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 2w0k_1_A DATA FIRST_RESID 1 DATA SEQUENCE NFMLTQPHSV SESPGKTVTI ScTRSSGSIA SNYVQWYQQR PGSSPTTVIY DATA SEQUENCE EDNQRPSGVP DRFSGSIDSS SNSASLTISG LKTEDEADYY cQSYDSSNHV DATA SEQUENCE VFGGGTKLTV L 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.633 175.510 0.205 0.000 1.280 1 N CA 0.000 53.112 53.050 0.103 0.000 0.885 1 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 2 F N -3.570 116.397 119.950 0.027 0.000 2.900 2 F HA 0.681 5.208 4.527 0.001 0.000 0.321 2 F C -1.639 174.174 175.800 0.021 0.000 1.160 2 F CA -1.268 56.744 58.000 0.020 0.000 0.890 2 F CB 0.990 39.996 39.000 0.010 0.000 1.334 2 F HN 0.727 nan 8.300 nan 0.000 0.459 3 M N 1.960 121.731 119.600 0.285 0.000 2.658 3 M HA 0.767 5.248 4.480 0.001 0.000 0.295 3 M C -2.374 174.090 176.300 0.273 0.000 1.248 3 M CA -0.818 54.587 55.300 0.175 0.000 0.843 3 M CB 2.613 35.261 32.600 0.080 0.000 1.749 3 M HN 0.798 nan 8.290 nan 0.000 0.464 4 L N 2.462 123.795 121.223 0.183 0.000 2.372 4 L HA 0.478 4.818 4.340 0.001 0.000 0.274 4 L C -0.354 176.589 176.870 0.121 0.000 0.988 4 L CA -0.548 54.386 54.840 0.157 0.000 0.833 4 L CB 2.205 44.343 42.059 0.132 0.000 1.236 4 L HN 0.957 nan 8.230 nan 0.000 0.410 5 T N -0.034 114.587 114.554 0.110 0.000 2.795 5 T HA 0.646 4.997 4.350 0.001 0.000 0.282 5 T C -0.391 174.379 174.700 0.117 0.000 0.980 5 T CA -0.740 61.427 62.100 0.110 0.000 1.012 5 T CB 1.751 70.677 68.868 0.098 0.000 0.936 5 T HN 0.559 nan 8.240 nan 0.000 0.457 6 Q N 2.067 121.946 119.800 0.132 0.000 2.416 6 Q HA 0.581 4.922 4.340 0.001 0.000 0.279 6 Q C -2.736 173.338 176.000 0.125 0.000 1.101 6 Q CA -2.554 53.335 55.803 0.143 0.000 0.830 6 Q CB 0.962 29.807 28.738 0.179 0.000 1.402 6 Q HN 0.454 nan 8.270 nan 0.000 0.445 7 P HA -0.021 nan 4.420 nan 0.000 0.269 7 P C -0.262 177.050 177.300 0.020 0.000 1.209 7 P CA -0.041 63.049 63.100 -0.017 0.000 0.776 7 P CB 0.379 32.043 31.700 -0.060 0.000 0.876 8 H N -0.363 118.732 119.070 0.042 0.000 2.547 8 H HA 0.208 4.765 4.556 0.001 0.000 0.266 8 H C 0.096 175.442 175.328 0.031 0.000 0.988 8 H CA 0.312 56.381 56.048 0.034 0.000 1.147 8 H CB 0.046 29.827 29.762 0.031 0.000 1.365 8 H HN 0.420 nan 8.280 nan 0.000 0.589 9 S N -0.599 115.078 115.700 -0.038 0.000 2.862 9 S HA 0.233 4.703 4.470 0.001 0.000 0.291 9 S C -1.714 172.834 174.600 -0.086 0.000 0.772 9 S CA -0.414 57.777 58.200 -0.014 0.000 0.762 9 S CB 0.427 63.661 63.200 0.058 0.000 0.963 9 S HN 0.208 nan 8.310 nan 0.000 0.537 10 V N 3.482 123.395 119.914 -0.001 0.000 3.040 10 V HA 1.013 5.134 4.120 0.001 0.000 0.312 10 V C -0.764 175.326 176.094 -0.006 0.000 1.115 10 V CA 0.393 62.682 62.300 -0.019 0.000 0.998 10 V CB 2.315 34.120 31.823 -0.031 0.000 1.042 10 V HN 1.885 nan 8.190 nan 0.000 0.433 11 S N 3.410 119.099 115.700 -0.017 0.000 2.536 11 S HA 0.873 5.343 4.470 0.001 0.000 0.271 11 S C -1.157 173.429 174.600 -0.023 0.000 1.134 11 S CA -0.720 57.473 58.200 -0.011 0.000 0.897 11 S CB 2.031 65.230 63.200 -0.002 0.000 1.094 11 S HN 0.965 nan 8.310 nan 0.000 0.473 12 E N 0.563 120.748 120.200 -0.025 0.000 2.430 12 E HA 0.674 5.024 4.350 0.001 0.000 0.279 12 E C -1.154 175.429 176.600 -0.028 0.000 1.003 12 E CA -0.498 55.881 56.400 -0.035 0.000 0.801 12 E CB 2.147 31.813 29.700 -0.056 0.000 1.313 12 E HN 0.627 nan 8.360 nan 0.000 0.459 13 S N 2.155 117.837 115.700 -0.030 0.000 2.617 13 S HA 0.498 4.968 4.470 0.001 0.000 0.269 13 S C -2.381 172.201 174.600 -0.030 0.000 1.292 13 S CA -0.955 57.231 58.200 -0.024 0.000 1.010 13 S CB 0.800 63.986 63.200 -0.022 0.000 0.944 13 S HN 0.386 nan 8.310 nan 0.000 0.536 14 P HA 0.220 nan 4.420 nan 0.000 0.269 14 P C 0.912 178.193 177.300 -0.032 0.000 1.209 14 P CA 0.809 63.894 63.100 -0.025 0.000 0.776 14 P CB 0.307 31.999 31.700 -0.013 0.000 0.876 15 G N 0.588 109.363 108.800 -0.042 0.000 2.268 15 G HA2 -0.204 3.757 3.960 0.001 0.000 0.240 15 G HA3 -0.204 3.757 3.960 0.001 0.000 0.240 15 G C 0.420 175.286 174.900 -0.057 0.000 1.010 15 G CA -0.089 44.984 45.100 -0.045 0.000 0.618 15 G HN 0.481 nan 8.290 nan 0.000 0.516 16 K N 1.037 121.400 120.400 -0.062 0.000 2.120 16 K HA 0.596 4.916 4.320 0.001 0.000 0.245 16 K C 0.261 176.801 176.600 -0.099 0.000 1.024 16 K CA 0.112 56.356 56.287 -0.071 0.000 0.906 16 K CB 0.443 32.906 32.500 -0.062 0.000 1.051 16 K HN 0.181 nan 8.250 nan 0.000 0.491 17 T N 0.406 114.899 114.554 -0.102 0.000 2.824 17 T HA 0.395 4.746 4.350 0.001 0.000 0.280 17 T C -0.701 173.919 174.700 -0.133 0.000 0.995 17 T CA -0.584 61.437 62.100 -0.131 0.000 1.009 17 T CB 1.435 70.233 68.868 -0.117 0.000 0.955 17 T HN 0.211 nan 8.240 nan 0.000 0.452 18 V N 2.936 122.746 119.914 -0.173 0.000 2.789 18 V HA 0.719 4.840 4.120 0.001 0.000 0.311 18 V C -0.780 175.190 176.094 -0.205 0.000 1.073 18 V CA -0.377 61.823 62.300 -0.166 0.000 0.921 18 V CB 2.621 34.351 31.823 -0.154 0.000 1.009 18 V HN 1.017 nan 8.190 nan 0.000 0.426 19 T N 6.900 121.353 114.554 -0.169 0.000 2.841 19 T HA 0.694 5.044 4.350 0.001 0.000 0.283 19 T C -0.756 173.848 174.700 -0.159 0.000 1.000 19 T CA -0.205 61.785 62.100 -0.183 0.000 0.977 19 T CB 1.396 70.185 68.868 -0.131 0.000 0.979 19 T HN 0.482 nan 8.240 nan 0.000 0.446 20 I N 2.638 123.085 120.570 -0.206 0.000 2.498 20 I HA 0.504 4.675 4.170 0.001 0.000 0.290 20 I C 0.142 176.254 176.117 -0.008 0.000 1.032 20 I CA -0.600 60.634 61.300 -0.109 0.000 1.073 20 I CB 2.105 40.012 38.000 -0.154 0.000 1.251 20 I HN 0.734 nan 8.210 nan 0.000 0.426 21 S N 3.891 119.677 115.700 0.143 0.000 2.677 21 S HA 0.694 5.164 4.470 0.001 0.000 0.304 21 S C -1.038 173.760 174.600 0.329 0.000 1.108 21 S CA -0.771 57.587 58.200 0.264 0.000 0.944 21 S CB 2.163 65.445 63.200 0.136 0.000 1.127 21 S HN 0.671 nan 8.310 nan 0.000 0.511 22 c N 2.114 120.888 118.600 0.290 0.000 2.432 22 c HA 0.742 5.312 4.570 0.001 0.000 0.334 22 c C -0.340 173.812 174.090 0.102 0.000 1.155 22 c CA -0.050 56.374 56.329 0.157 0.000 1.335 22 c CB 0.140 42.660 42.510 0.015 0.000 1.964 22 c HN 0.969 nan 8.230 nan 0.000 0.444 23 T N 4.871 119.475 114.554 0.084 0.000 2.829 23 T HA 0.424 4.775 4.350 0.001 0.000 0.282 23 T C -0.214 174.518 174.700 0.053 0.000 0.990 23 T CA -0.326 61.809 62.100 0.058 0.000 1.028 23 T CB 0.972 69.873 68.868 0.055 0.000 0.951 23 T HN 0.737 nan 8.240 nan 0.000 0.460 24 R N 1.932 122.437 120.500 0.008 0.000 2.254 24 R HA 0.286 4.626 4.340 0.001 0.000 0.318 24 R C 1.484 177.782 176.300 -0.003 0.000 1.031 24 R CA -0.295 55.793 56.100 -0.021 0.000 0.905 24 R CB 0.501 30.668 30.300 -0.222 0.000 1.050 24 R HN 0.788 nan 8.270 nan 0.000 0.456 25 S N 1.692 117.440 115.700 0.079 0.000 2.447 25 S HA -0.078 4.392 4.470 0.001 0.000 0.233 25 S C 0.664 175.291 174.600 0.044 0.000 1.006 25 S CA 0.585 58.831 58.200 0.076 0.000 0.957 25 S CB -0.008 63.262 63.200 0.117 0.000 0.773 25 S HN 0.559 nan 8.310 nan 0.000 0.507 26 S N -0.453 115.250 115.700 0.004 0.000 2.540 26 S HA 0.641 5.111 4.470 0.001 0.000 0.275 26 S C 0.415 174.924 174.600 -0.152 0.000 1.123 26 S CA -0.078 58.124 58.200 0.003 0.000 0.907 26 S CB 1.050 64.273 63.200 0.038 0.000 1.081 26 S HN 1.515 nan 8.310 nan 0.000 0.476 27 G N 2.396 111.151 108.800 -0.074 0.000 2.606 27 G HA2 -0.100 3.861 3.960 0.001 0.000 0.285 27 G HA3 -0.100 3.861 3.960 0.001 0.000 0.285 27 G C 0.084 174.888 174.900 -0.160 0.000 1.311 27 G CA 0.136 45.172 45.100 -0.107 0.000 0.922 27 G HN 2.113 nan 8.290 nan 0.000 0.559 28 S N -1.641 113.955 115.700 -0.174 0.000 2.536 28 S HA 0.563 5.033 4.470 0.001 0.000 0.298 28 S C 1.183 175.667 174.600 -0.193 0.000 1.083 28 S CA 0.238 58.346 58.200 -0.153 0.000 0.995 28 S CB 1.762 64.904 63.200 -0.097 0.000 1.058 28 S HN 1.558 nan 8.310 nan 0.000 0.488 29 I N 4.356 124.829 120.570 -0.160 0.000 2.394 29 I HA 0.087 4.258 4.170 0.001 0.000 0.251 29 I C 2.199 178.248 176.117 -0.114 0.000 1.136 29 I CA 1.914 63.120 61.300 -0.157 0.000 1.425 29 I CB -0.448 37.496 38.000 -0.093 0.000 1.079 29 I HN 0.850 nan 8.210 nan 0.000 0.425 30 A N -0.900 121.865 122.820 -0.092 0.000 2.121 30 A HA -0.101 4.219 4.320 0.001 0.000 0.218 30 A C 2.338 179.852 177.584 -0.117 0.000 1.154 30 A CA 1.547 53.534 52.037 -0.083 0.000 0.679 30 A CB -0.760 18.202 19.000 -0.063 0.000 0.795 30 A HN 0.455 nan 8.150 nan 0.000 0.458 31 S N 0.036 115.661 115.700 -0.124 0.000 2.447 31 S HA -0.020 4.450 4.470 0.001 0.000 0.233 31 S C 0.291 174.819 174.600 -0.120 0.000 1.006 31 S CA 0.840 58.970 58.200 -0.117 0.000 0.957 31 S CB -0.249 62.889 63.200 -0.104 0.000 0.773 31 S HN 0.775 nan 8.310 nan 0.000 0.507 32 N N -0.885 117.753 118.700 -0.103 0.000 2.329 32 N HA 0.391 5.132 4.740 0.001 0.000 0.282 32 N C -1.633 173.894 175.510 0.027 0.000 1.198 32 N CA -0.662 52.378 53.050 -0.017 0.000 0.790 32 N CB 0.761 39.327 38.487 0.132 0.000 1.579 32 N HN -0.066 nan 8.380 nan 0.000 0.475 33 Y N 0.464 120.856 120.300 0.154 0.000 2.425 33 Y HA 0.245 4.796 4.550 0.001 0.000 0.331 33 Y C 0.210 176.130 175.900 0.034 0.000 1.157 33 Y CA -0.391 57.779 58.100 0.116 0.000 1.372 33 Y CB 0.567 39.142 38.460 0.193 0.000 1.253 33 Y HN 0.143 nan 8.280 nan 0.000 0.536 34 V N 4.730 124.757 119.914 0.188 0.000 2.483 34 V HA 0.391 4.511 4.120 0.001 0.000 0.295 34 V C -0.458 175.602 176.094 -0.056 0.000 1.035 34 V CA -0.931 61.353 62.300 -0.026 0.000 0.896 34 V CB 1.550 33.331 31.823 -0.069 0.000 0.986 34 V HN 0.592 nan 8.190 nan 0.000 0.447 35 Q N 2.305 121.978 119.800 -0.211 0.000 2.301 35 Q HA 0.607 4.947 4.340 0.001 0.000 0.267 35 Q C -1.526 174.222 176.000 -0.421 0.000 1.035 35 Q CA -0.204 55.450 55.803 -0.248 0.000 0.856 35 Q CB 2.290 30.855 28.738 -0.288 0.000 1.337 35 Q HN 0.706 nan 8.270 nan 0.000 0.450 36 W N 1.644 122.773 121.300 -0.285 0.000 2.619 36 W HA 0.514 5.174 4.660 0.001 0.000 0.327 36 W C -1.186 175.172 176.519 -0.268 0.000 1.027 36 W CA -0.456 56.820 57.345 -0.116 0.000 1.233 36 W CB 1.087 30.571 29.460 0.041 0.000 1.370 36 W HN 0.508 nan 8.180 nan 0.000 0.453 37 Y N 1.717 122.314 120.300 0.494 0.000 2.377 37 Y HA 0.379 4.929 4.550 0.001 0.000 0.339 37 Y C 0.222 176.339 175.900 0.362 0.000 1.011 37 Y CA -1.242 57.081 58.100 0.372 0.000 1.093 37 Y CB 1.727 40.400 38.460 0.355 0.000 1.201 37 Y HN 0.305 nan 8.280 nan 0.000 0.455 38 Q N 3.194 123.175 119.800 0.301 0.000 2.256 38 Q HA 0.413 4.754 4.340 0.001 0.000 0.257 38 Q C -1.393 174.623 176.000 0.028 0.000 0.936 38 Q CA -0.794 54.983 55.803 -0.043 0.000 0.903 38 Q CB 1.623 30.313 28.738 -0.081 0.000 1.263 38 Q HN 0.822 nan 8.270 nan 0.000 0.440 39 Q N 3.568 123.341 119.800 -0.046 0.000 2.271 39 Q HA 0.414 4.754 4.340 0.001 0.000 0.268 39 Q C -1.483 174.508 176.000 -0.015 0.000 1.021 39 Q CA -0.615 55.203 55.803 0.025 0.000 0.802 39 Q CB 1.636 30.448 28.738 0.123 0.000 1.282 39 Q HN 0.643 nan 8.270 nan 0.000 0.431 40 R N 3.050 123.544 120.500 -0.010 0.000 2.787 40 R HA 0.561 4.902 4.340 0.001 0.000 0.271 40 R C -2.506 173.794 176.300 0.000 0.000 0.993 40 R CA -2.125 53.971 56.100 -0.006 0.000 0.993 40 R CB 1.064 31.363 30.300 -0.002 0.000 1.155 40 R HN 0.479 nan 8.270 nan 0.000 0.486 41 P HA -0.011 nan 4.420 nan 0.000 0.265 41 P C 0.651 177.948 177.300 -0.005 0.000 1.193 41 P CA 0.818 63.919 63.100 0.001 0.000 0.765 41 P CB 0.490 32.194 31.700 0.006 0.000 0.823 42 G N 1.580 110.372 108.800 -0.013 0.000 2.245 42 G HA2 -0.273 3.688 3.960 0.001 0.000 0.264 42 G HA3 -0.273 3.688 3.960 0.001 0.000 0.264 42 G C 0.475 175.363 174.900 -0.021 0.000 0.985 42 G CA 0.477 45.566 45.100 -0.017 0.000 0.625 42 G HN 0.851 nan 8.290 nan 0.000 0.536 43 S N -0.155 115.534 115.700 -0.019 0.000 2.616 43 S HA 0.677 5.147 4.470 0.001 0.000 0.277 43 S C 0.608 175.188 174.600 -0.034 0.000 1.234 43 S CA 0.883 59.072 58.200 -0.019 0.000 1.028 43 S CB 1.601 64.796 63.200 -0.008 0.000 0.988 43 S HN 1.484 nan 8.310 nan 0.000 0.522 44 S N 2.700 118.380 115.700 -0.032 0.000 2.585 44 S HA 0.448 4.919 4.470 0.001 0.000 0.273 44 S C -2.648 171.932 174.600 -0.033 0.000 1.339 44 S CA -1.181 56.990 58.200 -0.048 0.000 1.028 44 S CB -0.159 63.022 63.200 -0.031 0.000 0.906 44 S HN 0.668 nan 8.310 nan 0.000 0.528 45 P HA 0.234 nan 4.420 nan 0.000 0.271 45 P C -0.976 176.421 177.300 0.161 0.000 1.226 45 P CA -0.082 63.019 63.100 0.002 0.000 0.765 45 P CB 0.634 32.196 31.700 -0.229 0.000 0.835 46 T N 2.701 117.401 114.554 0.243 0.000 2.794 46 T HA 0.274 4.625 4.350 0.001 0.000 0.280 46 T C -0.041 174.830 174.700 0.286 0.000 0.987 46 T CA -0.286 61.939 62.100 0.209 0.000 0.993 46 T CB 0.254 69.176 68.868 0.090 0.000 0.939 46 T HN 0.203 nan 8.240 nan 0.000 0.449 47 T N 3.283 117.970 114.554 0.222 0.000 2.761 47 T HA 0.115 4.466 4.350 0.001 0.000 0.287 47 T C 1.789 176.501 174.700 0.020 0.000 0.931 47 T CA -0.327 61.802 62.100 0.048 0.000 1.164 47 T CB 0.288 69.178 68.868 0.037 0.000 0.876 47 T HN 0.560 nan 8.240 nan 0.000 0.534 48 V N 1.752 121.665 119.914 -0.002 0.000 2.825 48 V HA 0.394 4.514 4.120 0.001 0.000 0.246 48 V C 0.552 176.659 176.094 0.021 0.000 1.068 48 V CA 0.552 62.810 62.300 -0.071 0.000 1.088 48 V CB -0.057 31.630 31.823 -0.225 0.000 0.733 48 V HN 0.640 nan 8.190 nan 0.000 0.468 49 I N 1.261 121.886 120.570 0.091 0.000 2.692 49 I HA 0.506 4.677 4.170 0.001 0.000 0.293 49 I C -1.190 174.993 176.117 0.111 0.000 1.200 49 I CA -0.723 60.642 61.300 0.108 0.000 1.036 49 I CB 2.085 40.208 38.000 0.205 0.000 1.258 49 I HN 0.469 nan 8.210 nan 0.000 0.421 50 Y N 1.477 121.754 120.300 -0.039 0.000 2.545 50 Y HA 0.618 5.168 4.550 0.001 0.000 0.348 50 Y C 0.206 176.037 175.900 -0.115 0.000 1.002 50 Y CA -1.072 56.972 58.100 -0.093 0.000 1.039 50 Y CB 1.415 39.810 38.460 -0.108 0.000 1.271 50 Y HN 0.692 nan 8.280 nan 0.000 0.467 51 E N 2.469 122.584 120.200 -0.142 0.000 2.389 51 E HA -0.294 4.056 4.350 0.001 0.000 0.243 51 E C -0.585 175.956 176.600 -0.099 0.000 1.154 51 E CA 0.926 57.034 56.400 -0.486 0.000 0.723 51 E CB -1.194 28.032 29.700 -0.790 0.000 1.261 51 E HN 0.927 nan 8.360 nan 0.000 0.390 52 D N -1.923 118.520 120.400 0.071 0.000 3.000 52 D HA -0.255 4.385 4.640 0.001 0.000 0.201 52 D C 0.830 177.180 176.300 0.084 0.000 1.381 52 D CA 2.228 56.309 54.000 0.136 0.000 2.051 52 D CB -1.402 39.506 40.800 0.179 0.000 1.331 52 D HN 0.712 nan 8.370 nan 0.000 0.502 53 N N -1.009 117.667 118.700 -0.039 0.000 1.952 53 N HA -0.022 4.718 4.740 0.001 0.000 0.228 53 N C -0.496 174.916 175.510 -0.162 0.000 1.398 53 N CA -0.399 52.616 53.050 -0.058 0.000 0.817 53 N CB 0.659 39.133 38.487 -0.022 0.000 1.101 53 N HN -0.033 nan 8.380 nan 0.000 0.498 54 Q N 1.969 121.548 119.800 -0.368 0.000 2.297 54 Q HA 0.213 4.553 4.340 0.001 0.000 0.267 54 Q C -0.408 175.309 176.000 -0.472 0.000 1.006 54 Q CA 0.443 55.884 55.803 -0.604 0.000 0.896 54 Q CB 1.309 29.253 28.738 -1.324 0.000 1.186 54 Q HN 0.281 nan 8.270 nan 0.000 0.392 55 R N 3.968 124.366 120.500 -0.170 0.000 2.207 55 R HA 0.353 4.694 4.340 0.001 0.000 0.334 55 R C -1.959 174.444 176.300 0.173 0.000 1.013 55 R CA -1.676 54.434 56.100 0.017 0.000 0.858 55 R CB 0.651 30.970 30.300 0.031 0.000 1.094 55 R HN 0.412 nan 8.270 nan 0.000 0.457 56 P HA -0.072 nan 4.420 nan 0.000 0.270 56 P C -0.103 177.268 177.300 0.120 0.000 1.227 56 P CA -0.193 63.064 63.100 0.262 0.000 0.788 56 P CB 0.589 32.368 31.700 0.132 0.000 0.926 57 S N -0.008 115.743 115.700 0.085 0.000 2.593 57 S HA 0.247 4.718 4.470 0.001 0.000 0.300 57 S C 1.504 176.124 174.600 0.034 0.000 1.267 57 S CA 1.226 59.456 58.200 0.050 0.000 1.065 57 S CB -1.311 61.910 63.200 0.035 0.000 0.807 57 S HN 0.903 nan 8.310 nan 0.000 0.499 58 G N 2.732 111.550 108.800 0.031 0.000 2.176 58 G HA2 -0.220 3.741 3.960 0.001 0.000 0.253 58 G HA3 -0.220 3.741 3.960 0.001 0.000 0.253 58 G C 0.045 174.956 174.900 0.018 0.000 0.979 58 G CA 0.097 45.212 45.100 0.024 0.000 0.641 58 G HN 0.976 nan 8.290 nan 0.000 0.530 59 V N 2.677 122.601 119.914 0.017 0.000 2.383 59 V HA 0.476 4.597 4.120 0.001 0.000 0.275 59 V C -1.348 174.780 176.094 0.057 0.000 1.036 59 V CA -1.492 60.800 62.300 -0.014 0.000 0.889 59 V CB 1.449 33.231 31.823 -0.068 0.000 0.985 59 V HN 0.146 nan 8.190 nan 0.000 0.459 60 P HA 0.104 nan 4.420 nan 0.000 0.269 60 P C 0.090 177.517 177.300 0.211 0.000 1.215 60 P CA -0.220 62.987 63.100 0.179 0.000 0.780 60 P CB 0.418 32.272 31.700 0.257 0.000 0.898 61 D N 0.171 120.644 120.400 0.123 0.000 2.352 61 D HA -0.078 4.563 4.640 0.001 0.000 0.232 61 D C 0.967 177.299 176.300 0.052 0.000 1.055 61 D CA 0.360 54.411 54.000 0.084 0.000 0.891 61 D CB -0.356 40.468 40.800 0.040 0.000 0.897 61 D HN 0.256 nan 8.370 nan 0.000 0.529 62 R N -0.433 120.101 120.500 0.056 0.000 2.235 62 R HA 0.075 4.415 4.340 0.001 0.000 0.213 62 R C -0.183 175.970 176.300 -0.246 0.000 1.059 62 R CA 0.329 56.356 56.100 -0.121 0.000 0.997 62 R CB -0.157 30.012 30.300 -0.217 0.000 0.884 62 R HN 0.220 nan 8.270 nan 0.000 0.462 63 F N 1.290 121.197 119.950 -0.070 0.000 2.385 63 F HA 0.189 4.717 4.527 0.001 0.000 0.360 63 F C 0.362 176.096 175.800 -0.111 0.000 1.122 63 F CA -0.578 57.357 58.000 -0.108 0.000 1.090 63 F CB 1.437 40.398 39.000 -0.066 0.000 1.150 63 F HN -0.135 nan 8.300 nan 0.000 0.472 64 S N 1.443 117.125 115.700 -0.029 0.000 2.542 64 S HA 0.885 5.356 4.470 0.001 0.000 0.293 64 S C -0.352 174.182 174.600 -0.111 0.000 1.089 64 S CA -1.017 57.153 58.200 -0.050 0.000 0.961 64 S CB 1.821 64.985 63.200 -0.059 0.000 1.062 64 S HN 0.788 nan 8.310 nan 0.000 0.483 65 G N 0.868 109.629 108.800 -0.065 0.000 2.379 65 G HA2 0.606 4.567 3.960 0.001 0.000 0.327 65 G HA3 0.606 4.567 3.960 0.001 0.000 0.327 65 G C -0.506 174.405 174.900 0.018 0.000 1.145 65 G CA -0.735 44.347 45.100 -0.030 0.000 0.905 65 G HN 1.124 nan 8.290 nan 0.000 0.466 66 S N 0.937 116.665 115.700 0.047 0.000 2.570 66 S HA 0.739 5.210 4.470 0.001 0.000 0.286 66 S C -0.773 173.884 174.600 0.096 0.000 1.099 66 S CA -0.921 57.309 58.200 0.049 0.000 0.913 66 S CB 2.057 65.263 63.200 0.009 0.000 1.085 66 S HN 0.406 nan 8.310 nan 0.000 0.480 67 I N 2.069 122.682 120.570 0.071 0.000 2.389 67 I HA 0.391 4.561 4.170 0.001 0.000 0.288 67 I C -0.828 175.312 176.117 0.038 0.000 0.999 67 I CA -0.291 61.049 61.300 0.067 0.000 1.129 67 I CB 1.338 39.372 38.000 0.057 0.000 1.288 67 I HN 0.889 nan 8.210 nan 0.000 0.444 68 D N 3.781 124.202 120.400 0.035 0.000 2.473 68 D HA 0.241 4.882 4.640 0.001 0.000 0.226 68 D C 0.766 177.071 176.300 0.008 0.000 1.089 68 D CA -0.275 53.735 54.000 0.018 0.000 0.883 68 D CB 1.030 41.840 40.800 0.018 0.000 1.029 68 D HN 0.373 nan 8.370 nan 0.000 0.517 69 S N 1.414 117.114 115.700 -0.001 0.000 2.547 69 S HA -0.148 4.323 4.470 0.001 0.000 0.235 69 S C 1.922 176.515 174.600 -0.012 0.000 0.980 69 S CA 0.545 58.737 58.200 -0.013 0.000 0.941 69 S CB -0.156 63.032 63.200 -0.021 0.000 0.763 69 S HN 0.548 nan 8.310 nan 0.000 0.532 70 S N 2.069 117.766 115.700 -0.006 0.000 2.461 70 S HA -0.023 4.447 4.470 0.001 0.000 0.228 70 S C 1.568 176.166 174.600 -0.003 0.000 1.005 70 S CA 0.853 59.050 58.200 -0.005 0.000 0.942 70 S CB -0.306 62.892 63.200 -0.004 0.000 0.776 70 S HN 0.572 nan 8.310 nan 0.000 0.514 71 S N 0.115 115.815 115.700 0.001 0.000 2.603 71 S HA 0.304 4.774 4.470 0.001 0.000 0.232 71 S C 0.420 175.022 174.600 0.003 0.000 1.016 71 S CA 0.040 58.243 58.200 0.005 0.000 0.976 71 S CB -0.620 62.587 63.200 0.012 0.000 0.921 71 S HN 0.496 nan 8.310 nan 0.000 0.516 72 N N 1.815 120.511 118.700 -0.007 0.000 2.727 72 N HA -0.179 4.562 4.740 0.001 0.000 0.249 72 N C -0.515 174.989 175.510 -0.010 0.000 1.048 72 N CA 0.920 53.957 53.050 -0.022 0.000 0.714 72 N CB -1.440 37.026 38.487 -0.035 0.000 0.959 72 N HN 0.859 nan 8.380 nan 0.000 0.544 73 S N -1.950 113.759 115.700 0.015 0.000 2.595 73 S HA 0.904 5.375 4.470 0.001 0.000 0.281 73 S C -0.434 174.215 174.600 0.082 0.000 1.117 73 S CA -0.375 57.855 58.200 0.049 0.000 0.873 73 S CB 2.331 65.570 63.200 0.065 0.000 1.108 73 S HN 0.578 nan 8.310 nan 0.000 0.477 74 A N 1.206 124.116 122.820 0.148 0.000 2.340 74 A HA 0.882 5.203 4.320 0.001 0.000 0.331 74 A C -0.266 177.553 177.584 0.391 0.000 1.140 74 A CA -0.750 51.441 52.037 0.256 0.000 0.801 74 A CB 1.304 20.458 19.000 0.257 0.000 1.234 74 A HN 0.924 nan 8.150 nan 0.000 0.469 75 S N 0.311 116.200 115.700 0.314 0.000 2.536 75 S HA 0.573 5.044 4.470 0.001 0.000 0.287 75 S C -1.200 173.238 174.600 -0.271 0.000 1.101 75 S CA -0.454 57.803 58.200 0.095 0.000 0.950 75 S CB 1.492 64.691 63.200 -0.003 0.000 1.056 75 S HN 0.820 nan 8.310 nan 0.000 0.481 76 L N 3.103 123.846 121.223 -0.799 0.000 2.280 76 L HA 0.592 4.933 4.340 0.001 0.000 0.287 76 L C -0.564 175.967 176.870 -0.565 0.000 1.023 76 L CA 0.291 54.509 54.840 -1.036 0.000 0.819 76 L CB 0.868 41.829 42.059 -1.830 0.000 1.212 76 L HN 0.662 nan 8.230 nan 0.000 0.420 77 T N 6.689 121.005 114.554 -0.396 0.000 2.771 77 T HA 0.578 4.928 4.350 0.001 0.000 0.281 77 T C -0.001 174.466 174.700 -0.388 0.000 0.982 77 T CA -0.097 61.810 62.100 -0.322 0.000 0.978 77 T CB 0.621 69.359 68.868 -0.217 0.000 0.930 77 T HN 0.438 nan 8.240 nan 0.000 0.447 78 I N 3.311 123.613 120.570 -0.447 0.000 2.390 78 I HA 0.329 4.500 4.170 0.001 0.000 0.283 78 I C 0.655 176.543 176.117 -0.381 0.000 1.016 78 I CA -0.809 60.140 61.300 -0.584 0.000 1.151 78 I CB 1.193 38.729 38.000 -0.774 0.000 1.293 78 I HN 0.609 nan 8.210 nan 0.000 0.458 79 S N 3.838 119.348 115.700 -0.318 0.000 2.585 79 S HA 0.613 5.084 4.470 0.001 0.000 0.277 79 S C 0.992 175.479 174.600 -0.188 0.000 1.241 79 S CA 0.161 58.237 58.200 -0.208 0.000 1.041 79 S CB 1.603 64.710 63.200 -0.156 0.000 0.987 79 S HN 1.153 nan 8.310 nan 0.000 0.512 80 G N 1.919 110.639 108.800 -0.133 0.000 2.273 80 G HA2 -0.220 3.741 3.960 0.001 0.000 0.280 80 G HA3 -0.220 3.741 3.960 0.001 0.000 0.280 80 G C 0.059 174.894 174.900 -0.109 0.000 1.047 80 G CA 0.078 45.117 45.100 -0.101 0.000 0.869 80 G HN 0.957 nan 8.290 nan 0.000 0.502 81 L N -0.972 120.172 121.223 -0.131 0.000 2.769 81 L HA -0.031 4.310 4.340 0.001 0.000 0.293 81 L C 1.003 177.838 176.870 -0.058 0.000 1.224 81 L CA 1.008 55.779 54.840 -0.116 0.000 0.906 81 L CB 0.224 42.224 42.059 -0.100 0.000 1.193 81 L HN 0.314 nan 8.230 nan 0.000 0.488 82 K N 0.597 120.979 120.400 -0.031 0.000 2.258 82 K HA 0.263 4.583 4.320 0.001 0.000 0.236 82 K C 0.993 177.609 176.600 0.028 0.000 1.008 82 K CA -0.072 56.220 56.287 0.009 0.000 0.869 82 K CB 1.597 34.119 32.500 0.037 0.000 1.171 82 K HN 0.591 nan 8.250 nan 0.000 0.447 83 T N -2.463 112.111 114.554 0.033 0.000 2.985 83 T HA -0.103 4.247 4.350 0.001 0.000 0.266 83 T C 1.143 175.879 174.700 0.061 0.000 1.076 83 T CA 1.128 63.251 62.100 0.040 0.000 1.135 83 T CB -0.128 68.757 68.868 0.029 0.000 0.890 83 T HN 0.712 nan 8.240 nan 0.000 0.480 84 E N 1.115 121.358 120.200 0.072 0.000 2.418 84 E HA -0.136 4.215 4.350 0.001 0.000 0.197 84 E C 0.869 177.555 176.600 0.143 0.000 1.026 84 E CA 0.956 57.410 56.400 0.091 0.000 0.862 84 E CB -0.343 29.408 29.700 0.084 0.000 0.799 84 E HN 0.420 nan 8.360 nan 0.000 0.518 85 D N 1.666 122.168 120.400 0.170 0.000 2.312 85 D HA -0.088 4.553 4.640 0.001 0.000 0.211 85 D C 0.290 176.757 176.300 0.278 0.000 0.964 85 D CA 0.484 54.650 54.000 0.277 0.000 0.877 85 D CB -0.233 40.681 40.800 0.189 0.000 0.924 85 D HN 0.405 nan 8.370 nan 0.000 0.515 86 E N 0.561 120.861 120.200 0.168 0.000 2.614 86 E HA 0.220 4.571 4.350 0.001 0.000 0.245 86 E C -0.520 176.148 176.600 0.113 0.000 1.039 86 E CA -0.210 56.273 56.400 0.139 0.000 0.948 86 E CB 0.162 29.911 29.700 0.083 0.000 0.937 86 E HN 0.140 nan 8.360 nan 0.000 0.498 87 A N 4.515 127.399 122.820 0.107 0.000 2.410 87 A HA 0.289 4.609 4.320 0.001 0.000 0.300 87 A C -1.629 175.909 177.584 -0.077 0.000 1.077 87 A CA -0.941 51.073 52.037 -0.038 0.000 0.610 87 A CB 0.796 19.691 19.000 -0.175 0.000 1.371 87 A HN 0.587 nan 8.150 nan 0.000 0.510 88 D N 0.406 120.719 120.400 -0.146 0.000 2.256 88 D HA 0.561 5.201 4.640 0.001 0.000 0.250 88 D C -1.319 174.777 176.300 -0.340 0.000 1.093 88 D CA 1.032 54.948 54.000 -0.141 0.000 0.882 88 D CB 0.523 41.313 40.800 -0.016 0.000 1.185 88 D HN 0.339 nan 8.370 nan 0.000 0.437 89 Y N 1.158 121.435 120.300 -0.040 0.000 2.341 89 Y HA 0.364 4.914 4.550 0.001 0.000 0.338 89 Y C -0.563 175.321 175.900 -0.026 0.000 0.965 89 Y CA -0.894 57.273 58.100 0.111 0.000 1.108 89 Y CB 1.200 39.788 38.460 0.213 0.000 1.180 89 Y HN 0.245 nan 8.280 nan 0.000 0.458 90 Y N 2.189 122.831 120.300 0.569 0.000 2.350 90 Y HA 0.501 5.051 4.550 0.001 0.000 0.338 90 Y C 0.228 176.318 175.900 0.317 0.000 0.961 90 Y CA -1.280 57.094 58.100 0.457 0.000 1.100 90 Y CB 1.152 39.913 38.460 0.502 0.000 1.179 90 Y HN 0.732 nan 8.280 nan 0.000 0.454 91 c N 1.947 120.522 118.600 -0.042 0.000 2.347 91 c HA 0.810 5.380 4.570 0.001 0.000 0.366 91 c C -0.442 173.521 174.090 -0.211 0.000 1.241 91 c CA -0.616 55.294 56.329 -0.699 0.000 2.360 91 c CB 1.367 43.113 42.510 -1.273 0.000 2.290 91 c HN 0.837 nan 8.230 nan 0.000 0.587 92 Q N 0.731 120.310 119.800 -0.368 0.000 2.468 92 Q HA 0.502 4.843 4.340 0.001 0.000 0.263 92 Q C -1.241 174.514 176.000 -0.407 0.000 0.979 92 Q CA 0.231 55.777 55.803 -0.428 0.000 0.932 92 Q CB 2.221 30.612 28.738 -0.578 0.000 1.462 92 Q HN 1.046 nan 8.270 nan 0.000 0.403 93 S N 2.090 117.553 115.700 -0.396 0.000 3.144 93 S HA 0.846 5.317 4.470 0.001 0.000 0.325 93 S C -1.741 172.509 174.600 -0.584 0.000 1.161 93 S CA -0.229 57.744 58.200 -0.379 0.000 0.920 93 S CB 0.978 64.172 63.200 -0.010 0.000 1.340 93 S HN 0.486 nan 8.310 nan 0.000 0.681 94 Y N 1.097 121.511 120.300 0.191 0.000 2.512 94 Y HA 0.423 4.974 4.550 0.001 0.000 0.348 94 Y C -0.126 175.937 175.900 0.271 0.000 0.990 94 Y CA -1.039 57.144 58.100 0.138 0.000 1.033 94 Y CB 1.260 39.774 38.460 0.090 0.000 1.259 94 Y HN 0.768 nan 8.280 nan 0.000 0.461 95 D N -0.936 119.631 120.400 0.278 0.000 2.529 95 D HA 0.195 4.836 4.640 0.001 0.000 0.273 95 D C 0.612 176.999 176.300 0.145 0.000 1.197 95 D CA -0.631 53.542 54.000 0.289 0.000 1.070 95 D CB 0.630 41.441 40.800 0.019 0.000 1.134 95 D HN 0.395 nan 8.370 nan 0.000 0.590 96 S N -0.971 114.783 115.700 0.090 0.000 2.419 96 S HA -0.114 4.357 4.470 0.001 0.000 0.233 96 S C 1.528 176.086 174.600 -0.070 0.000 1.016 96 S CA 1.081 59.291 58.200 0.017 0.000 0.974 96 S CB -0.466 62.742 63.200 0.013 0.000 0.786 96 S HN 0.564 nan 8.310 nan 0.000 0.492 97 S N 1.316 116.904 115.700 -0.188 0.000 2.605 97 S HA 0.236 4.706 4.470 0.001 0.000 0.217 97 S C 0.379 174.766 174.600 -0.355 0.000 0.958 97 S CA -0.124 57.867 58.200 -0.348 0.000 0.919 97 S CB -0.299 62.541 63.200 -0.599 0.000 0.780 97 S HN 0.439 nan 8.310 nan 0.000 0.507 98 N N 0.752 119.359 118.700 -0.156 0.000 2.909 98 N HA -0.174 4.566 4.740 0.001 0.000 0.242 98 N C -0.671 174.912 175.510 0.121 0.000 0.975 98 N CA 0.763 53.792 53.050 -0.036 0.000 0.921 98 N CB -2.090 36.345 38.487 -0.086 0.000 1.112 98 N HN 0.749 nan 8.380 nan 0.000 0.581 99 H N -0.416 118.709 119.070 0.091 0.000 2.928 99 H HA 0.278 4.834 4.556 0.001 0.000 0.338 99 H C 0.723 176.110 175.328 0.098 0.000 1.047 99 H CA -0.207 55.884 56.048 0.071 0.000 1.435 99 H CB 0.783 30.547 29.762 0.002 0.000 1.428 99 H HN 0.104 nan 8.280 nan 0.000 0.590 100 V N 4.243 124.279 119.914 0.203 0.000 2.572 100 V HA 0.196 4.316 4.120 0.001 0.000 0.291 100 V C -0.273 175.747 176.094 -0.123 0.000 1.039 100 V CA -0.309 61.991 62.300 -0.000 0.000 1.055 100 V CB 0.548 32.339 31.823 -0.054 0.000 0.969 100 V HN 0.462 nan 8.190 nan 0.000 0.482 101 V N 7.641 127.390 119.914 -0.274 0.000 2.444 101 V HA 0.499 4.619 4.120 0.001 0.000 0.294 101 V C -0.331 175.595 176.094 -0.280 0.000 1.022 101 V CA -0.361 61.783 62.300 -0.261 0.000 0.850 101 V CB 1.313 32.842 31.823 -0.491 0.000 0.992 101 V HN 0.847 nan 8.190 nan 0.000 0.426 102 F N 2.170 122.076 119.950 -0.073 0.000 2.425 102 F HA 0.711 5.238 4.527 0.001 0.000 0.331 102 F C 1.194 177.019 175.800 0.042 0.000 1.085 102 F CA -0.007 57.987 58.000 -0.010 0.000 1.028 102 F CB 1.616 40.598 39.000 -0.029 0.000 1.177 102 F HN 0.599 nan 8.300 nan 0.000 0.487 103 G N 0.675 109.660 108.800 0.307 0.000 2.634 103 G HA2 0.335 4.296 3.960 0.001 0.000 0.255 103 G HA3 0.335 4.296 3.960 0.001 0.000 0.255 103 G C 1.048 176.151 174.900 0.337 0.000 1.205 103 G CA -0.241 45.007 45.100 0.247 0.000 0.884 103 G HN 0.930 nan 8.290 nan 0.000 0.549 104 G N -1.026 107.911 108.800 0.228 0.000 2.501 104 G HA2 0.400 4.360 3.960 0.001 0.000 0.220 104 G HA3 0.400 4.360 3.960 0.001 0.000 0.220 104 G C 1.087 176.101 174.900 0.190 0.000 1.114 104 G CA 1.070 46.295 45.100 0.209 0.000 0.757 104 G HN 2.067 nan 8.290 nan 0.000 0.559 105 G N -2.109 106.705 108.800 0.024 0.000 2.721 105 G HA2 0.156 4.116 3.960 0.001 0.000 0.686 105 G HA3 0.156 4.116 3.960 0.001 0.000 0.686 105 G C -0.509 174.309 174.900 -0.137 0.000 1.236 105 G CA -0.319 44.479 45.100 -0.503 0.000 0.786 105 G HN 0.733 nan 8.290 nan 0.000 0.616 106 T N 3.208 117.702 114.554 -0.100 0.000 2.847 106 T HA 0.438 4.789 4.350 0.001 0.000 0.291 106 T C 0.173 174.916 174.700 0.071 0.000 0.998 106 T CA -0.774 61.358 62.100 0.054 0.000 0.967 106 T CB 1.648 70.589 68.868 0.122 0.000 0.954 106 T HN 0.577 nan 8.240 nan 0.000 0.441 107 K N 3.391 123.833 120.400 0.070 0.000 2.351 107 K HA 0.144 4.464 4.320 0.001 0.000 0.287 107 K C -0.367 176.301 176.600 0.114 0.000 1.068 107 K CA -0.567 55.770 56.287 0.084 0.000 0.998 107 K CB 0.043 32.588 32.500 0.075 0.000 0.968 107 K HN 0.469 nan 8.250 nan 0.000 0.464 108 L N 4.569 125.904 121.223 0.187 0.000 2.315 108 L HA 0.186 4.527 4.340 0.001 0.000 0.283 108 L C -0.381 176.556 176.870 0.111 0.000 1.089 108 L CA 0.476 55.412 54.840 0.160 0.000 0.833 108 L CB 0.823 43.028 42.059 0.243 0.000 1.170 108 L HN 0.395 nan 8.230 nan 0.000 0.442 109 T N 4.763 119.355 114.554 0.064 0.000 2.837 109 T HA 0.542 4.893 4.350 0.001 0.000 0.285 109 T C -0.509 174.210 174.700 0.031 0.000 0.984 109 T CA -0.338 61.790 62.100 0.046 0.000 1.049 109 T CB 1.257 70.145 68.868 0.033 0.000 0.947 109 T HN 0.369 nan 8.240 nan 0.000 0.472 110 V N 5.334 125.267 119.914 0.031 0.000 2.417 110 V HA 0.444 4.565 4.120 0.001 0.000 0.291 110 V C 0.157 176.259 176.094 0.013 0.000 1.024 110 V CA -0.766 61.544 62.300 0.018 0.000 0.861 110 V CB 1.272 33.111 31.823 0.026 0.000 0.985 110 V HN 0.728 nan 8.190 nan 0.000 0.436 111 L N 0.000 121.225 121.223 0.003 0.000 2.949 111 L HA 0.000 4.341 4.340 0.001 0.000 0.249 111 L CA 0.000 54.841 54.840 0.002 0.000 0.813 111 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502