 0.000 0.871 71 T HN 0.118 nan 8.240 nan 0.000 0.454 72 L N 0.342 121.609 121.223 0.073 0.000 2.156 72 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 72 L C 2.822 179.736 176.870 0.074 0.000 1.095 72 L CA 1.013 55.919 54.840 0.110 0.000 0.770 72 L CB -0.435 41.728 42.059 0.173 0.000 0.914 72 L HN 0.146 nan 8.230 nan 0.000 0.439 73 R N 0.769 121.265 120.500 -0.006 0.000 2.070 73 R HA -0.182 4.157 4.340 -0.000 0.000 0.233 73 R C 2.353 178.562 176.300 -0.152 0.000 1.137 73 R CA 1.635 57.565 56.100 -0.284 0.000 0.945 73 R CB -0.238 29.920 30.300 -0.237 0.000 0.845 73 R HN 0.286 nan 8.270 nan 0.000 0.430 74 I N 0.488 121.018 120.570 -0.068 0.000 2.546 74 I HA -0.193 3.977 4.170 -0.000 0.000 0.255 74 I C 1.318 177.411 176.117 -0.040 0.000 1.163 74 I CA 1.323 62.590 61.300 -0.054 0.000 1.457 74 I CB 0.047 38.027 38.000 -0.033 0.000 1.092 74 I HN 0.263 nan 8.210 nan 0.000 0.434 75 T N 0.073 114.623 114.554 -0.007 0.000 2.777 75 T HA -0.240 4.110 4.350 -0.000 0.000 0.266 75 T C 1.588 176.287 174.700 -0.001 0.000 1.040 75 T CA 1.695 63.801 62.100 0.009 0.000 1.141 75 T CB -0.447 68.449 68.868 0.046 0.000 0.868 75 T HN 0.493 nan 8.240 nan 0.000 0.444 76 Y N 1.848 122.099 120.300 -0.082 0.000 2.114 76 Y HA -0.048 4.502 4.550 -0.000 0.000 0.284 76 Y C 1.970 177.815 175.900 -0.092 0.000 1.143 76 Y CA 1.096 59.142 58.100 -0.089 0.000 1.135 76 Y CB -0.613 37.760 38.460 -0.145 0.000 0.980 76 Y HN 0.106 nan 8.280 nan 0.000 0.499 77 L N -0.257 120.791 121.223 -0.291 0.000 2.046 77 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 77 L C 2.406 179.126 176.870 -0.251 0.000 1.077 77 L CA 2.003 56.660 54.840 -0.305 0.000 0.747 77 L CB -0.965 41.013 42.059 -0.135 0.000 0.896 77 L HN 0.416 nan 8.230 nan 0.000 0.432 78 T N -4.195 110.259 114.554 -0.168 0.000 3.148 78 T HA 0.002 4.352 4.350 -0.000 0.000 0.253 78 T C 0.683 175.310 174.700 -0.122 0.000 1.134 78 T CA 0.034 62.062 62.100 -0.120 0.000 1.051 78 T CB -0.146 68.679 68.868 -0.072 0.000 0.959 78 T HN 0.377 nan 8.240 nan 0.000 0.525 79 E N 0.790 120.887 120.200 -0.171 0.000 2.476 79 E HA -0.142 4.208 4.350 -0.000 0.000 0.251 79 E C -0.776 175.797 176.600 -0.045 0.000 1.130 79 E CA 0.403 56.729 56.400 -0.123 0.000 0.736 79 E CB -2.120 27.510 29.700 -0.117 0.000 1.298 79 E HN 0.516 nan 8.360 nan 0.000 0.400 80 T N 1.003 115.540 114.554 -0.028 0.000 2.851 80 T HA 0.184 4.534 4.350 -0.000 0.000 0.298 80 T C 0.356 175.079 174.700 0.039 0.000 0.977 80 T CA -0.323 61.778 62.100 0.002 0.000 1.126 80 T CB 0.717 69.585 68.868 -0.001 0.000 0.916 80 T HN -0.006 nan 8.240 nan 0.000 0.529 81 K N 2.967 123.392 120.400 0.041 0.000 2.368 81 K HA 0.308 4.628 4.320 -0.000 0.000 0.282 81 K C -0.011 176.627 176.600 0.062 0.000 1.035 81 K CA 0.035 56.360 56.287 0.063 0.000 0.973 81 K CB 0.258 32.781 32.500 0.038 0.000 0.957 81 K HN 0.487 nan 8.250 nan 0.000 0.474 82 I N 2.368 122.994 120.570 0.093 0.000 2.396 82 I HA 0.015 4.185 4.170 -0.000 0.000 0.292 82 I C 1.029 177.143 176.117 -0.004 0.000 0.999 82 I CA -0.037 61.297 61.300 0.057 0.000 1.310 82 I CB 1.559 39.635 38.000 0.126 0.000 1.404 82 I HN 0.739 nan 8.210 nan 0.000 0.496 83 D N 5.182 125.571 120.400 -0.019 0.000 2.255 83 D HA 0.075 4.715 4.640 -0.000 0.000 0.224 83 D C 0.130 176.395 176.300 -0.058 0.000 0.997 83 D CA 1.479 55.459 54.000 -0.034 0.000 0.906 83 D CB 0.494 41.280 40.800 -0.024 0.000 1.047 83 D HN 0.357 nan 8.370 nan 0.000 0.458 84 K N -0.456 119.908 120.400 -0.060 0.000 2.443 84 K HA 0.556 4.876 4.320 -0.000 0.000 0.251 84 K C -1.112 175.428 176.600 -0.100 0.000 0.972 84 K CA -0.772 55.474 56.287 -0.068 0.000 0.833 84 K CB 2.628 35.101 32.500 -0.046 0.000 1.317 84 K HN 0.040 nan 8.250 nan 0.000 0.441 85 L N 1.260 122.409 121.223 -0.122 0.000 2.365 85 L HA 0.457 4.797 4.340 -0.000 0.000 0.273 85 L C -0.777 176.014 176.870 -0.131 0.000 1.000 85 L CA -1.057 53.660 54.840 -0.205 0.000 0.819 85 L CB 1.972 43.746 42.059 -0.475 0.000 1.284 85 L HN 0.691 nan 8.230 nan 0.000 0.418 86 c N 5.103 123.604 118.600 -0.164 0.000 2.273 86 c HA 0.772 5.342 4.570 -0.000 0.000 0.328 86 c C 0.082 174.018 174.090 -0.257 0.000 1.275 86 c CA -0.415 55.810 56.329 -0.173 0.000 1.704 86 c CB 0.122 42.504 42.510 -0.215 0.000 2.326 86 c HN 0.602 nan 8.230 nan 0.000 0.517 87 V N 4.424 124.232 119.914 -0.177 0.000 2.914 87 V HA 0.702 4.822 4.120 -0.000 0.000 0.314 87 V C -0.812 175.215 176.094 -0.112 0.000 1.084 87 V CA -0.889 61.337 62.300 -0.123 0.000 0.963 87 V CB 1.711 33.568 31.823 0.056 0.000 1.025 87 V HN 0.920 nan 8.190 nan 0.000 0.432 88 W N 3.588 124.927 121.300 0.065 0.000 2.322 88 W HA 0.350 5.010 4.660 -0.000 0.000 0.307 88 W C 0.529 177.104 176.519 0.093 0.000 1.220 88 W CA -0.197 57.187 57.345 0.065 0.000 1.210 88 W CB 1.446 30.925 29.460 0.032 0.000 1.223 88 W HN 0.992 nan 8.180 nan 0.000 0.511 89 N N 1.615 120.493 118.700 0.296 0.000 2.268 89 N HA -0.132 4.608 4.740 -0.000 0.000 0.204 89 N C 0.075 175.687 175.510 0.170 0.000 1.124 89 N CA -0.010 53.175 53.050 0.224 0.000 0.838 89 N CB -0.558 38.052 38.487 0.206 0.000 0.994 89 N HN 0.255 nan 8.380 nan 0.000 0.489 90 N N -0.177 118.626 118.700 0.171 0.000 2.451 90 N HA 0.186 4.926 4.740 -0.000 0.000 0.264 90 N C -0.756 174.800 175.510 0.076 0.000 1.167 90 N CA -0.172 52.941 53.050 0.104 0.000 0.898 90 N CB 0.374 38.913 38.487 0.086 0.000 1.176 90 N HN -0.015 nan 8.380 nan 0.000 0.507 91 K N -0.781 119.674 120.400 0.092 0.000 2.502 91 K HA 0.557 4.877 4.320 -0.000 0.000 0.257 91 K C -1.449 175.185 176.600 0.056 0.000 0.938 91 K CA -0.334 55.992 56.287 0.065 0.000 0.819 91 K CB 1.946 34.501 32.500 0.091 0.000 1.333 91 K HN 0.007 nan 8.250 nan 0.000 0.434 92 T N 3.935 118.506 114.554 0.027 0.000 2.847 92 T HA 0.469 4.818 4.350 -0.000 0.000 0.291 92 T C -2.430 172.265 174.700 -0.007 0.000 0.998 92 T CA -1.303 60.800 62.100 0.005 0.000 0.967 92 T CB 1.278 70.145 68.868 -0.002 0.000 0.954 92 T HN 0.434 nan 8.240 nan 0.000 0.441 93 P HA 0.213 nan 4.420 nan 0.000 0.273 93 P C -0.220 177.086 177.300 0.010 0.000 1.250 93 P CA -0.598 62.471 63.100 -0.052 0.000 0.793 93 P CB 0.624 32.263 31.700 -0.103 0.000 1.011 94 N N -0.456 118.249 118.700 0.007 0.000 2.454 94 N HA 0.157 4.897 4.740 -0.000 0.000 0.254 94 N C 0.078 175.745 175.510 0.262 0.000 1.228 94 N CA -0.082 53.063 53.050 0.158 0.000 0.900 94 N CB 0.273 38.883 38.487 0.206 0.000 1.089 94 N HN 0.442 nan 8.380 nan 0.000 0.449 95 S N 1.425 117.305 115.700 0.301 0.000 2.525 95 S HA 0.428 4.897 4.470 -0.000 0.000 0.290 95 S C 0.045 174.851 174.600 0.342 0.000 1.152 95 S CA -0.940 57.457 58.200 0.328 0.000 1.072 95 S CB 0.979 64.375 63.200 0.326 0.000 1.027 95 S HN 0.340 nan 8.310 nan 0.000 0.500 96 I N 2.468 123.165 120.570 0.212 0.000 2.618 96 I HA 0.226 4.395 4.170 -0.000 0.000 0.284 96 I C 1.215 177.380 176.117 0.081 0.000 1.146 96 I CA -0.176 61.154 61.300 0.049 0.000 1.425 96 I CB 0.825 38.831 38.000 0.010 0.000 1.383 96 I HN 0.956 nan 8.210 nan 0.000 0.562 97 A N 5.291 127.951 122.820 -0.267 0.000 1.993 97 A HA 0.720 5.040 4.320 -0.000 0.000 0.207 97 A C 0.805 178.237 177.584 -0.254 0.000 1.224 97 A CA 0.755 52.480 52.037 -0.520 0.000 0.749 97 A CB 0.265 18.433 19.000 -1.387 0.000 0.884 97 A HN 0.762 nan 8.150 nan 0.000 0.467 98 A N -1.031 121.656 122.820 -0.222 0.000 2.606 98 A HA 0.696 5.016 4.320 -0.000 0.000 0.293 98 A C -1.268 176.248 177.584 -0.115 0.000 1.082 98 A CA -0.257 51.699 52.037 -0.136 0.000 0.685 98 A CB 0.782 19.701 19.000 -0.136 0.000 1.284 98 A HN 0.712 nan 8.150 nan 0.000 0.408 99 I N 0.828 121.354 120.570 -0.073 0.000 2.769 99 I HA 0.748 4.918 4.170 -0.000 0.000 0.298 99 I C -0.413 175.678 176.117 -0.043 0.000 1.128 99 I CA -0.307 60.955 61.300 -0.063 0.000 1.031 99 I CB 2.296 40.274 38.000 -0.036 0.000 1.235 99 I HN 1.003 nan 8.210 nan 0.000 0.423 100 S N 7.394 123.071 115.700 -0.038 0.000 2.569 100 S HA 0.858 5.327 4.470 -0.000 0.000 0.280 100 S C -0.861 173.730 174.600 -0.016 0.000 1.111 100 S CA -0.805 57.380 58.200 -0.025 0.000 0.887 100 S CB 2.086 65.269 63.200 -0.028 0.000 1.095 100 S HN 0.720 nan 8.310 nan 0.000 0.476 101 M N 0.661 120.256 119.600 -0.008 0.000 2.520 101 M HA 0.631 5.111 4.480 -0.000 0.000 0.280 101 M C -1.437 174.861 176.300 -0.004 0.000 1.232 101 M CA -0.806 54.492 55.300 -0.002 0.000 0.892 101 M CB 2.304 34.908 32.600 0.008 0.000 1.728 101 M HN 0.746 nan 8.290 nan 0.000 0.475 102 K N 1.626 122.024 120.400 -0.003 0.000 2.468 102 K HA 0.545 4.865 4.320 -0.000 0.000 0.252 102 K C -1.666 174.933 176.600 -0.002 0.000 0.932 102 K CA -0.548 55.737 56.287 -0.004 0.000 0.794 102 K CB 2.180 34.676 32.500 -0.007 0.000 1.241 102 K HN 0.846 nan 8.250 nan 0.000 0.428 103 N N 0.000 118.698 118.700 -0.003 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667