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 2xrs_1_P 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 0.326 nan 4.420 nan 0.000 0.268 2 P C 0.045 177.352 177.300 0.012 0.000 1.208 2 P CA 0.008 63.118 63.100 0.016 0.000 0.777 2 P CB 0.473 32.190 31.700 0.029 0.000 0.875 3 Q N -0.535 119.269 119.800 0.006 0.000 2.317 3 Q HA 0.110 4.450 4.340 0.001 0.000 0.220 3 Q C 0.403 176.403 176.000 -0.001 0.000 0.873 3 Q CA 0.498 56.302 55.803 0.002 0.000 0.936 3 Q CB 0.597 29.335 28.738 0.000 0.000 1.105 3 Q HN 0.720 nan 8.270 nan 0.000 0.520 4 T N -3.572 110.981 114.554 -0.002 0.000 2.864 4 T HA 0.386 4.736 4.350 0.001 0.000 0.299 4 T C 0.641 175.335 174.700 -0.010 0.000 1.166 4 T CA -0.798 61.297 62.100 -0.008 0.000 1.007 4 T CB 1.264 70.125 68.868 -0.012 0.000 1.219 4 T HN 0.041 nan 8.240 nan 0.000 0.506 5 I N 0.715 121.273 120.570 -0.020 0.000 2.286 5 I HA -0.138 4.033 4.170 0.001 0.000 0.248 5 I C 2.204 178.302 176.117 -0.031 0.000 1.115 5 I CA 1.681 62.962 61.300 -0.032 0.000 1.392 5 I CB -0.196 37.775 38.000 -0.048 0.000 1.065 5 I HN 0.874 nan 8.210 nan 0.000 0.418 6 T N 0.029 114.566 114.554 -0.028 0.000 2.777 6 T HA -0.231 4.119 4.350 0.001 0.000 0.266 6 T C 1.722 176.416 174.700 -0.011 0.000 1.040 6 T CA 1.631 63.716 62.100 -0.026 0.000 1.141 6 T CB -0.229 68.623 68.868 -0.028 0.000 0.868 6 T HN 0.465 nan 8.240 nan 0.000 0.444 7 E N 0.581 120.778 120.200 -0.005 0.000 2.058 7 E HA -0.128 4.223 4.350 0.001 0.000 0.194 7 E C 2.195 178.808 176.600 0.022 0.000 0.997 7 E CA 0.907 57.309 56.400 0.003 0.000 0.801 7 E CB -0.221 29.480 29.700 0.002 0.000 0.746 7 E HN 0.392 nan 8.360 nan 0.000 0.450 8 L N 0.235 121.478 121.223 0.034 0.000 2.017 8 L HA -0.220 4.120 4.340 0.001 0.000 0.208 8 L C 2.647 179.605 176.870 0.146 0.000 1.073 8 L CA 1.544 56.437 54.840 0.088 0.000 0.745 8 L CB -0.355 41.742 42.059 0.062 0.000 0.894 8 L HN 0.371 nan 8.230 nan 0.000 0.432 9 c N -0.682 117.952 118.600 0.058 0.000 2.413 9 c HA -0.167 4.404 4.570 0.001 0.000 0.276 9 c C 3.043 177.191 174.090 0.097 0.000 1.248 9 c CA 1.473 57.826 56.329 0.040 0.000 1.742 9 c CB -0.812 41.670 42.510 -0.047 0.000 2.017 9 c HN 0.649 nan 8.230 nan 0.000 0.481 10 S N 0.199 115.929 115.700 0.050 0.000 2.465 10 S HA -0.157 4.313 4.470 0.001 0.000 0.241 10 S C 1.450 176.058 174.600 0.013 0.000 1.000 10 S CA 1.140 59.357 58.200 0.029 0.000 0.964 10 S CB -0.452 62.750 63.200 0.004 0.000 0.763 10 S HN 0.726 nan 8.310 nan 0.000 0.512 11 E N -0.604 119.597 120.200 0.001 0.000 2.427 11 E HA 0.005 4.355 4.350 0.001 0.000 0.196 11 E C -0.605 175.761 176.600 -0.390 0.000 1.028 11 E CA 0.491 56.765 56.400 -0.209 0.000 0.864 11 E CB 0.156 29.661 29.700 -0.326 0.000 0.813 11 E HN 0.542 nan 8.360 nan 0.000 0.514 12 Y N 0.015 120.338 120.300 0.039 0.000 2.468 12 Y HA 0.367 4.918 4.550 0.001 0.000 0.342 12 Y C 0.467 176.427 175.900 0.099 0.000 1.021 12 Y CA -1.083 57.075 58.100 0.097 0.000 1.079 12 Y CB 1.158 39.697 38.460 0.132 0.000 1.226 12 Y HN -0.296 nan 8.280 nan 0.000 0.460 13 R N 0.691 121.363 120.500 0.286 0.000 2.560 13 R HA 0.214 4.555 4.340 0.001 0.000 0.270 13 R C -0.182 176.296 176.300 0.296 0.000 1.074 13 R CA -0.345 55.886 56.100 0.217 0.000 1.140 13 R CB 0.098 30.492 30.300 0.156 0.000 1.073 13 R HN 0.871 nan 8.270 nan 0.000 0.527 14 N N -1.220 117.609 118.700 0.216 0.000 2.747 14 N HA -0.205 4.535 4.740 0.001 0.000 0.249 14 N C -0.983 174.683 175.510 0.261 0.000 1.107 14 N CA 1.207 54.402 53.050 0.241 0.000 0.707 14 N CB -1.048 37.607 38.487 0.279 0.000 1.054 14 N HN 0.765 nan 8.380 nan 0.000 0.555 15 T N -2.467 112.172 114.554 0.142 0.000 2.942 15 T HA 0.677 5.028 4.350 0.001 0.000 0.289 15 T C -0.508 174.202 174.700 0.016 0.000 1.044 15 T CA -0.850 61.256 62.100 0.009 0.000 1.023 15 T CB 2.805 71.594 68.868 -0.130 0.000 1.123 15 T HN 0.298 nan 8.240 nan 0.000 0.512 16 Q N 0.622 120.418 119.800 -0.006 0.000 2.534 16 Q HA 0.548 4.888 4.340 0.001 0.000 0.290 16 Q C -1.677 174.293 176.000 -0.050 0.000 0.991 16 Q CA -1.227 54.554 55.803 -0.036 0.000 0.783 16 Q CB 1.538 30.241 28.738 -0.060 0.000 1.470 16 Q HN 0.573 nan 8.270 nan 0.000 0.406 17 I N 2.194 122.704 120.570 -0.101 0.000 2.331 17 I HA 0.293 4.464 4.170 0.001 0.000 0.292 17 I C -0.893 175.126 176.117 -0.162 0.000 0.998 17 I CA -0.536 60.709 61.300 -0.091 0.000 1.267 17 I CB 0.362 38.310 38.000 -0.086 0.000 1.386 17 I HN 0.640 nan 8.210 nan 0.000 0.476 18 Y N 3.901 124.140 120.300 -0.101 0.000 2.328 18 Y HA 0.216 4.767 4.550 0.001 0.000 0.337 18 Y C 0.826 176.648 175.900 -0.130 0.000 1.008 18 Y CA -0.290 57.759 58.100 -0.084 0.000 1.129 18 Y CB 1.427 39.844 38.460 -0.071 0.000 1.185 18 Y HN 0.410 nan 8.280 nan 0.000 0.476 19 T N 5.702 120.259 114.554 0.005 0.000 2.723 19 T HA 0.206 4.557 4.350 0.001 0.000 0.297 19 T C 1.136 175.804 174.700 -0.054 0.000 0.925 19 T CA -0.244 61.834 62.100 -0.038 0.000 1.030 19 T CB 0.349 69.192 68.868 -0.042 0.000 0.905 19 T HN 0.474 nan 8.240 nan 0.000 0.502 20 I N 2.482 122.972 120.570 -0.133 0.000 2.512 20 I HA 0.081 4.251 4.170 0.001 0.000 0.247 20 I C 1.451 177.468 176.117 -0.166 0.000 1.094 20 I CA 0.511 61.653 61.300 -0.263 0.000 1.427 20 I CB -1.184 36.496 38.000 -0.534 0.000 1.149 20 I HN 0.659 nan 8.210 nan 0.000 0.438 21 N N 2.485 121.119 118.700 -0.109 0.000 2.705 21 N HA -0.233 4.508 4.740 0.001 0.000 0.255 21 N C -0.771 174.724 175.510 -0.024 0.000 1.008 21 N CA 0.836 53.857 53.050 -0.049 0.000 0.742 21 N CB -0.817 37.650 38.487 -0.033 0.000 0.906 21 N HN 0.538 nan 8.380 nan 0.000 0.541 22 D N -1.021 119.373 120.400 -0.011 0.000 2.683 22 D HA 0.261 4.902 4.640 0.001 0.000 0.246 22 D C -0.944 175.469 176.300 0.187 0.000 1.238 22 D CA -0.580 53.467 54.000 0.078 0.000 0.759 22 D CB 0.823 41.684 40.800 0.102 0.000 1.349 22 D HN 0.376 nan 8.370 nan 0.000 0.426 23 K N 1.264 121.781 120.400 0.196 0.000 2.219 23 K HA 0.442 4.763 4.320 0.001 0.000 0.258 23 K C 0.207 177.018 176.600 0.352 0.000 1.008 23 K CA -0.532 55.886 56.287 0.218 0.000 0.928 23 K CB 0.736 33.290 32.500 0.090 0.000 0.983 23 K HN 0.373 nan 8.250 nan 0.000 0.484 24 I N 2.792 123.511 120.570 0.247 0.000 2.618 24 I HA -0.129 4.041 4.170 0.001 0.000 0.284 24 I C 1.254 177.430 176.117 0.097 0.000 1.146 24 I CA -0.252 61.041 61.300 -0.012 0.000 1.425 24 I CB 0.512 38.559 38.000 0.078 0.000 1.383 24 I HN 0.678 nan 8.210 nan 0.000 0.562 25 L N 6.145 127.345 121.223 -0.038 0.000 2.102 25 L HA 0.090 4.430 4.340 0.001 0.000 0.202 25 L C 0.971 177.919 176.870 0.131 0.000 1.076 25 L CA 1.311 56.197 54.840 0.076 0.000 0.761 25 L CB -0.030 42.053 42.059 0.040 0.000 0.921 25 L HN 0.750 nan 8.230 nan 0.000 0.444 26 S N -1.912 113.768 115.700 -0.033 0.000 2.548 26 S HA 0.487 4.957 4.470 0.001 0.000 0.286 26 S C -1.208 173.235 174.600 -0.261 0.000 1.098 26 S CA -0.579 57.545 58.200 -0.128 0.000 0.930 26 S CB 1.426 64.561 63.200 -0.107 0.000 1.070 26 S HN 0.210 nan 8.310 nan 0.000 0.480 27 Y N 1.257 121.196 120.300 -0.601 0.000 2.361 27 Y HA 0.637 5.187 4.550 0.001 0.000 0.337 27 Y C -1.017 174.683 175.900 -0.334 0.000 0.965 27 Y CA -0.180 57.603 58.100 -0.528 0.000 1.091 27 Y CB 2.063 40.018 38.460 -0.842 0.000 1.182 27 Y HN 0.854 nan 8.280 nan 0.000 0.450 28 T N 6.460 120.546 114.554 -0.778 0.000 2.848 28 T HA 0.321 4.672 4.350 0.001 0.000 0.285 28 T C -1.490 172.796 174.700 -0.691 0.000 0.995 28 T CA -0.800 60.968 62.100 -0.552 0.000 0.970 28 T CB 1.452 70.138 68.868 -0.303 0.000 0.976 28 T HN 0.692 nan 8.240 nan 0.000 0.441 29 E N 1.762 121.685 120.200 -0.460 0.000 2.256 29 E HA 0.567 4.918 4.350 0.001 0.000 0.268 29 E C -1.381 175.135 176.600 -0.139 0.000 0.877 29 E CA -0.587 55.632 56.400 -0.302 0.000 0.757 29 E CB 1.627 31.229 29.700 -0.163 0.000 1.183 29 E HN 0.532 nan 8.360 nan 0.000 0.418 30 S N 4.042 119.680 115.700 -0.103 0.000 2.521 30 S HA 0.391 4.862 4.470 0.001 0.000 0.295 30 S C 0.137 174.714 174.600 -0.039 0.000 1.098 30 S CA -0.663 57.499 58.200 -0.065 0.000 0.999 30 S CB 0.899 64.059 63.200 -0.066 0.000 1.034 30 S HN 0.658 nan 8.310 nan 0.000 0.483 31 M N 3.506 123.090 119.600 -0.026 0.000 2.405 31 M HA 0.592 5.072 4.480 0.001 0.000 0.292 31 M C 0.354 176.645 176.300 -0.015 0.000 1.111 31 M CA -0.585 54.705 55.300 -0.016 0.000 0.979 31 M CB 0.316 32.911 32.600 -0.008 0.000 1.426 31 M HN 0.470 nan 8.290 nan 0.000 0.509 32 A N 1.577 124.385 122.820 -0.020 0.000 2.425 32 A HA 0.615 4.936 4.320 0.001 0.000 0.249 32 A C 0.832 178.407 177.584 -0.015 0.000 1.084 32 A CA -0.052 51.974 52.037 -0.017 0.000 0.781 32 A CB -0.146 18.842 19.000 -0.021 0.000 1.019 32 A HN 0.609 nan 8.150 nan 0.000 0.490 33 G N 1.332 110.125 108.800 -0.012 0.000 2.202 33 G HA2 0.365 4.325 3.960 0.001 0.000 0.251 33 G HA3 0.365 4.325 3.960 0.001 0.000 0.251 33 G C 0.561 175.455 174.900 -0.010 0.000 1.219 33 G CA 0.259 45.353 45.100 -0.009 0.000 0.943 33 G HN 0.930 nan 8.290 nan 0.000 0.465 34 K N 0.685 121.080 120.400 -0.008 0.000 3.553 34 K HA -0.141 4.180 4.320 0.001 0.000 0.303 34 K C 0.803 177.398 176.600 -0.009 0.000 1.327 34 K CA 1.151 57.434 56.287 -0.007 0.000 0.983 34 K CB -0.891 31.605 32.500 -0.007 0.000 1.275 34 K HN 0.599 nan 8.250 nan 0.000 0.453 35 R N 1.161 121.654 120.500 -0.013 0.000 2.776 35 R HA 0.140 4.481 4.340 0.001 0.000 0.391 35 R C -0.705 175.582 176.300 -0.023 0.000 1.116 35 R CA -0.233 55.856 56.100 -0.018 0.000 1.056 35 R CB 0.425 30.710 30.300 -0.024 0.000 1.369 35 R HN 0.153 nan 8.270 nan 0.000 0.590 36 E N 2.436 122.626 120.200 -0.017 0.000 1.858 36 E HA 0.165 4.515 4.350 0.001 0.000 0.267 36 E C 0.582 177.169 176.600 -0.023 0.000 1.215 36 E CA 0.192 56.581 56.400 -0.020 0.000 0.952 36 E CB 0.234 29.927 29.700 -0.013 0.000 1.058 36 E HN 0.289 nan 8.360 nan 0.000 0.407 37 M N -1.206 118.372 119.600 -0.037 0.000 2.773 37 M HA 0.652 5.133 4.480 0.001 0.000 0.270 37 M C -1.451 174.798 176.300 -0.085 0.000 1.238 37 M CA -1.205 54.070 55.300 -0.042 0.000 0.832 37 M CB 1.542 34.123 32.600 -0.032 0.000 1.672 37 M HN -0.034 nan 8.290 nan 0.000 0.480 38 V N 1.643 121.503 119.914 -0.091 0.000 2.680 38 V HA 0.680 4.800 4.120 0.001 0.000 0.309 38 V C -0.866 175.137 176.094 -0.153 0.000 1.052 38 V CA -0.543 61.646 62.300 -0.185 0.000 0.908 38 V CB 2.244 33.978 31.823 -0.148 0.000 1.001 38 V HN 0.744 nan 8.190 nan 0.000 0.431 39 I N 5.311 125.739 120.570 -0.237 0.000 2.498 39 I HA 0.596 4.767 4.170 0.001 0.000 0.290 39 I C -0.574 175.425 176.117 -0.198 0.000 1.032 39 I CA -0.561 60.645 61.300 -0.156 0.000 1.073 39 I CB 1.953 39.866 38.000 -0.146 0.000 1.251 39 I HN 0.586 nan 8.210 nan 0.000 0.426 40 I N 2.140 122.649 120.570 -0.101 0.000 2.740 40 I HA 0.845 5.015 4.170 0.001 0.000 0.303 40 I C -0.309 175.695 176.117 -0.187 0.000 1.044 40 I CA -0.351 60.856 61.300 -0.155 0.000 1.064 40 I CB 2.348 40.276 38.000 -0.120 0.000 1.249 40 I HN 0.598 nan 8.210 nan 0.000 0.433 41 T N 0.518 114.883 114.554 -0.315 0.000 2.901 41 T HA 0.733 5.083 4.350 0.001 0.000 0.293 41 T C -0.952 173.449 174.700 -0.498 0.000 1.084 41 T CA -0.559 61.383 62.100 -0.263 0.000 1.008 41 T CB 1.782 70.569 68.868 -0.134 0.000 1.170 41 T HN 0.475 nan 8.240 nan 0.000 0.509 42 F N 0.397 120.386 119.950 0.066 0.000 2.593 42 F HA 0.512 5.039 4.527 0.001 0.000 0.320 42 F C 1.619 177.450 175.800 0.053 0.000 1.060 42 F CA -1.418 56.633 58.000 0.085 0.000 0.940 42 F CB 2.268 41.339 39.000 0.119 0.000 1.268 42 F HN 0.818 nan 8.300 nan 0.000 0.475 43 K N -1.057 119.493 120.400 0.250 0.000 2.360 43 K HA -0.111 4.209 4.320 0.001 0.000 0.201 43 K C 1.469 178.147 176.600 0.130 0.000 1.046 43 K CA 1.666 58.041 56.287 0.147 0.000 0.945 43 K CB -0.363 32.209 32.500 0.120 0.000 0.750 43 K HN 0.601 nan 8.250 nan 0.000 0.464 44 S N 0.084 115.884 115.700 0.168 0.000 2.442 44 S HA -0.007 4.463 4.470 0.001 0.000 0.236 44 S C 1.705 176.361 174.600 0.093 0.000 1.007 44 S CA 0.787 59.060 58.200 0.120 0.000 0.965 44 S CB -0.562 62.715 63.200 0.128 0.000 0.773 44 S HN 0.715 nan 8.310 nan 0.000 0.504 45 G N 0.310 109.166 108.800 0.094 0.000 2.195 45 G HA2 -0.187 3.774 3.960 0.001 0.000 0.224 45 G HA3 -0.187 3.774 3.960 0.001 0.000 0.224 45 G C -0.204 174.692 174.900 -0.006 0.000 0.990 45 G CA 0.037 45.160 45.100 0.038 0.000 0.639 45 G HN 0.541 nan 8.290 nan 0.000 0.514 46 E N 1.170 121.381 120.200 0.019 0.000 2.354 46 E HA 0.512 4.862 4.350 0.001 0.000 0.269 46 E C -0.239 176.194 176.600 -0.278 0.000 1.036 46 E CA 0.366 56.654 56.400 -0.186 0.000 0.876 46 E CB 1.234 30.820 29.700 -0.189 0.000 1.009 46 E HN 0.205 nan 8.360 nan 0.000 0.416 47 T N 2.654 116.840 114.554 -0.615 0.000 2.861 47 T HA 0.617 4.967 4.350 0.001 0.000 0.287 47 T C -0.766 173.439 174.700 -0.826 0.000 1.003 47 T CA -0.525 61.282 62.100 -0.489 0.000 0.977 47 T CB 0.412 69.118 68.868 -0.270 0.000 0.996 47 T HN 0.202 nan 8.240 nan 0.000 0.448 48 F N 1.466 121.402 119.950 -0.023 0.000 2.599 48 F HA 0.554 5.081 4.527 0.001 0.000 0.311 48 F C -0.002 175.789 175.800 -0.016 0.000 1.076 48 F CA -1.114 56.879 58.000 -0.011 0.000 0.937 48 F CB 2.091 41.107 39.000 0.027 0.000 1.282 48 F HN 0.496 nan 8.300 nan 0.000 0.460 49 Q N 0.243 120.164 119.800 0.202 0.000 2.399 49 Q HA 0.836 5.177 4.340 0.001 0.000 0.276 49 Q C -1.889 174.191 176.000 0.132 0.000 1.098 49 Q CA -1.160 54.709 55.803 0.110 0.000 0.827 49 Q CB 2.529 31.308 28.738 0.067 0.000 1.386 49 Q HN 0.426 nan 8.270 nan 0.000 0.443 50 V N 2.134 122.097 119.914 0.082 0.000 2.364 50 V HA 0.178 4.298 4.120 0.001 0.000 0.272 50 V C -0.016 176.121 176.094 0.073 0.000 1.036 50 V CA -0.488 61.865 62.300 0.089 0.000 0.880 50 V CB 0.852 32.708 31.823 0.056 0.000 0.991 50 V HN 0.775 nan 8.190 nan 0.000 0.460 51 E N 2.593 122.862 120.200 0.115 0.000 2.418 51 E HA 0.168 4.518 4.350 0.001 0.000 0.261 51 E C -0.345 176.299 176.600 0.073 0.000 1.070 51 E CA -0.383 56.082 56.400 0.108 0.000 0.931 51 E CB 1.015 30.817 29.700 0.171 0.000 0.954 51 E HN 0.478 nan 8.360 nan 0.000 0.439 52 V N 4.157 124.108 119.914 0.062 0.000 2.673 52 V HA 0.006 4.126 4.120 0.001 0.000 0.303 52 V C -1.999 174.148 176.094 0.088 0.000 1.046 52 V CA -1.073 61.252 62.300 0.041 0.000 1.126 52 V CB 0.174 32.013 31.823 0.027 0.000 0.934 52 V HN 0.607 nan 8.190 nan 0.000 0.487 53 P HA 0.332 nan 4.420 nan 0.000 0.265 53 P C 0.222 177.623 177.300 0.167 0.000 1.193 53 P CA 0.599 63.725 63.100 0.043 0.000 0.765 53 P CB 0.649 32.323 31.700 -0.043 0.000 0.823 54 G N 0.304 109.312 108.800 0.347 0.000 2.782 54 G HA2 0.351 4.312 3.960 0.001 0.000 0.304 54 G HA3 0.351 4.312 3.960 0.001 0.000 0.304 54 G C 0.607 175.537 174.900 0.050 0.000 1.315 54 G CA -0.239 44.930 45.100 0.114 0.000 0.791 54 G HN 0.315 nan 8.290 nan 0.000 0.519 55 S N -0.350 115.332 115.700 -0.029 0.000 2.515 55 S HA -0.125 4.346 4.470 0.001 0.000 0.231 55 S C 1.808 176.340 174.600 -0.113 0.000 0.987 55 S CA 1.532 59.703 58.200 -0.047 0.000 0.936 55 S CB -0.059 63.117 63.200 -0.040 0.000 0.766 55 S HN 0.701 nan 8.310 nan 0.000 0.528 56 Q N 1.195 120.851 119.800 -0.240 0.000 2.472 56 Q HA 0.002 4.343 4.340 0.001 0.000 0.208 56 Q C -0.534 175.203 176.000 -0.438 0.000 0.958 56 Q CA 0.782 56.361 55.803 -0.374 0.000 0.932 56 Q CB -0.688 27.739 28.738 -0.518 0.000 1.007 56 Q HN 0.770 nan 8.270 nan 0.000 0.508 57 H N 1.022 120.040 119.070 -0.087 0.000 2.469 57 H HA 0.493 5.049 4.556 0.001 0.000 0.342 57 H C 0.151 175.464 175.328 -0.024 0.000 1.115 57 H CA -0.930 55.083 56.048 -0.059 0.000 1.204 57 H CB 1.528 31.262 29.762 -0.047 0.000 1.492 57 H HN 0.220 nan 8.280 nan 0.000 0.499 58 I N -1.055 119.587 120.570 0.119 0.000 2.970 58 I HA 0.236 4.407 4.170 0.001 0.000 0.310 58 I C 0.384 176.544 176.117 0.071 0.000 1.010 58 I CA -0.729 60.617 61.300 0.077 0.000 1.228 58 I CB 1.063 39.103 38.000 0.067 0.000 1.433 58 I HN 0.458 nan 8.210 nan 0.000 0.573 59 D N 1.595 122.024 120.400 0.049 0.000 2.123 59 D HA -0.180 4.461 4.640 0.001 0.000 0.196 59 D C 2.314 178.634 176.300 0.034 0.000 0.992 59 D CA 2.118 56.139 54.000 0.036 0.000 0.833 59 D CB -0.181 40.636 40.800 0.027 0.000 0.954 59 D HN 0.790 nan 8.370 nan 0.000 0.455 60 S N 0.043 115.768 115.700 0.042 0.000 2.469 60 S HA -0.167 4.304 4.470 0.001 0.000 0.238 60 S C 1.727 176.352 174.600 0.042 0.000 0.998 60 S CA 0.728 58.953 58.200 0.042 0.000 0.957 60 S CB -0.320 62.910 63.200 0.050 0.000 0.764 60 S HN 0.326 nan 8.310 nan 0.000 0.514 61 Q N 0.373 120.202 119.800 0.049 0.000 2.389 61 Q HA 0.113 4.453 4.340 0.001 0.000 0.204 61 Q C 1.665 177.650 176.000 -0.024 0.000 0.944 61 Q CA 0.336 56.160 55.803 0.035 0.000 0.908 61 Q CB 0.046 28.831 28.738 0.079 0.000 1.002 61 Q HN 0.368 nan 8.270 nan 0.000 0.493 62 K N 1.376 121.764 120.400 -0.021 0.000 2.009 62 K HA -0.140 4.181 4.320 0.001 0.000 0.210 62 K C 1.746 178.326 176.600 -0.034 0.000 1.049 62 K CA 1.363 57.624 56.287 -0.044 0.000 0.929 62 K CB -0.223 32.265 32.500 -0.020 0.000 0.714 62 K HN 0.163 nan 8.250 nan 0.000 0.440 63 K N 0.502 120.894 120.400 -0.012 0.000 2.148 63 K HA -0.015 4.305 4.320 0.001 0.000 0.204 63 K C 2.170 178.767 176.600 -0.005 0.000 1.050 63 K CA 1.031 57.315 56.287 -0.006 0.000 0.942 63 K CB -0.104 32.398 32.500 0.003 0.000 0.724 63 K HN 0.140 nan 8.250 nan 0.000 0.446 64 A N 1.403 124.221 122.820 -0.003 0.000 1.930 64 A HA -0.109 4.212 4.320 0.001 0.000 0.217 64 A C 2.073 179.654 177.584 -0.005 0.000 1.175 64 A CA 1.064 53.105 52.037 0.005 0.000 0.627 64 A CB -0.455 18.558 19.000 0.022 0.000 0.815 64 A HN 0.140 nan 8.150 nan 0.000 0.443 65 I N -0.203 120.344 120.570 -0.038 0.000 2.179 65 I HA -0.236 3.935 4.170 0.001 0.000 0.242 65 I C 2.445 178.546 176.117 -0.027 0.000 1.088 65 I CA 1.345 62.609 61.300 -0.060 0.000 1.357 65 I CB -0.329 37.573 38.000 -0.163 0.000 1.051 65 I HN 0.260 nan 8.210 nan 0.000 0.409 66 E N 0.526 120.712 120.200 -0.024 0.000 2.077 66 E HA -0.252 4.098 4.350 0.001 0.000 0.193 66 E C 2.129 178.735 176.600 0.010 0.000 0.989 66 E CA 1.060 57.457 56.400 -0.005 0.000 0.800 66 E CB -0.478 29.218 29.700 -0.006 0.000 0.746 66 E HN 0.435 nan 8.360 nan 0.000 0.452 67 R N 0.183 120.688 120.500 0.008 0.000 2.083 67 R HA -0.156 4.184 4.340 0.001 0.000 0.237 67 R C 2.328 178.641 176.300 0.023 0.000 1.137 67 R CA 1.808 57.917 56.100 0.015 0.000 0.951 67 R CB -0.226 30.081 30.300 0.012 0.000 0.851 67 R HN 0.083 nan 8.270 nan 0.000 0.434 68 M N 1.302 120.917 119.600 0.024 0.000 2.108 68 M HA -0.147 4.333 4.480 0.001 0.000 0.261 68 M C 1.665 177.998 176.300 0.055 0.000 1.066 68 M CA 1.859 57.180 55.300 0.035 0.000 1.107 68 M CB -0.067 32.554 32.600 0.035 0.000 1.356 68 M HN 0.038 nan 8.290 nan 0.000 0.406 69 K N -0.233 120.201 120.400 0.057 0.000 2.057 69 K HA -0.160 4.161 4.320 0.001 0.000 0.207 69 K C 1.653 178.315 176.600 0.103 0.000 1.049 69 K CA 1.536 57.878 56.287 0.093 0.000 0.931 69 K CB -0.408 32.136 32.500 0.074 0.000 0.714 69 K HN 0.364 nan 8.250 nan 0.000 0.440 70 D N 0.242 120.679 120.400 0.061 0.000 2.104 70 D HA -0.140 4.500 4.640 0.001 0.000 0.194 70 D C 1.884 178.204 176.300 0.033 0.000 0.994 70 D CA 1.439 55.463 54.000 0.039 0.000 0.830 70 D CB -0.476 40.338 40.800 0.024 0.000 0.959 70 D HN 0.131 nan 8.370 nan 0.000 0.452 71 T N 0.936 115.514 114.554 0.040 0.000 2.777 71 T HA -0.049 4.302 4.350 0.001 0.000 0.266 71 T C 2.205 176.938 174.700 0.054 0.000 1.040 71 T CA 0.522 62.644 62.100 0.037 0.000 1.141 71 T CB -0.260 68.628 68.868 0.033 0.000 0.868 71 T HN 0.115 nan 8.240 nan 0.000 0.444 72 L N 0.516 121.794 121.223 0.091 0.000 2.046 72 L HA -0.086 4.254 4.340 0.001 0.000 0.208 72 L C 2.838 179.768 176.870 0.099 0.000 1.077 72 L CA 1.376 56.300 54.840 0.140 0.000 0.747 72 L CB -0.519 41.663 42.059 0.205 0.000 0.896 72 L HN 0.176 nan 8.230 nan 0.000 0.432 73 R N 0.473 120.970 120.500 -0.005 0.000 2.070 73 R HA -0.207 4.134 4.340 0.001 0.000 0.233 73 R C 2.332 178.540 176.300 -0.153 0.000 1.137 73 R CA 1.773 57.665 56.100 -0.346 0.000 0.945 73 R CB -0.298 29.802 30.300 -0.334 0.000 0.845 73 R HN 0.187 nan 8.270 nan 0.000 0.430 74 I N 0.948 121.479 120.570 -0.065 0.000 2.394 74 I HA -0.182 3.988 4.170 0.001 0.000 0.251 74 I C 1.637 177.740 176.117 -0.023 0.000 1.136 74 I CA 1.694 62.969 61.300 -0.042 0.000 1.425 74 I CB -0.228 37.757 38.000 -0.026 0.000 1.079 74 I HN 0.194 nan 8.210 nan 0.000 0.425 75 T N -0.361 114.199 114.554 0.011 0.000 2.746 75 T HA -0.238 4.113 4.350 0.001 0.000 0.267 75 T C 1.720 176.438 174.700 0.029 0.000 1.039 75 T CA 1.938 64.057 62.100 0.031 0.000 1.142 75 T CB -0.578 68.331 68.868 0.070 0.000 0.866 75 T HN 0.498 nan 8.240 nan 0.000 0.444 76 Y N 1.836 122.099 120.300 -0.061 0.000 2.114 76 Y HA -0.078 4.472 4.550 0.001 0.000 0.284 76 Y C 1.980 177.833 175.900 -0.079 0.000 1.143 76 Y CA 1.202 59.260 58.100 -0.071 0.000 1.135 76 Y CB -0.567 37.819 38.460 -0.122 0.000 0.980 76 Y HN 0.111 nan 8.280 nan 0.000 0.499 77 L N -0.287 120.829 121.223 -0.178 0.000 2.131 77 L HA -0.170 4.171 4.340 0.001 0.000 0.210 77 L C 2.208 178.954 176.870 -0.207 0.000 1.092 77 L CA 1.844 56.553 54.840 -0.217 0.000 0.759 77 L CB -0.811 41.199 42.059 -0.082 0.000 0.903 77 L HN 0.422 nan 8.230 nan 0.000 0.435 78 T N -4.683 109.783 114.554 -0.148 0.000 3.107 78 T HA 0.080 4.431 4.350 0.001 0.000 0.249 78 T C 0.634 175.268 174.700 -0.110 0.000 1.096 78 T CA -0.194 61.843 62.100 -0.105 0.000 1.012 78 T CB 0.009 68.841 68.868 -0.059 0.000 0.977 78 T HN 0.362 nan 8.240 nan 0.000 0.527 79 E N 0.813 120.915 120.200 -0.164 0.000 2.586 79 E HA -0.146 4.205 4.350 0.001 0.000 0.259 79 E C -0.758 175.814 176.600 -0.046 0.000 1.107 79 E CA 0.411 56.735 56.400 -0.128 0.000 0.754 79 E CB -2.300 27.329 29.700 -0.119 0.000 1.335 79 E HN 0.509 nan 8.360 nan 0.000 0.411 80 T N 1.181 115.720 114.554 -0.026 0.000 2.870 80 T HA 0.102 4.452 4.350 0.001 0.000 0.300 80 T C 0.417 175.141 174.700 0.041 0.000 0.989 80 T CA -0.147 61.956 62.100 0.006 0.000 1.139 80 T CB 0.986 69.859 68.868 0.007 0.000 0.920 80 T HN 0.117 nan 8.240 nan 0.000 0.537 81 K N 4.218 124.640 120.400 0.037 0.000 2.383 81 K HA 0.215 4.535 4.320 0.001 0.000 0.286 81 K C -0.172 176.458 176.600 0.050 0.000 1.051 81 K CA -0.280 56.038 56.287 0.052 0.000 0.974 81 K CB 0.224 32.742 32.500 0.028 0.000 0.968 81 K HN 0.548 nan 8.250 nan 0.000 0.475 82 I N 4.090 124.707 120.570 0.077 0.000 2.474 82 I HA -0.057 4.114 4.170 0.001 0.000 0.287 82 I C 1.125 177.228 176.117 -0.023 0.000 1.048 82 I CA -0.207 61.118 61.300 0.040 0.000 1.383 82 I CB 1.220 39.274 38.000 0.090 0.000 1.412 82 I HN 0.813 nan 8.210 nan 0.000 0.531 83 D N 5.382 125.763 120.400 -0.032 0.000 2.178 83 D HA 0.053 4.694 4.640 0.001 0.000 0.217 83 D C 0.218 176.472 176.300 -0.076 0.000 0.992 83 D CA 1.493 55.465 54.000 -0.047 0.000 0.895 83 D CB 0.458 41.238 40.800 -0.033 0.000 1.031 83 D HN 0.391 nan 8.370 nan 0.000 0.453 84 K N -0.565 119.789 120.400 -0.076 0.000 2.395 84 K HA 0.602 4.923 4.320 0.001 0.000 0.247 84 K C -1.010 175.516 176.600 -0.124 0.000 0.973 84 K CA -0.712 55.519 56.287 -0.093 0.000 0.828 84 K CB 2.652 35.109 32.500 -0.072 0.000 1.272 84 K HN 0.027 nan 8.250 nan 0.000 0.439 85 L N 1.242 122.370 121.223 -0.158 0.000 2.362 85 L HA 0.450 4.790 4.340 0.001 0.000 0.275 85 L C -0.824 175.949 176.870 -0.162 0.000 0.998 85 L CA -1.035 53.675 54.840 -0.217 0.000 0.820 85 L CB 1.933 43.722 42.059 -0.451 0.000 1.270 85 L HN 0.683 nan 8.230 nan 0.000 0.415 86 c N 5.178 123.667 118.600 -0.186 0.000 2.285 86 c HA 0.737 5.307 4.570 0.001 0.000 0.335 86 c C 0.120 174.037 174.090 -0.288 0.000 1.267 86 c CA -0.441 55.763 56.329 -0.209 0.000 1.762 86 c CB -0.058 42.304 42.510 -0.245 0.000 2.365 86 c HN 0.595 nan 8.230 nan 0.000 0.527 87 V N 4.794 124.588 119.914 -0.199 0.000 2.823 87 V HA 0.681 4.801 4.120 0.001 0.000 0.312 87 V C -0.766 175.255 176.094 -0.122 0.000 1.072 87 V CA -0.895 61.328 62.300 -0.128 0.000 0.937 87 V CB 1.635 33.524 31.823 0.110 0.000 1.013 87 V HN 0.914 nan 8.190 nan 0.000 0.430 88 W N 3.760 125.108 121.300 0.081 0.000 2.345 88 W HA 0.308 4.968 4.660 0.001 0.000 0.308 88 W C 0.602 177.189 176.519 0.114 0.000 1.273 88 W CA -0.075 57.318 57.345 0.079 0.000 1.243 88 W CB 1.141 30.628 29.460 0.045 0.000 1.260 88 W HN 1.024 nan 8.180 nan 0.000 0.509 89 N N 1.169 120.055 118.700 0.310 0.000 2.322 89 N HA -0.156 4.585 4.740 0.001 0.000 0.194 89 N C 0.464 176.085 175.510 0.185 0.000 1.126 89 N CA 0.149 53.343 53.050 0.241 0.000 0.845 89 N CB -0.447 38.166 38.487 0.211 0.000 0.976 89 N HN 0.261 nan 8.380 nan 0.000 0.475 90 N N 0.296 119.111 118.700 0.192 0.000 2.313 90 N HA 0.024 4.764 4.740 0.001 0.000 0.207 90 N C -0.588 174.973 175.510 0.085 0.000 1.141 90 N CA 0.061 53.181 53.050 0.117 0.000 0.830 90 N CB 0.251 38.794 38.487 0.092 0.000 1.008 90 N HN -0.000 nan 8.380 nan 0.000 0.481 91 K N -0.119 120.349 120.400 0.113 0.000 2.435 91 K HA 0.439 4.759 4.320 0.001 0.000 0.251 91 K C -0.966 175.680 176.600 0.077 0.000 0.954 91 K CA -0.397 55.939 56.287 0.082 0.000 0.820 91 K CB 2.021 34.579 32.500 0.097 0.000 1.292 91 K HN -0.067 nan 8.250 nan 0.000 0.436 92 T N 2.993 117.572 114.554 0.042 0.000 2.840 92 T HA 0.407 4.757 4.350 0.001 0.000 0.287 92 T C -2.354 172.348 174.700 0.004 0.000 0.991 92 T CA -1.354 60.756 62.100 0.018 0.000 0.964 92 T CB 1.490 70.361 68.868 0.005 0.000 0.954 92 T HN 0.261 nan 8.240 nan 0.000 0.438 93 P HA 0.140 nan 4.420 nan 0.000 0.270 93 P C 0.147 177.474 177.300 0.045 0.000 1.227 93 P CA -0.456 62.622 63.100 -0.036 0.000 0.788 93 P CB 0.376 32.030 31.700 -0.077 0.000 0.926 94 N N -0.375 118.360 118.700 0.058 0.000 2.353 94 N HA 0.077 4.818 4.740 0.001 0.000 0.248 94 N C -0.020 175.682 175.510 0.319 0.000 1.240 94 N CA 0.318 53.502 53.050 0.225 0.000 0.862 94 N CB 0.188 38.861 38.487 0.311 0.000 1.086 94 N HN 0.310 nan 8.380 nan 0.000 0.453 95 S N 2.444 118.346 115.700 0.336 0.000 2.437 95 S HA 0.347 4.818 4.470 0.001 0.000 0.305 95 S C -0.154 174.653 174.600 0.345 0.000 1.109 95 S CA -0.865 57.550 58.200 0.359 0.000 1.099 95 S CB 0.329 63.769 63.200 0.401 0.000 1.004 95 S HN 0.331 nan 8.310 nan 0.000 0.475 96 I N 4.886 125.593 120.570 0.227 0.000 2.517 96 I HA 0.184 4.355 4.170 0.001 0.000 0.285 96 I C 1.206 177.335 176.117 0.019 0.000 1.106 96 I CA -0.168 61.163 61.300 0.052 0.000 1.402 96 I CB 1.004 39.019 38.000 0.025 0.000 1.399 96 I HN 0.869 nan 8.210 nan 0.000 0.535 97 A N 5.479 128.099 122.820 -0.334 0.000 1.993 97 A HA 0.696 5.017 4.320 0.001 0.000 0.207 97 A C 0.851 178.256 177.584 -0.299 0.000 1.224 97 A CA 0.743 52.432 52.037 -0.580 0.000 0.749 97 A CB 0.274 18.409 19.000 -1.443 0.000 0.884 97 A HN 0.746 nan 8.150 nan 0.000 0.467 98 A N -1.093 121.576 122.820 -0.252 0.000 2.606 98 A HA 0.699 5.019 4.320 0.001 0.000 0.293 98 A C -1.302 176.206 177.584 -0.126 0.000 1.082 98 A CA -0.274 51.670 52.037 -0.154 0.000 0.685 98 A CB 0.768 19.677 19.000 -0.151 0.000 1.284 98 A HN 0.667 nan 8.150 nan 0.000 0.408 99 I N 0.895 121.417 120.570 -0.079 0.000 2.686 99 I HA 0.706 4.877 4.170 0.001 0.000 0.295 99 I C -0.295 175.795 176.117 -0.045 0.000 1.114 99 I CA -0.275 60.988 61.300 -0.063 0.000 1.038 99 I CB 2.268 40.251 38.000 -0.028 0.000 1.238 99 I HN 0.940 nan 8.210 nan 0.000 0.420 100 S N 6.705 122.378 115.700 -0.044 0.000 2.568 100 S HA 0.846 5.317 4.470 0.001 0.000 0.293 100 S C -0.907 173.681 174.600 -0.020 0.000 1.089 100 S CA -0.844 57.338 58.200 -0.030 0.000 0.945 100 S CB 2.118 65.297 63.200 -0.035 0.000 1.077 100 S HN 0.618 nan 8.310 nan 0.000 0.485 101 M N 1.923 121.516 119.600 -0.011 0.000 2.378 101 M HA 0.503 4.983 4.480 0.001 0.000 0.289 101 M C -1.087 175.209 176.300 -0.006 0.000 1.136 101 M CA -0.469 54.828 55.300 -0.004 0.000 0.917 101 M CB 2.800 35.403 32.600 0.006 0.000 1.669 101 M HN 0.919 nan 8.290 nan 0.000 0.461 102 K N 0.803 121.199 120.400 -0.006 0.000 2.395 102 K HA 0.770 5.091 4.320 0.001 0.000 0.247 102 K C -1.310 175.288 176.600 -0.004 0.000 0.973 102 K CA -0.940 55.343 56.287 -0.007 0.000 0.828 102 K CB 2.260 34.754 32.500 -0.010 0.000 1.272 102 K HN 0.542 nan 8.250 nan 0.000 0.439 103 N N 0.000 118.697 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 0.001 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 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