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 1ct1_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LARKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.699 174.700 -0.002 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 P HA 0.256 nan 4.420 nan 0.000 0.266 2 P C -0.016 177.284 177.300 0.000 0.000 1.195 2 P CA -0.029 63.071 63.100 0.000 0.000 0.768 2 P CB 1.101 32.807 31.700 0.009 0.000 0.838 3 Q N 1.190 120.987 119.800 -0.004 0.000 2.396 3 Q HA 0.067 4.407 4.340 -0.000 0.000 0.209 3 Q C 0.421 176.418 176.000 -0.006 0.000 0.906 3 Q CA 0.339 56.140 55.803 -0.005 0.000 0.927 3 Q CB 0.260 28.994 28.738 -0.006 0.000 1.069 3 Q HN 0.648 nan 8.270 nan 0.000 0.523 4 N N -2.107 116.588 118.700 -0.008 0.000 2.934 4 N HA 0.071 4.811 4.740 -0.000 0.000 0.253 4 N C 0.242 175.743 175.510 -0.015 0.000 1.466 4 N CA -0.411 52.632 53.050 -0.012 0.000 0.858 4 N CB 0.153 38.631 38.487 -0.015 0.000 1.459 4 N HN 0.018 nan 8.380 nan 0.000 0.532 5 I N 0.646 121.202 120.570 -0.022 0.000 2.264 5 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 5 I C 1.710 177.808 176.117 -0.033 0.000 1.111 5 I CA 1.696 62.977 61.300 -0.032 0.000 1.382 5 I CB -0.064 37.910 38.000 -0.044 0.000 1.060 5 I HN 0.619 nan 8.210 nan 0.000 0.418 6 T N 0.517 115.053 114.554 -0.030 0.000 2.674 6 T HA -0.187 4.162 4.350 -0.000 0.000 0.265 6 T C 1.464 176.151 174.700 -0.023 0.000 1.039 6 T CA 1.780 63.862 62.100 -0.031 0.000 1.150 6 T CB -0.333 68.517 68.868 -0.029 0.000 0.864 6 T HN 0.392 nan 8.240 nan 0.000 0.427 7 D N 0.770 121.160 120.400 -0.018 0.000 2.219 7 D HA 0.016 4.656 4.640 -0.000 0.000 0.205 7 D C 2.022 178.318 176.300 -0.006 0.000 0.970 7 D CA 0.374 54.365 54.000 -0.016 0.000 0.851 7 D CB -0.319 40.471 40.800 -0.016 0.000 0.943 7 D HN 0.260 nan 8.370 nan 0.000 0.488 8 L N -0.066 121.161 121.223 0.007 0.000 2.072 8 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 8 L C 2.462 179.384 176.870 0.086 0.000 1.079 8 L CA 1.038 55.905 54.840 0.045 0.000 0.752 8 L CB -0.139 41.940 42.059 0.034 0.000 0.906 8 L HN 0.073 nan 8.230 nan 0.000 0.436 9 c N -0.078 118.537 118.600 0.025 0.000 2.429 9 c HA -0.104 4.466 4.570 -0.000 0.000 0.277 9 c C 2.984 177.104 174.090 0.050 0.000 1.262 9 c CA 0.843 57.179 56.329 0.010 0.000 1.733 9 c CB -0.972 41.504 42.510 -0.056 0.000 2.010 9 c HN 0.665 nan 8.230 nan 0.000 0.483 10 A N -0.333 122.492 122.820 0.008 0.000 2.225 10 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 10 A C 1.873 179.423 177.584 -0.057 0.000 1.164 10 A CA 1.362 53.389 52.037 -0.017 0.000 0.710 10 A CB -0.592 18.391 19.000 -0.029 0.000 0.780 10 A HN 0.816 nan 8.150 nan 0.000 0.473 11 E N -1.808 118.350 120.200 -0.070 0.000 2.481 11 E HA 0.026 4.375 4.350 -0.000 0.000 0.195 11 E C -0.630 175.652 176.600 -0.529 0.000 1.047 11 E CA 0.196 56.421 56.400 -0.293 0.000 0.867 11 E CB 0.061 29.533 29.700 -0.379 0.000 0.858 11 E HN 0.785 nan 8.360 nan 0.000 0.513 12 Y N -0.962 119.284 120.300 -0.091 0.000 2.630 12 Y HA 0.339 4.889 4.550 -0.000 0.000 0.337 12 Y C 0.038 175.886 175.900 -0.087 0.000 1.051 12 Y CA -1.033 57.033 58.100 -0.056 0.000 1.121 12 Y CB 0.939 39.476 38.460 0.129 0.000 1.299 12 Y HN -0.135 nan 8.280 nan 0.000 0.498 13 H N 0.877 120.136 119.070 0.315 0.000 2.481 13 H HA 0.264 4.820 4.556 -0.000 0.000 0.339 13 H C -0.349 175.137 175.328 0.264 0.000 1.131 13 H CA -0.274 55.902 56.048 0.213 0.000 1.301 13 H CB 0.539 30.393 29.762 0.154 0.000 1.476 13 H HN 0.572 nan 8.280 nan 0.000 0.529 14 N N 0.683 119.575 118.700 0.321 0.000 2.780 14 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 14 N C -0.633 175.009 175.510 0.220 0.000 1.102 14 N CA 1.192 54.388 53.050 0.244 0.000 0.697 14 N CB -1.593 37.050 38.487 0.260 0.000 1.028 14 N HN 0.757 nan 8.380 nan 0.000 0.554 15 T N -1.999 112.631 114.554 0.126 0.000 2.950 15 T HA 0.725 5.075 4.350 -0.000 0.000 0.288 15 T C -0.043 174.640 174.700 -0.030 0.000 1.035 15 T CA -0.776 61.318 62.100 -0.010 0.000 1.028 15 T CB 2.941 71.750 68.868 -0.099 0.000 1.109 15 T HN 0.332 nan 8.240 nan 0.000 0.514 16 Q N 0.557 120.316 119.800 -0.068 0.000 2.438 16 Q HA 0.521 4.860 4.340 -0.000 0.000 0.272 16 Q C -1.773 174.174 176.000 -0.090 0.000 0.994 16 Q CA -1.137 54.613 55.803 -0.087 0.000 0.887 16 Q CB 1.344 30.012 28.738 -0.117 0.000 1.432 16 Q HN 0.553 nan 8.270 nan 0.000 0.392 17 I N 2.600 123.094 120.570 -0.126 0.000 2.396 17 I HA 0.332 4.501 4.170 -0.000 0.000 0.292 17 I C -0.551 175.456 176.117 -0.182 0.000 0.999 17 I CA -0.346 60.893 61.300 -0.100 0.000 1.310 17 I CB 0.714 38.664 38.000 -0.083 0.000 1.404 17 I HN 0.726 nan 8.210 nan 0.000 0.496 18 H N 2.892 121.933 119.070 -0.048 0.000 2.505 18 H HA 0.370 4.926 4.556 -0.000 0.000 0.338 18 H C -0.377 174.885 175.328 -0.109 0.000 1.057 18 H CA -0.311 55.716 56.048 -0.036 0.000 1.202 18 H CB 1.486 31.258 29.762 0.017 0.000 1.466 18 H HN 0.409 nan 8.280 nan 0.000 0.499 19 T N 5.557 120.114 114.554 0.005 0.000 2.738 19 T HA 0.124 4.474 4.350 -0.000 0.000 0.298 19 T C 0.759 175.411 174.700 -0.081 0.000 0.962 19 T CA -0.576 61.496 62.100 -0.048 0.000 0.972 19 T CB 0.625 69.470 68.868 -0.037 0.000 0.928 19 T HN 0.303 nan 8.240 nan 0.000 0.474 20 L N 2.805 123.933 121.223 -0.158 0.000 2.349 20 L HA 0.306 4.646 4.340 -0.000 0.000 0.200 20 L C 1.094 177.900 176.870 -0.108 0.000 1.064 20 L CA 0.732 55.435 54.840 -0.229 0.000 0.821 20 L CB -1.597 40.116 42.059 -0.576 0.000 1.027 20 L HN 0.727 nan 8.230 nan 0.000 0.476 21 N N 1.069 119.729 118.700 -0.067 0.000 2.714 21 N HA -0.216 4.524 4.740 -0.000 0.000 0.253 21 N C -0.677 174.849 175.510 0.027 0.000 1.024 21 N CA 0.719 53.762 53.050 -0.012 0.000 0.726 21 N CB -0.592 37.889 38.487 -0.010 0.000 0.908 21 N HN 0.397 nan 8.380 nan 0.000 0.542 22 D N -0.728 119.713 120.400 0.068 0.000 2.648 22 D HA 0.237 4.877 4.640 -0.000 0.000 0.244 22 D C -1.004 175.473 176.300 0.295 0.000 1.244 22 D CA -0.795 53.303 54.000 0.163 0.000 0.772 22 D CB 1.074 41.987 40.800 0.189 0.000 1.379 22 D HN 0.201 nan 8.370 nan 0.000 0.428 23 K N 1.037 121.595 120.400 0.263 0.000 2.117 23 K HA 0.525 4.845 4.320 -0.000 0.000 0.240 23 K C 0.093 176.837 176.600 0.240 0.000 1.031 23 K CA -0.664 55.757 56.287 0.223 0.000 0.909 23 K CB 0.779 33.333 32.500 0.090 0.000 1.097 23 K HN 0.397 nan 8.250 nan 0.000 0.492 24 I N 1.457 122.051 120.570 0.040 0.000 2.575 24 I HA 0.006 4.176 4.170 -0.000 0.000 0.285 24 I C 0.733 176.868 176.117 0.030 0.000 1.085 24 I CA -0.287 60.863 61.300 -0.249 0.000 1.403 24 I CB 0.386 38.350 38.000 -0.060 0.000 1.409 24 I HN 0.670 nan 8.210 nan 0.000 0.557 25 F N 4.236 124.086 119.950 -0.166 0.000 2.317 25 F HA 0.050 4.577 4.527 -0.000 0.000 0.290 25 F C 1.133 177.008 175.800 0.126 0.000 1.075 25 F CA 0.397 58.416 58.000 0.031 0.000 1.380 25 F CB 0.405 39.413 39.000 0.012 0.000 1.093 25 F HN 0.538 nan 8.300 nan 0.000 0.524 26 S N -1.350 114.355 115.700 0.008 0.000 2.541 26 S HA 0.420 4.890 4.470 -0.000 0.000 0.271 26 S C -1.638 172.786 174.600 -0.292 0.000 1.133 26 S CA -0.608 57.480 58.200 -0.187 0.000 0.876 26 S CB 1.707 64.876 63.200 -0.053 0.000 1.105 26 S HN 0.202 nan 8.310 nan 0.000 0.470 27 Y N 1.083 120.970 120.300 -0.688 0.000 2.391 27 Y HA 0.675 5.225 4.550 -0.000 0.000 0.341 27 Y C -0.941 174.757 175.900 -0.337 0.000 0.965 27 Y CA -0.126 57.637 58.100 -0.561 0.000 1.067 27 Y CB 2.200 40.142 38.460 -0.863 0.000 1.199 27 Y HN 0.885 nan 8.280 nan 0.000 0.450 28 T N 6.207 120.240 114.554 -0.868 0.000 2.886 28 T HA 0.336 4.685 4.350 -0.000 0.000 0.292 28 T C -1.550 172.700 174.700 -0.750 0.000 1.012 28 T CA -0.818 60.918 62.100 -0.607 0.000 0.982 28 T CB 1.541 70.219 68.868 -0.317 0.000 1.018 28 T HN 0.674 nan 8.240 nan 0.000 0.451 29 E N 1.424 121.354 120.200 -0.451 0.000 2.256 29 E HA 0.560 4.910 4.350 -0.000 0.000 0.268 29 E C -1.390 175.136 176.600 -0.123 0.000 0.877 29 E CA -0.550 55.688 56.400 -0.270 0.000 0.757 29 E CB 1.606 31.250 29.700 -0.093 0.000 1.183 29 E HN 0.526 nan 8.360 nan 0.000 0.418 30 S N 4.518 120.166 115.700 -0.087 0.000 2.502 30 S HA 0.297 4.767 4.470 -0.000 0.000 0.304 30 S C 0.208 174.793 174.600 -0.026 0.000 1.097 30 S CA -0.786 57.383 58.200 -0.052 0.000 1.045 30 S CB 1.019 64.186 63.200 -0.054 0.000 1.019 30 S HN 0.639 nan 8.310 nan 0.000 0.481 31 L N 3.900 125.114 121.223 -0.016 0.000 2.640 31 L HA 0.638 4.978 4.340 -0.000 0.000 0.230 31 L C 0.631 177.497 176.870 -0.007 0.000 1.123 31 L CA -0.280 54.557 54.840 -0.006 0.000 0.900 31 L CB -0.447 41.611 42.059 -0.001 0.000 1.146 31 L HN 0.674 nan 8.230 nan 0.000 0.484 32 A N 1.676 124.489 122.820 -0.011 0.000 2.498 32 A HA 0.113 4.433 4.320 -0.000 0.000 0.239 32 A C 0.451 178.031 177.584 -0.006 0.000 1.068 32 A CA -0.255 51.777 52.037 -0.009 0.000 0.766 32 A CB 0.061 19.054 19.000 -0.013 0.000 1.003 32 A HN 0.542 nan 8.150 nan 0.000 0.497 33 R N 1.624 122.122 120.500 -0.004 0.000 2.502 33 R HA 0.023 4.363 4.340 -0.000 0.000 0.292 33 R C -0.049 176.250 176.300 -0.002 0.000 0.998 33 R CA 0.483 56.582 56.100 -0.002 0.000 1.056 33 R CB 0.055 30.354 30.300 -0.002 0.000 0.939 33 R HN 0.811 nan 8.270 nan 0.000 0.411 34 K N 2.100 122.501 120.400 0.001 0.000 3.553 34 K HA -0.183 4.137 4.320 -0.000 0.000 0.303 34 K C -0.042 176.558 176.600 0.001 0.000 1.327 34 K CA 1.277 57.565 56.287 0.002 0.000 0.983 34 K CB -0.804 31.696 32.500 -0.001 0.000 1.275 34 K HN 0.597 nan 8.250 nan 0.000 0.453 35 R N 1.229 121.727 120.500 -0.002 0.000 2.734 35 R HA 0.165 4.505 4.340 -0.000 0.000 0.395 35 R C -1.101 175.193 176.300 -0.009 0.000 1.096 35 R CA -0.142 55.955 56.100 -0.006 0.000 1.071 35 R CB 0.525 30.817 30.300 -0.013 0.000 1.348 35 R HN 0.077 nan 8.270 nan 0.000 0.600 36 E N 1.818 122.017 120.200 -0.001 0.000 1.941 36 E HA 0.299 4.649 4.350 -0.000 0.000 0.275 36 E C 0.167 176.767 176.600 -0.000 0.000 1.113 36 E CA 0.099 56.498 56.400 -0.001 0.000 0.878 36 E CB 0.443 30.146 29.700 0.005 0.000 1.070 36 E HN 0.305 nan 8.360 nan 0.000 0.399 37 M N -0.284 119.308 119.600 -0.014 0.000 3.084 37 M HA 0.843 5.323 4.480 -0.000 0.000 0.273 37 M C -1.612 174.656 176.300 -0.054 0.000 1.242 37 M CA -1.268 54.023 55.300 -0.014 0.000 0.819 37 M CB 1.562 34.158 32.600 -0.007 0.000 1.625 37 M HN 0.195 nan 8.290 nan 0.000 0.493 38 A N 1.114 123.899 122.820 -0.059 0.000 2.401 38 A HA 0.963 5.283 4.320 -0.000 0.000 0.310 38 A C -1.321 176.181 177.584 -0.136 0.000 1.075 38 A CA -0.784 51.156 52.037 -0.162 0.000 0.746 38 A CB 1.535 20.477 19.000 -0.096 0.000 1.277 38 A HN 0.807 nan 8.150 nan 0.000 0.425 39 I N 1.487 121.911 120.570 -0.242 0.000 2.686 39 I HA 0.582 4.751 4.170 -0.000 0.000 0.295 39 I C -0.889 175.140 176.117 -0.145 0.000 1.114 39 I CA -0.683 60.540 61.300 -0.128 0.000 1.038 39 I CB 2.237 40.170 38.000 -0.112 0.000 1.238 39 I HN 0.740 nan 8.210 nan 0.000 0.420 40 I N 1.437 122.005 120.570 -0.003 0.000 2.802 40 I HA 0.811 4.981 4.170 -0.000 0.000 0.298 40 I C -0.430 175.737 176.117 0.084 0.000 1.176 40 I CA -0.355 60.947 61.300 0.004 0.000 1.025 40 I CB 2.424 40.444 38.000 0.034 0.000 1.243 40 I HN 0.609 nan 8.210 nan 0.000 0.424 41 T N 0.492 115.055 114.554 0.014 0.000 2.907 41 T HA 0.760 5.110 4.350 -0.000 0.000 0.290 41 T C -0.893 173.790 174.700 -0.029 0.000 1.066 41 T CA -0.553 61.617 62.100 0.116 0.000 1.012 41 T CB 1.779 70.723 68.868 0.127 0.000 1.184 41 T HN 0.469 nan 8.240 nan 0.000 0.522 42 F N -0.069 120.013 119.950 0.219 0.000 2.618 42 F HA 0.603 5.130 4.527 -0.000 0.000 0.332 42 F C 1.761 177.571 175.800 0.016 0.000 1.061 42 F CA -1.336 56.787 58.000 0.206 0.000 0.974 42 F CB 1.913 41.022 39.000 0.181 0.000 1.310 42 F HN 0.631 nan 8.300 nan 0.000 0.491 43 K N 0.653 121.136 120.400 0.139 0.000 2.074 43 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 43 K C 1.567 178.081 176.600 -0.145 0.000 1.048 43 K CA 2.005 58.163 56.287 -0.215 0.000 0.926 43 K CB -0.278 32.195 32.500 -0.046 0.000 0.713 43 K HN 0.717 nan 8.250 nan 0.000 0.444 44 N N -0.427 118.282 118.700 0.015 0.000 2.573 44 N HA -0.093 4.647 4.740 -0.000 0.000 0.187 44 N C 1.082 176.586 175.510 -0.010 0.000 1.107 44 N CA 1.565 54.618 53.050 0.005 0.000 0.918 44 N CB 0.063 38.574 38.487 0.041 0.000 0.966 44 N HN 0.397 nan 8.380 nan 0.000 0.448 45 G N -1.267 107.527 108.800 -0.010 0.000 2.213 45 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.226 45 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.226 45 G C 0.238 175.131 174.900 -0.013 0.000 0.992 45 G CA 0.221 45.302 45.100 -0.031 0.000 0.632 45 G HN 0.824 nan 8.290 nan 0.000 0.511 46 A N 0.567 123.415 122.820 0.047 0.000 2.546 46 A HA 0.559 4.879 4.320 -0.000 0.000 0.243 46 A C 0.603 178.126 177.584 -0.101 0.000 1.063 46 A CA 1.692 53.684 52.037 -0.074 0.000 0.757 46 A CB 0.185 19.246 19.000 0.102 0.000 0.991 46 A HN 0.868 nan 8.150 nan 0.000 0.503 47 T N 2.544 116.781 114.554 -0.527 0.000 2.841 47 T HA 0.676 5.025 4.350 -0.000 0.000 0.283 47 T C -0.896 173.357 174.700 -0.745 0.000 1.000 47 T CA 0.062 61.939 62.100 -0.371 0.000 0.977 47 T CB 0.542 69.266 68.868 -0.241 0.000 0.979 47 T HN 0.397 nan 8.240 nan 0.000 0.446 48 F N 1.353 121.325 119.950 0.036 0.000 2.613 48 F HA 0.616 5.143 4.527 -0.000 0.000 0.314 48 F C 0.038 175.868 175.800 0.049 0.000 1.075 48 F CA -1.151 56.881 58.000 0.054 0.000 0.945 48 F CB 2.024 41.086 39.000 0.104 0.000 1.310 48 F HN 0.490 nan 8.300 nan 0.000 0.467 49 Q N -0.074 119.883 119.800 0.261 0.000 2.423 49 Q HA 0.829 5.169 4.340 -0.000 0.000 0.278 49 Q C -2.138 173.970 176.000 0.180 0.000 1.097 49 Q CA -1.120 54.780 55.803 0.162 0.000 0.809 49 Q CB 2.598 31.400 28.738 0.107 0.000 1.391 49 Q HN 0.442 nan 8.270 nan 0.000 0.428 50 V N 1.873 121.861 119.914 0.123 0.000 2.328 50 V HA 0.220 4.340 4.120 -0.000 0.000 0.278 50 V C -0.185 175.966 176.094 0.095 0.000 1.021 50 V CA -0.535 61.835 62.300 0.117 0.000 0.838 50 V CB 0.995 32.868 31.823 0.083 0.000 0.999 50 V HN 0.862 nan 8.190 nan 0.000 0.447 51 E N 3.063 123.338 120.200 0.125 0.000 2.442 51 E HA 0.119 4.469 4.350 -0.000 0.000 0.262 51 E C -0.286 176.368 176.600 0.089 0.000 1.004 51 E CA -0.171 56.301 56.400 0.121 0.000 0.928 51 E CB 0.988 30.801 29.700 0.188 0.000 0.937 51 E HN 0.516 nan 8.360 nan 0.000 0.446 52 V N 7.417 127.382 119.914 0.085 0.000 2.599 52 V HA 0.053 4.173 4.120 -0.000 0.000 0.300 52 V C -1.773 174.398 176.094 0.129 0.000 1.034 52 V CA -1.052 61.289 62.300 0.068 0.000 1.115 52 V CB 0.435 32.287 31.823 0.048 0.000 0.934 52 V HN 0.751 nan 8.190 nan 0.000 0.485 53 P HA 0.260 nan 4.420 nan 0.000 0.267 53 P C 0.028 177.460 177.300 0.219 0.000 1.205 53 P CA 0.455 63.659 63.100 0.174 0.000 0.765 53 P CB 1.121 32.851 31.700 0.050 0.000 0.828 54 G N 0.898 109.891 108.800 0.322 0.000 2.947 54 G HA2 0.273 4.233 3.960 -0.000 0.000 0.293 54 G HA3 0.273 4.233 3.960 -0.000 0.000 0.293 54 G C 0.691 175.563 174.900 -0.046 0.000 1.243 54 G CA -0.339 44.789 45.100 0.047 0.000 0.802 54 G HN 0.277 nan 8.290 nan 0.000 0.560 55 S N 0.465 116.105 115.700 -0.100 0.000 2.442 55 S HA -0.113 4.357 4.470 -0.000 0.000 0.236 55 S C 2.081 176.585 174.600 -0.161 0.000 1.007 55 S CA 1.611 59.752 58.200 -0.098 0.000 0.965 55 S CB -0.069 63.085 63.200 -0.076 0.000 0.773 55 S HN 0.650 nan 8.310 nan 0.000 0.504 56 Q N 1.264 120.863 119.800 -0.335 0.000 2.365 56 Q HA 0.041 4.381 4.340 -0.000 0.000 0.203 56 Q C -0.759 175.015 176.000 -0.376 0.000 0.929 56 Q CA 0.466 56.040 55.803 -0.381 0.000 0.948 56 Q CB -0.458 27.998 28.738 -0.470 0.000 1.043 56 Q HN 0.627 nan 8.270 nan 0.000 0.505 57 H N 0.667 119.703 119.070 -0.056 0.000 2.538 57 H HA 0.509 5.065 4.556 -0.000 0.000 0.353 57 H C 0.091 175.415 175.328 -0.008 0.000 1.109 57 H CA -1.033 54.995 56.048 -0.033 0.000 1.192 57 H CB 1.691 31.437 29.762 -0.027 0.000 1.555 57 H HN 0.213 nan 8.280 nan 0.000 0.518 58 I N -1.260 119.390 120.570 0.133 0.000 3.110 58 I HA 0.276 4.446 4.170 -0.000 0.000 0.314 58 I C 0.340 176.502 176.117 0.075 0.000 1.020 58 I CA -0.695 60.654 61.300 0.082 0.000 1.169 58 I CB 0.913 38.953 38.000 0.067 0.000 1.437 58 I HN 0.438 nan 8.210 nan 0.000 0.595 59 D N 1.108 121.540 120.400 0.052 0.000 2.133 59 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 59 D C 2.284 178.605 176.300 0.035 0.000 0.997 59 D CA 2.276 56.300 54.000 0.040 0.000 0.840 59 D CB -0.267 40.552 40.800 0.031 0.000 0.947 59 D HN 0.766 nan 8.370 nan 0.000 0.452 60 S N -0.139 115.585 115.700 0.040 0.000 2.419 60 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 60 S C 1.826 176.446 174.600 0.033 0.000 1.016 60 S CA 0.757 58.979 58.200 0.036 0.000 0.974 60 S CB -0.352 62.875 63.200 0.044 0.000 0.786 60 S HN 0.308 nan 8.310 nan 0.000 0.492 61 Q N 1.062 120.886 119.800 0.039 0.000 2.187 61 Q HA 0.049 4.389 4.340 -0.000 0.000 0.199 61 Q C 2.140 178.114 176.000 -0.043 0.000 0.957 61 Q CA 0.911 56.723 55.803 0.014 0.000 0.857 61 Q CB -0.143 28.624 28.738 0.048 0.000 0.929 61 Q HN 0.610 nan 8.270 nan 0.000 0.453 62 K N 1.285 121.671 120.400 -0.023 0.000 2.032 62 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 62 K C 2.119 178.703 176.600 -0.026 0.000 1.048 62 K CA 1.839 58.104 56.287 -0.037 0.000 0.927 62 K CB -0.149 32.352 32.500 0.000 0.000 0.712 62 K HN 0.184 nan 8.250 nan 0.000 0.441 63 K N 0.685 121.081 120.400 -0.007 0.000 2.057 63 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 63 K C 2.229 178.828 176.600 -0.003 0.000 1.049 63 K CA 1.449 57.735 56.287 -0.001 0.000 0.931 63 K CB -0.334 32.170 32.500 0.007 0.000 0.714 63 K HN 0.047 nan 8.250 nan 0.000 0.440 64 A N 1.682 124.500 122.820 -0.004 0.000 1.978 64 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 64 A C 2.178 179.756 177.584 -0.009 0.000 1.170 64 A CA 1.360 53.397 52.037 -0.000 0.000 0.636 64 A CB -0.653 18.352 19.000 0.009 0.000 0.810 64 A HN 0.373 nan 8.150 nan 0.000 0.448 65 I N -0.491 120.058 120.570 -0.035 0.000 2.202 65 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 65 I C 2.395 178.506 176.117 -0.010 0.000 1.091 65 I CA 1.176 62.450 61.300 -0.043 0.000 1.368 65 I CB -0.375 37.561 38.000 -0.107 0.000 1.058 65 I HN 0.292 nan 8.210 nan 0.000 0.410 66 E N 0.629 120.825 120.200 -0.007 0.000 2.110 66 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 66 E C 2.128 178.736 176.600 0.015 0.000 0.988 66 E CA 1.056 57.461 56.400 0.008 0.000 0.804 66 E CB -0.420 29.284 29.700 0.006 0.000 0.745 66 E HN 0.453 nan 8.360 nan 0.000 0.458 67 R N 0.218 120.724 120.500 0.011 0.000 2.075 67 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 67 R C 2.295 178.606 176.300 0.019 0.000 1.126 67 R CA 1.470 57.577 56.100 0.012 0.000 0.963 67 R CB -0.184 30.122 30.300 0.009 0.000 0.858 67 R HN 0.056 nan 8.270 nan 0.000 0.435 68 M N 1.261 120.874 119.600 0.021 0.000 2.159 68 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 68 M C 1.600 177.932 176.300 0.053 0.000 1.063 68 M CA 1.791 57.111 55.300 0.032 0.000 1.110 68 M CB -0.018 32.602 32.600 0.033 0.000 1.374 68 M HN 0.025 nan 8.290 nan 0.000 0.411 69 K N -0.247 120.188 120.400 0.058 0.000 2.057 69 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 69 K C 1.628 178.274 176.600 0.076 0.000 1.050 69 K CA 1.490 57.834 56.287 0.095 0.000 0.935 69 K CB -0.297 32.258 32.500 0.091 0.000 0.715 69 K HN 0.346 nan 8.250 nan 0.000 0.439 70 D N 0.188 120.611 120.400 0.039 0.000 2.104 70 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 70 D C 1.867 178.165 176.300 -0.003 0.000 0.994 70 D CA 1.391 55.398 54.000 0.011 0.000 0.830 70 D CB -0.508 40.296 40.800 0.007 0.000 0.959 70 D HN 0.115 nan 8.370 nan 0.000 0.452 71 T N 1.208 115.769 114.554 0.012 0.000 2.652 71 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 71 T C 2.209 176.917 174.700 0.013 0.000 1.039 71 T CA 0.752 62.858 62.100 0.010 0.000 1.153 71 T CB -0.400 68.478 68.868 0.018 0.000 0.863 71 T HN 0.127 nan 8.240 nan 0.000 0.428 72 L N 0.420 121.669 121.223 0.042 0.000 2.083 72 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 72 L C 2.939 179.793 176.870 -0.027 0.000 1.083 72 L CA 1.272 56.153 54.840 0.069 0.000 0.752 72 L CB -0.556 41.604 42.059 0.169 0.000 0.899 72 L HN 0.181 nan 8.230 nan 0.000 0.433 73 R N 0.543 120.948 120.500 -0.159 0.000 2.080 73 R HA -0.225 4.115 4.340 -0.000 0.000 0.236 73 R C 2.306 178.492 176.300 -0.190 0.000 1.137 73 R CA 2.012 57.850 56.100 -0.437 0.000 0.943 73 R CB -0.367 29.710 30.300 -0.372 0.000 0.846 73 R HN 0.218 nan 8.270 nan 0.000 0.431 74 I N 1.037 121.546 120.570 -0.101 0.000 2.439 74 I HA -0.111 4.058 4.170 -0.000 0.000 0.251 74 I C 2.136 178.222 176.117 -0.052 0.000 1.139 74 I CA 1.332 62.592 61.300 -0.068 0.000 1.438 74 I CB -0.279 37.692 38.000 -0.049 0.000 1.085 74 I HN 0.267 nan 8.210 nan 0.000 0.427 75 A N -0.314 122.491 122.820 -0.025 0.000 1.902 75 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 75 A C 2.376 179.946 177.584 -0.024 0.000 1.181 75 A CA 1.984 54.016 52.037 -0.009 0.000 0.623 75 A CB -1.320 17.697 19.000 0.028 0.000 0.818 75 A HN 0.594 nan 8.150 nan 0.000 0.443 76 Y N 0.578 120.814 120.300 -0.106 0.000 2.114 76 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 76 Y C 1.957 177.787 175.900 -0.116 0.000 1.143 76 Y CA 1.923 59.953 58.100 -0.117 0.000 1.135 76 Y CB -0.397 37.966 38.460 -0.160 0.000 0.980 76 Y HN 0.199 nan 8.280 nan 0.000 0.499 77 L N -0.244 120.849 121.223 -0.216 0.000 2.131 77 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 77 L C 2.259 178.988 176.870 -0.234 0.000 1.092 77 L CA 1.992 56.683 54.840 -0.248 0.000 0.759 77 L CB -0.921 41.081 42.059 -0.095 0.000 0.903 77 L HN 0.445 nan 8.230 nan 0.000 0.435 78 T N -4.522 109.930 114.554 -0.170 0.000 3.107 78 T HA 0.075 4.425 4.350 -0.000 0.000 0.249 78 T C 0.551 175.171 174.700 -0.133 0.000 1.096 78 T CA -0.226 61.799 62.100 -0.126 0.000 1.012 78 T CB -0.024 68.797 68.868 -0.077 0.000 0.977 78 T HN 0.364 nan 8.240 nan 0.000 0.527 79 E N 0.454 120.538 120.200 -0.193 0.000 2.320 79 E HA -0.142 4.208 4.350 -0.000 0.000 0.234 79 E C 0.070 176.630 176.600 -0.067 0.000 1.183 79 E CA 0.021 56.325 56.400 -0.159 0.000 0.713 79 E CB -1.939 27.672 29.700 -0.148 0.000 1.226 79 E HN 0.829 nan 8.360 nan 0.000 0.382 80 A N 1.476 124.271 122.820 -0.041 0.000 2.340 80 A HA 0.356 4.676 4.320 -0.000 0.000 0.268 80 A C 0.344 177.952 177.584 0.040 0.000 1.100 80 A CA -0.262 51.773 52.037 -0.002 0.000 0.803 80 A CB 0.775 19.774 19.000 -0.001 0.000 1.043 80 A HN 0.228 nan 8.150 nan 0.000 0.488 81 K N 2.089 122.516 120.400 0.044 0.000 2.349 81 K HA 0.353 4.673 4.320 -0.000 0.000 0.289 81 K C -0.310 176.335 176.600 0.076 0.000 1.064 81 K CA -0.303 56.027 56.287 0.072 0.000 0.947 81 K CB 0.521 33.050 32.500 0.048 0.000 1.007 81 K HN 0.665 nan 8.250 nan 0.000 0.478 82 V N 3.549 123.539 119.914 0.127 0.000 2.432 82 V HA 0.156 4.276 4.120 -0.000 0.000 0.275 82 V C 0.853 176.955 176.094 0.013 0.000 1.043 82 V CA -0.059 62.294 62.300 0.088 0.000 0.925 82 V CB 1.474 33.398 31.823 0.167 0.000 0.985 82 V HN 1.080 nan 8.190 nan 0.000 0.466 83 E N 5.089 125.282 120.200 -0.013 0.000 2.024 83 E HA 0.095 4.445 4.350 -0.000 0.000 0.190 83 E C 0.415 176.973 176.600 -0.070 0.000 0.974 83 E CA 0.685 57.064 56.400 -0.035 0.000 0.810 83 E CB 0.341 30.027 29.700 -0.023 0.000 0.775 83 E HN 0.800 nan 8.360 nan 0.000 0.453 84 K N -0.092 120.264 120.400 -0.073 0.000 2.443 84 K HA 0.546 4.865 4.320 -0.000 0.000 0.251 84 K C -1.196 175.334 176.600 -0.115 0.000 0.972 84 K CA -0.666 55.566 56.287 -0.091 0.000 0.833 84 K CB 2.288 34.749 32.500 -0.064 0.000 1.317 84 K HN 0.024 nan 8.250 nan 0.000 0.441 85 L N 1.187 122.332 121.223 -0.130 0.000 2.436 85 L HA 0.440 4.780 4.340 -0.000 0.000 0.268 85 L C -1.124 175.694 176.870 -0.087 0.000 0.974 85 L CA -0.997 53.746 54.840 -0.160 0.000 0.826 85 L CB 2.058 43.906 42.059 -0.352 0.000 1.291 85 L HN 0.707 nan 8.230 nan 0.000 0.406 86 c N 5.281 123.807 118.600 -0.123 0.000 2.281 86 c HA 0.811 5.381 4.570 -0.000 0.000 0.325 86 c C -0.014 173.949 174.090 -0.212 0.000 1.282 86 c CA -0.377 55.860 56.329 -0.153 0.000 1.640 86 c CB 0.152 42.541 42.510 -0.202 0.000 2.288 86 c HN 0.596 nan 8.230 nan 0.000 0.507 87 V N 4.175 124.009 119.914 -0.134 0.000 3.040 87 V HA 0.717 4.837 4.120 -0.000 0.000 0.312 87 V C -1.004 175.008 176.094 -0.137 0.000 1.115 87 V CA -0.849 61.396 62.300 -0.091 0.000 0.998 87 V CB 1.795 33.759 31.823 0.234 0.000 1.042 87 V HN 0.903 nan 8.190 nan 0.000 0.433 88 W N 3.458 124.792 121.300 0.056 0.000 2.331 88 W HA 0.361 5.021 4.660 0.000 0.000 0.306 88 W C 0.542 177.035 176.519 -0.042 0.000 1.162 88 W CA -0.236 57.121 57.345 0.020 0.000 1.232 88 W CB 1.420 30.905 29.460 0.041 0.000 1.235 88 W HN 1.010 nan 8.180 nan 0.000 0.479 89 N N 1.203 119.940 118.700 0.062 0.000 2.398 89 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 89 N C 0.503 176.035 175.510 0.036 0.000 1.122 89 N CA 0.227 53.162 53.050 -0.191 0.000 0.866 89 N CB -0.488 37.833 38.487 -0.277 0.000 0.970 89 N HN 0.270 nan 8.380 nan 0.000 0.462 90 N N 0.346 119.119 118.700 0.121 0.000 2.362 90 N HA 0.006 4.746 4.740 -0.000 0.000 0.204 90 N C -0.485 175.086 175.510 0.101 0.000 1.166 90 N CA 0.143 53.253 53.050 0.100 0.000 0.831 90 N CB 0.254 38.787 38.487 0.078 0.000 1.008 90 N HN 0.061 nan 8.380 nan 0.000 0.472 91 K N -0.359 120.135 120.400 0.156 0.000 2.443 91 K HA 0.461 4.781 4.320 -0.000 0.000 0.251 91 K C -1.002 175.718 176.600 0.200 0.000 0.972 91 K CA -0.447 55.927 56.287 0.146 0.000 0.833 91 K CB 2.046 34.634 32.500 0.148 0.000 1.317 91 K HN -0.117 nan 8.250 nan 0.000 0.441 92 T N 2.829 117.452 114.554 0.114 0.000 2.949 92 T HA 0.384 4.734 4.350 -0.000 0.000 0.300 92 T C -2.427 172.283 174.700 0.017 0.000 0.988 92 T CA -1.156 60.979 62.100 0.059 0.000 0.993 92 T CB 1.643 70.527 68.868 0.027 0.000 0.984 92 T HN 0.283 nan 8.240 nan 0.000 0.442 93 P HA 0.205 nan 4.420 nan 0.000 0.271 93 P C -0.140 177.208 177.300 0.079 0.000 1.233 93 P CA -0.431 62.624 63.100 -0.075 0.000 0.789 93 P CB 0.297 31.939 31.700 -0.097 0.000 0.951 94 H N -0.428 118.647 119.070 0.008 0.000 3.001 94 H HA 0.259 4.815 4.556 -0.000 0.000 0.334 94 H C 0.268 175.744 175.328 0.247 0.000 1.034 94 H CA -0.668 55.469 56.048 0.149 0.000 1.420 94 H CB 0.407 30.280 29.762 0.184 0.000 1.405 94 H HN 0.436 nan 8.280 nan 0.000 0.593 95 A N 4.494 127.578 122.820 0.440 0.000 2.301 95 A HA 0.316 4.636 4.320 -0.000 0.000 0.298 95 A C 0.144 177.987 177.584 0.432 0.000 1.185 95 A CA -0.668 51.632 52.037 0.439 0.000 0.830 95 A CB 0.140 19.422 19.000 0.469 0.000 1.112 95 A HN 0.662 nan 8.150 nan 0.000 0.508 96 I N 2.338 123.088 120.570 0.301 0.000 2.533 96 I HA 0.189 4.358 4.170 -0.000 0.000 0.284 96 I C 1.282 177.401 176.117 0.004 0.000 1.109 96 I CA 0.234 61.603 61.300 0.115 0.000 1.412 96 I CB 1.424 39.477 38.000 0.090 0.000 1.396 96 I HN 0.786 nan 8.210 nan 0.000 0.543 97 A N 5.258 127.862 122.820 -0.359 0.000 2.055 97 A HA 0.735 5.055 4.320 -0.000 0.000 0.205 97 A C 0.780 178.174 177.584 -0.317 0.000 1.235 97 A CA 0.686 52.332 52.037 -0.652 0.000 0.822 97 A CB 0.314 18.431 19.000 -1.473 0.000 0.903 97 A HN 0.757 nan 8.150 nan 0.000 0.473 98 A N -1.074 121.602 122.820 -0.239 0.000 2.610 98 A HA 0.718 5.038 4.320 -0.000 0.000 0.291 98 A C -1.315 176.204 177.584 -0.108 0.000 1.086 98 A CA -0.233 51.719 52.037 -0.142 0.000 0.677 98 A CB 0.713 19.629 19.000 -0.139 0.000 1.278 98 A HN 0.704 nan 8.150 nan 0.000 0.414 99 I N 0.444 120.972 120.570 -0.069 0.000 2.894 99 I HA 0.713 4.883 4.170 -0.000 0.000 0.302 99 I C -0.660 175.434 176.117 -0.038 0.000 1.188 99 I CA -0.322 60.945 61.300 -0.055 0.000 1.014 99 I CB 2.370 40.353 38.000 -0.028 0.000 1.242 99 I HN 1.038 nan 8.210 nan 0.000 0.430 100 S N 6.714 122.393 115.700 -0.035 0.000 2.549 100 S HA 0.780 5.250 4.470 -0.000 0.000 0.280 100 S C -1.054 173.539 174.600 -0.012 0.000 1.109 100 S CA -0.854 57.332 58.200 -0.023 0.000 0.905 100 S CB 2.008 65.190 63.200 -0.029 0.000 1.081 100 S HN 0.601 nan 8.310 nan 0.000 0.477 101 M N 2.028 121.625 119.600 -0.004 0.000 2.393 101 M HA 0.740 5.220 4.480 -0.000 0.000 0.299 101 M C -1.010 175.290 176.300 0.001 0.000 1.103 101 M CA -0.669 54.634 55.300 0.005 0.000 0.910 101 M CB 2.557 35.164 32.600 0.012 0.000 1.659 101 M HN 0.959 nan 8.290 nan 0.000 0.445 102 A N 2.542 125.363 122.820 0.002 0.000 2.402 102 A HA 0.682 5.002 4.320 -0.000 0.000 0.291 102 A C -0.700 176.886 177.584 0.003 0.000 1.051 102 A CA -0.985 51.052 52.037 -0.000 0.000 0.716 102 A CB 0.745 19.743 19.000 -0.004 0.000 1.223 102 A HN 0.913 nan 8.150 nan 0.000 0.425 103 N N 0.000 118.701 118.700 0.002 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.051 53.050 0.003 0.000 0.885 103 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667