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 3lh2_1_L DATA FIRST_RESID 0 DATA SEQUENCE AEIVLTQSPG TQSLSPGERA TLScRASQSV GNNKLAWYQQ RPGQAPRLLI DATA SEQUENCE YGASSRPSGV ADRFSGSGSG TDFTLTISRL EPEDFAVYYc QQYGQSLSTF DATA SEQUENCE GQGTKVEVKL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.585 177.584 0.002 0.000 1.274 0 A CA 0.000 52.038 52.037 0.002 0.000 0.836 0 A CB 0.000 19.003 19.000 0.004 0.000 0.831 1 E N 0.984 121.187 120.200 0.005 0.000 1.944 1 E HA 0.370 4.720 4.350 0.001 0.000 0.272 1 E C -0.624 175.980 176.600 0.006 0.000 1.195 1 E CA -0.150 56.254 56.400 0.006 0.000 0.926 1 E CB -0.189 29.518 29.700 0.011 0.000 1.051 1 E HN 0.395 nan 8.360 nan 0.000 0.404 2 I N 4.734 125.303 120.570 -0.001 0.000 2.587 2 I HA -0.051 4.120 4.170 0.001 0.000 0.284 2 I C -0.112 176.008 176.117 0.005 0.000 1.134 2 I CA -0.154 61.146 61.300 -0.001 0.000 1.410 2 I CB 0.693 38.684 38.000 -0.016 0.000 1.392 2 I HN 0.248 nan 8.210 nan 0.000 0.545 3 V N 8.297 128.220 119.914 0.016 0.000 2.461 3 V HA 0.226 4.347 4.120 0.001 0.000 0.275 3 V C 0.245 176.356 176.094 0.028 0.000 1.047 3 V CA -0.458 61.858 62.300 0.026 0.000 0.955 3 V CB 1.185 33.027 31.823 0.031 0.000 0.988 3 V HN 0.448 nan 8.190 nan 0.000 0.471 4 L N 4.898 126.139 121.223 0.030 0.000 2.283 4 L HA 0.386 4.726 4.340 0.001 0.000 0.281 4 L C 0.227 177.132 176.870 0.058 0.000 1.033 4 L CA -0.115 54.742 54.840 0.027 0.000 0.848 4 L CB 1.339 43.387 42.059 -0.019 0.000 1.226 4 L HN 0.612 nan 8.230 nan 0.000 0.429 5 T N 2.936 117.531 114.554 0.069 0.000 2.728 5 T HA 0.275 4.625 4.350 0.001 0.000 0.296 5 T C -0.050 174.712 174.700 0.104 0.000 0.940 5 T CA -0.351 61.798 62.100 0.081 0.000 1.013 5 T CB 0.787 69.698 68.868 0.072 0.000 0.912 5 T HN 0.463 nan 8.240 nan 0.000 0.484 6 Q N 2.096 121.966 119.800 0.116 0.000 2.245 6 Q HA 0.645 4.986 4.340 0.001 0.000 0.256 6 Q C -0.326 175.752 176.000 0.131 0.000 0.942 6 Q CA -0.760 55.135 55.803 0.153 0.000 0.896 6 Q CB 1.678 30.521 28.738 0.175 0.000 1.272 6 Q HN 0.810 nan 8.270 nan 0.000 0.442 7 S N 0.899 116.682 115.700 0.137 0.000 2.556 7 S HA 0.677 5.147 4.470 0.001 0.000 0.271 7 S C -2.836 171.815 174.600 0.084 0.000 1.135 7 S CA -1.468 56.791 58.200 0.097 0.000 0.858 7 S CB 1.752 64.999 63.200 0.078 0.000 1.114 7 S HN 0.318 nan 8.310 nan 0.000 0.468 8 P HA 0.243 nan 4.420 nan 0.000 0.273 8 P C 1.102 178.441 177.300 0.065 0.000 1.250 8 P CA -0.113 63.020 63.100 0.055 0.000 0.793 8 P CB 0.087 31.811 31.700 0.040 0.000 1.011 9 G N 0.444 109.279 108.800 0.060 0.000 2.404 9 G HA2 -0.038 3.923 3.960 0.001 0.000 0.215 9 G HA3 -0.038 3.923 3.960 0.001 0.000 0.215 9 G C 0.055 174.991 174.900 0.059 0.000 1.174 9 G CA 0.860 45.997 45.100 0.061 0.000 0.780 9 G HN 0.583 nan 8.290 nan 0.000 0.537 10 T N -0.343 114.243 114.554 0.055 0.000 2.903 10 T HA 0.606 4.957 4.350 0.001 0.000 0.299 10 T C -1.136 173.597 174.700 0.056 0.000 1.093 10 T CA -0.586 61.549 62.100 0.059 0.000 1.002 10 T CB 2.469 71.369 68.868 0.054 0.000 1.127 10 T HN 0.427 nan 8.240 nan 0.000 0.488 11 Q N 0.571 120.411 119.800 0.065 0.000 2.702 11 Q HA 0.502 4.843 4.340 0.001 0.000 0.289 11 Q C -1.915 174.135 176.000 0.084 0.000 0.923 11 Q CA -0.854 54.985 55.803 0.059 0.000 0.787 11 Q CB 1.429 30.192 28.738 0.041 0.000 1.476 11 Q HN 0.735 nan 8.270 nan 0.000 0.402 12 S N 1.588 117.334 115.700 0.076 0.000 2.501 12 S HA 0.904 5.375 4.470 0.001 0.000 0.301 12 S C -0.221 174.445 174.600 0.109 0.000 1.096 12 S CA -0.579 57.683 58.200 0.102 0.000 1.063 12 S CB 1.288 64.526 63.200 0.063 0.000 1.042 12 S HN 0.566 nan 8.310 nan 0.000 0.494 13 L N 1.092 122.428 121.223 0.189 0.000 2.491 13 L HA 0.613 4.953 4.340 0.001 0.000 0.254 13 L C -0.483 176.541 176.870 0.257 0.000 1.048 13 L CA -0.898 54.045 54.840 0.171 0.000 0.855 13 L CB 2.488 44.616 42.059 0.115 0.000 1.466 13 L HN 0.713 nan 8.230 nan 0.000 0.409 14 S N 0.018 115.828 115.700 0.183 0.000 2.608 14 S HA 0.536 5.006 4.470 0.001 0.000 0.291 14 S C -2.632 172.118 174.600 0.251 0.000 1.146 14 S CA -1.333 56.981 58.200 0.190 0.000 1.043 14 S CB 1.427 64.678 63.200 0.084 0.000 1.037 14 S HN 0.299 nan 8.310 nan 0.000 0.520 15 P HA 0.151 nan 4.420 nan 0.000 0.261 15 P C 1.001 178.352 177.300 0.084 0.000 1.173 15 P CA 1.318 64.546 63.100 0.213 0.000 0.760 15 P CB 0.052 31.861 31.700 0.182 0.000 0.783 16 G N 1.712 110.528 108.800 0.027 0.000 2.241 16 G HA2 -0.227 3.733 3.960 0.001 0.000 0.244 16 G HA3 -0.227 3.733 3.960 0.001 0.000 0.244 16 G C 0.168 175.049 174.900 -0.031 0.000 0.998 16 G CA -0.231 44.863 45.100 -0.010 0.000 0.621 16 G HN 0.542 nan 8.290 nan 0.000 0.519 17 E N 0.116 120.302 120.200 -0.023 0.000 2.314 17 E HA 0.512 4.863 4.350 0.001 0.000 0.262 17 E C 0.490 177.038 176.600 -0.086 0.000 1.093 17 E CA -0.775 55.602 56.400 -0.039 0.000 0.908 17 E CB 0.814 30.509 29.700 -0.009 0.000 1.091 17 E HN 0.326 nan 8.360 nan 0.000 0.425 18 R N 0.692 121.140 120.500 -0.087 0.000 2.265 18 R HA 0.476 4.816 4.340 0.001 0.000 0.319 18 R C -1.410 174.815 176.300 -0.125 0.000 1.006 18 R CA -0.260 55.769 56.100 -0.120 0.000 0.880 18 R CB 0.892 31.131 30.300 -0.101 0.000 1.077 18 R HN 0.463 nan 8.270 nan 0.000 0.454 19 A N 3.014 125.729 122.820 -0.175 0.000 2.318 19 A HA 0.399 4.720 4.320 0.001 0.000 0.324 19 A C -0.643 176.819 177.584 -0.203 0.000 1.170 19 A CA -0.569 51.358 52.037 -0.184 0.000 0.810 19 A CB 1.657 20.512 19.000 -0.242 0.000 1.198 19 A HN 0.709 nan 8.150 nan 0.000 0.484 20 T N 2.931 117.389 114.554 -0.160 0.000 2.864 20 T HA 0.561 4.912 4.350 0.001 0.000 0.299 20 T C -1.181 173.436 174.700 -0.138 0.000 1.011 20 T CA -0.427 61.578 62.100 -0.159 0.000 0.975 20 T CB -0.162 68.641 68.868 -0.109 0.000 0.962 20 T HN 0.331 nan 8.240 nan 0.000 0.448 21 L N 4.041 125.142 121.223 -0.202 0.000 2.317 21 L HA 0.662 5.002 4.340 0.001 0.000 0.281 21 L C 0.369 177.240 176.870 0.001 0.000 1.024 21 L CA -0.202 54.560 54.840 -0.130 0.000 0.810 21 L CB 1.918 43.823 42.059 -0.256 0.000 1.240 21 L HN 0.710 nan 8.230 nan 0.000 0.427 22 S N 1.004 116.798 115.700 0.157 0.000 2.501 22 S HA 0.564 5.034 4.470 0.001 0.000 0.301 22 S C -0.877 173.961 174.600 0.397 0.000 1.096 22 S CA -0.554 57.799 58.200 0.255 0.000 1.063 22 S CB 1.582 64.871 63.200 0.147 0.000 1.042 22 S HN 0.702 nan 8.310 nan 0.000 0.494 23 c N 4.469 123.336 118.600 0.445 0.000 2.407 23 c HA 0.606 5.177 4.570 0.001 0.000 0.328 23 c C -0.168 174.081 174.090 0.265 0.000 1.137 23 c CA -0.674 55.830 56.329 0.292 0.000 1.390 23 c CB -0.418 42.144 42.510 0.087 0.000 1.989 23 c HN 1.012 nan 8.230 nan 0.000 0.432 24 R N 4.399 125.006 120.500 0.178 0.000 2.312 24 R HA 0.712 5.053 4.340 0.001 0.000 0.311 24 R C -0.290 176.085 176.300 0.124 0.000 1.004 24 R CA -0.047 56.144 56.100 0.152 0.000 0.902 24 R CB 1.227 31.588 30.300 0.103 0.000 1.073 24 R HN 0.878 nan 8.270 nan 0.000 0.457 25 A N 2.493 125.399 122.820 0.143 0.000 2.304 25 A HA 0.248 4.568 4.320 0.001 0.000 0.323 25 A C 0.907 178.533 177.584 0.071 0.000 1.195 25 A CA -0.519 51.578 52.037 0.101 0.000 0.826 25 A CB 1.309 20.391 19.000 0.137 0.000 1.184 25 A HN 0.971 nan 8.150 nan 0.000 0.496 26 S N 1.739 117.467 115.700 0.047 0.000 2.442 26 S HA -0.067 4.403 4.470 0.001 0.000 0.236 26 S C 0.609 175.228 174.600 0.032 0.000 1.007 26 S CA 1.148 59.369 58.200 0.036 0.000 0.965 26 S CB -0.281 62.935 63.200 0.028 0.000 0.773 26 S HN 0.770 nan 8.310 nan 0.000 0.504 27 Q N -0.009 119.812 119.800 0.035 0.000 2.501 27 Q HA 0.498 4.838 4.340 0.001 0.000 0.288 27 Q C -1.166 174.862 176.000 0.046 0.000 1.051 27 Q CA -0.759 55.062 55.803 0.030 0.000 0.788 27 Q CB 1.844 30.592 28.738 0.017 0.000 1.469 27 Q HN 0.090 nan 8.270 nan 0.000 0.416 28 S N 0.706 116.430 115.700 0.039 0.000 2.552 28 S HA 0.093 4.563 4.470 0.001 0.000 0.289 28 S C -0.256 174.374 174.600 0.051 0.000 1.304 28 S CA -0.277 57.955 58.200 0.053 0.000 1.063 28 S CB 0.282 63.500 63.200 0.029 0.000 0.848 28 S HN 0.281 nan 8.310 nan 0.000 0.499 29 V N 4.148 124.118 119.914 0.092 0.000 2.385 29 V HA 0.344 4.464 4.120 0.001 0.000 0.269 29 V C 1.164 177.255 176.094 -0.005 0.000 1.043 29 V CA -0.666 61.647 62.300 0.022 0.000 0.906 29 V CB 0.714 32.532 31.823 -0.009 0.000 0.995 29 V HN 0.992 nan 8.190 nan 0.000 0.467 30 G N 3.820 112.591 108.800 -0.048 0.000 2.265 30 G HA2 0.053 4.013 3.960 0.001 0.000 0.240 30 G HA3 0.053 4.013 3.960 0.001 0.000 0.240 30 G C 0.681 175.536 174.900 -0.075 0.000 1.270 30 G CA 0.264 45.333 45.100 -0.051 0.000 0.901 30 G HN 1.037 nan 8.290 nan 0.000 0.507 31 N N 1.135 119.812 118.700 -0.039 0.000 2.701 31 N HA -0.246 4.494 4.740 0.001 0.000 0.250 31 N C 0.793 176.274 175.510 -0.048 0.000 1.046 31 N CA 1.204 54.232 53.050 -0.036 0.000 0.733 31 N CB -1.084 37.379 38.487 -0.041 0.000 0.973 31 N HN 0.735 nan 8.380 nan 0.000 0.541 32 N N -1.780 116.913 118.700 -0.012 0.000 2.708 32 N HA -0.218 4.522 4.740 0.001 0.000 0.249 32 N C -1.085 174.336 175.510 -0.148 0.000 1.097 32 N CA 0.986 54.055 53.050 0.031 0.000 0.710 32 N CB -0.540 38.003 38.487 0.094 0.000 1.032 32 N HN 0.453 nan 8.380 nan 0.000 0.551 33 K N 0.701 120.900 120.400 -0.336 0.000 2.083 33 K HA 0.254 4.575 4.320 0.001 0.000 0.246 33 K C 0.269 176.353 176.600 -0.860 0.000 1.160 33 K CA -0.041 55.781 56.287 -0.774 0.000 1.060 33 K CB 0.019 31.904 32.500 -1.024 0.000 1.417 33 K HN 0.342 nan 8.250 nan 0.000 0.329 34 L N 0.957 121.881 121.223 -0.499 0.000 2.438 34 L HA 0.551 4.891 4.340 0.001 0.000 0.270 34 L C -1.122 175.673 176.870 -0.124 0.000 0.972 34 L CA -0.429 54.153 54.840 -0.430 0.000 0.831 34 L CB 1.804 43.321 42.059 -0.904 0.000 1.273 34 L HN 0.483 nan 8.230 nan 0.000 0.405 35 A N 3.612 126.391 122.820 -0.069 0.000 2.330 35 A HA 0.795 5.115 4.320 0.001 0.000 0.329 35 A C -2.047 175.329 177.584 -0.345 0.000 1.135 35 A CA -0.423 51.551 52.037 -0.106 0.000 0.817 35 A CB 0.873 19.793 19.000 -0.134 0.000 1.269 35 A HN 0.738 nan 8.150 nan 0.000 0.469 36 W N 0.372 121.537 121.300 -0.225 0.000 2.600 36 W HA 0.630 5.290 4.660 0.001 0.000 0.325 36 W C -1.234 175.137 176.519 -0.247 0.000 1.034 36 W CA 0.084 57.376 57.345 -0.090 0.000 1.226 36 W CB 1.503 30.974 29.460 0.018 0.000 1.379 36 W HN 0.619 nan 8.180 nan 0.000 0.466 37 Y N 1.278 121.837 120.300 0.431 0.000 2.509 37 Y HA 0.419 4.969 4.550 0.000 0.000 0.341 37 Y C 0.076 176.113 175.900 0.228 0.000 1.038 37 Y CA -1.303 56.973 58.100 0.293 0.000 1.089 37 Y CB 1.882 40.513 38.460 0.284 0.000 1.241 37 Y HN 0.304 nan 8.280 nan 0.000 0.468 38 Q N 2.500 122.401 119.800 0.168 0.000 2.333 38 Q HA 0.393 4.734 4.340 0.001 0.000 0.267 38 Q C -1.587 174.352 176.000 -0.102 0.000 1.012 38 Q CA -0.853 54.811 55.803 -0.231 0.000 0.824 38 Q CB 1.792 30.340 28.738 -0.317 0.000 1.290 38 Q HN 0.799 nan 8.270 nan 0.000 0.449 39 Q N 3.974 123.682 119.800 -0.154 0.000 2.309 39 Q HA 0.388 4.729 4.340 0.001 0.000 0.270 39 Q C -1.211 174.752 176.000 -0.061 0.000 1.023 39 Q CA -0.553 55.233 55.803 -0.029 0.000 0.758 39 Q CB 1.425 30.227 28.738 0.107 0.000 1.247 39 Q HN 0.661 nan 8.270 nan 0.000 0.455 40 R N 3.100 123.579 120.500 -0.034 0.000 2.543 40 R HA 0.453 4.793 4.340 0.001 0.000 0.268 40 R C -2.337 173.970 176.300 0.012 0.000 1.067 40 R CA -1.882 54.215 56.100 -0.005 0.000 1.142 40 R CB 0.205 30.512 30.300 0.012 0.000 1.110 40 R HN 0.441 nan 8.270 nan 0.000 0.549 41 P HA -0.019 nan 4.420 nan 0.000 0.265 41 P C 0.450 177.757 177.300 0.013 0.000 1.193 41 P CA 0.808 63.921 63.100 0.021 0.000 0.765 41 P CB 0.504 32.220 31.700 0.027 0.000 0.823 42 G N 1.402 110.205 108.800 0.006 0.000 2.168 42 G HA2 -0.262 3.698 3.960 0.001 0.000 0.263 42 G HA3 -0.262 3.698 3.960 0.001 0.000 0.263 42 G C 0.042 174.939 174.900 -0.006 0.000 0.977 42 G CA -0.057 45.042 45.100 -0.001 0.000 0.659 42 G HN 0.597 nan 8.290 nan 0.000 0.533 43 Q N -0.479 119.318 119.800 -0.005 0.000 2.351 43 Q HA 0.726 5.066 4.340 0.001 0.000 0.273 43 Q C 0.271 176.259 176.000 -0.021 0.000 1.077 43 Q CA -0.343 55.455 55.803 -0.009 0.000 0.843 43 Q CB 1.999 30.736 28.738 -0.001 0.000 1.367 43 Q HN 0.632 nan 8.270 nan 0.000 0.449 44 A N 1.894 124.699 122.820 -0.025 0.000 2.351 44 A HA 0.499 4.820 4.320 0.001 0.000 0.257 44 A C -2.236 175.332 177.584 -0.027 0.000 1.087 44 A CA -1.066 50.945 52.037 -0.042 0.000 0.798 44 A CB -0.385 18.590 19.000 -0.042 0.000 1.033 44 A HN 0.380 nan 8.150 nan 0.000 0.488 45 P HA 0.231 nan 4.420 nan 0.000 0.268 45 P C -0.412 176.937 177.300 0.081 0.000 1.208 45 P CA 0.009 63.117 63.100 0.013 0.000 0.777 45 P CB 0.405 32.044 31.700 -0.101 0.000 0.875 46 R N 2.083 122.674 120.500 0.151 0.000 2.621 46 R HA 0.517 4.857 4.340 0.001 0.000 0.292 46 R C -1.348 175.073 176.300 0.201 0.000 0.969 46 R CA -1.035 55.142 56.100 0.129 0.000 0.887 46 R CB 0.841 31.159 30.300 0.030 0.000 1.180 46 R HN 0.318 nan 8.270 nan 0.000 0.450 47 L N 5.582 126.889 121.223 0.140 0.000 2.290 47 L HA 0.257 4.597 4.340 0.001 0.000 0.284 47 L C -0.238 176.591 176.870 -0.069 0.000 1.078 47 L CA 0.313 55.143 54.840 -0.017 0.000 0.815 47 L CB 1.109 43.160 42.059 -0.014 0.000 1.162 47 L HN 0.864 nan 8.230 nan 0.000 0.435 48 L N 5.162 126.319 121.223 -0.111 0.000 2.445 48 L HA 0.343 4.683 4.340 0.001 0.000 0.207 48 L C -0.079 176.788 176.870 -0.005 0.000 1.053 48 L CA 0.079 54.841 54.840 -0.129 0.000 0.841 48 L CB 0.213 42.145 42.059 -0.211 0.000 1.074 48 L HN 0.432 nan 8.230 nan 0.000 0.479 49 I N -0.682 119.921 120.570 0.055 0.000 2.722 49 I HA 0.293 4.463 4.170 0.001 0.000 0.295 49 I C -1.176 175.032 176.117 0.153 0.000 1.161 49 I CA -0.660 60.711 61.300 0.118 0.000 1.032 49 I CB 2.082 40.199 38.000 0.194 0.000 1.244 49 I HN 0.006 nan 8.210 nan 0.000 0.421 50 Y N 0.542 120.868 120.300 0.045 0.000 2.634 50 Y HA 0.745 5.295 4.550 0.000 0.000 0.340 50 Y C 0.841 176.813 175.900 0.119 0.000 1.058 50 Y CA -0.920 57.226 58.100 0.077 0.000 1.081 50 Y CB 1.380 39.869 38.460 0.048 0.000 1.295 50 Y HN 0.782 nan 8.280 nan 0.000 0.487 51 G N 0.600 109.527 108.800 0.212 0.000 2.321 51 G HA2 0.015 3.975 3.960 0.001 0.000 0.287 51 G HA3 0.015 3.975 3.960 0.001 0.000 0.287 51 G C 0.948 175.837 174.900 -0.018 0.000 1.018 51 G CA 1.598 46.717 45.100 0.032 0.000 0.855 51 G HN 2.348 nan 8.290 nan 0.000 0.507 52 A N -2.481 120.358 122.820 0.030 0.000 2.070 52 A HA -0.128 4.193 4.320 0.001 0.000 0.231 52 A C 2.171 179.847 177.584 0.153 0.000 0.501 52 A CA 3.009 55.134 52.037 0.146 0.000 1.119 52 A CB -1.789 17.363 19.000 0.253 0.000 1.430 52 A HN 2.466 nan 8.150 nan 0.000 0.706 53 S N -1.574 114.140 115.700 0.023 0.000 2.900 53 S HA 0.620 5.090 4.470 0.001 0.000 0.253 53 S C 0.076 174.612 174.600 -0.107 0.000 1.029 53 S CA 0.913 59.110 58.200 -0.006 0.000 1.096 53 S CB 0.267 63.472 63.200 0.009 0.000 1.067 53 S HN 1.089 nan 8.310 nan 0.000 0.610 54 S N 1.889 117.425 115.700 -0.273 0.000 2.475 54 S HA 0.585 5.055 4.470 0.001 0.000 0.298 54 S C -0.459 173.950 174.600 -0.319 0.000 1.119 54 S CA -0.686 57.253 58.200 -0.435 0.000 1.085 54 S CB 1.447 64.058 63.200 -0.982 0.000 1.028 54 S HN 0.525 nan 8.310 nan 0.000 0.489 55 R N 2.853 123.294 120.500 -0.098 0.000 2.393 55 R HA 0.486 4.826 4.340 0.001 0.000 0.310 55 R C -2.524 173.873 176.300 0.161 0.000 0.968 55 R CA -1.815 54.314 56.100 0.048 0.000 0.867 55 R CB 0.743 31.076 30.300 0.056 0.000 1.124 55 R HN 0.365 nan 8.270 nan 0.000 0.450 56 P HA 0.180 nan 4.420 nan 0.000 0.274 56 P C -0.664 176.702 177.300 0.110 0.000 1.246 56 P CA -0.363 62.859 63.100 0.202 0.000 0.795 56 P CB 0.695 32.478 31.700 0.138 0.000 1.006 57 S N -0.458 115.291 115.700 0.083 0.000 2.568 57 S HA 0.407 4.877 4.470 0.001 0.000 0.282 57 S C 1.296 175.926 174.600 0.050 0.000 1.338 57 S CA 0.390 58.626 58.200 0.060 0.000 1.045 57 S CB -0.892 62.336 63.200 0.046 0.000 0.873 57 S HN 0.954 nan 8.310 nan 0.000 0.516 58 G N 0.261 109.090 108.800 0.049 0.000 2.159 58 G HA2 -0.108 3.852 3.960 0.001 0.000 0.256 58 G HA3 -0.108 3.852 3.960 0.001 0.000 0.256 58 G C 0.104 175.035 174.900 0.052 0.000 0.977 58 G CA 0.253 45.380 45.100 0.045 0.000 0.652 58 G HN 1.419 nan 8.290 nan 0.000 0.531 59 V N 1.211 121.163 119.914 0.063 0.000 2.370 59 V HA 0.763 4.883 4.120 0.001 0.000 0.283 59 V C 0.955 177.139 176.094 0.150 0.000 1.023 59 V CA -0.470 61.875 62.300 0.074 0.000 0.857 59 V CB 1.304 33.145 31.823 0.029 0.000 0.985 59 V HN 1.096 nan 8.190 nan 0.000 0.443 60 A N 3.433 126.397 122.820 0.241 0.000 2.520 60 A HA 0.189 4.509 4.320 0.001 0.000 0.235 60 A C 1.174 178.884 177.584 0.211 0.000 1.065 60 A CA 0.194 52.362 52.037 0.218 0.000 0.764 60 A CB 0.077 19.210 19.000 0.223 0.000 1.002 60 A HN 1.001 nan 8.150 nan 0.000 0.502 61 D N 1.116 121.571 120.400 0.092 0.000 2.378 61 D HA -0.180 4.460 4.640 0.001 0.000 0.227 61 D C 1.404 177.697 176.300 -0.011 0.000 1.012 61 D CA 0.974 55.004 54.000 0.051 0.000 0.905 61 D CB -0.320 40.492 40.800 0.021 0.000 0.895 61 D HN 0.778 nan 8.370 nan 0.000 0.532 62 R N -0.193 120.254 120.500 -0.090 0.000 2.189 62 R HA 0.020 4.360 4.340 0.001 0.000 0.218 62 R C 0.115 176.190 176.300 -0.374 0.000 1.074 62 R CA 0.237 56.177 56.100 -0.267 0.000 0.991 62 R CB -0.707 29.357 30.300 -0.393 0.000 0.883 62 R HN 0.038 nan 8.270 nan 0.000 0.457 63 F N 1.828 121.742 119.950 -0.059 0.000 2.420 63 F HA 0.267 4.794 4.527 0.001 0.000 0.352 63 F C 0.448 176.197 175.800 -0.085 0.000 1.108 63 F CA -0.416 57.534 58.000 -0.085 0.000 1.162 63 F CB 1.526 40.499 39.000 -0.045 0.000 1.118 63 F HN -0.016 nan 8.300 nan 0.000 0.510 64 S N 2.715 118.427 115.700 0.022 0.000 2.571 64 S HA 0.817 5.288 4.470 0.001 0.000 0.284 64 S C -0.595 173.968 174.600 -0.062 0.000 1.128 64 S CA -0.545 57.645 58.200 -0.017 0.000 0.970 64 S CB 1.363 64.535 63.200 -0.046 0.000 1.039 64 S HN 0.907 nan 8.310 nan 0.000 0.485 65 G N 1.929 110.715 108.800 -0.023 0.000 2.416 65 G HA2 0.702 4.662 3.960 0.001 0.000 0.329 65 G HA3 0.702 4.662 3.960 0.001 0.000 0.329 65 G C -0.573 174.363 174.900 0.060 0.000 1.173 65 G CA -0.463 44.639 45.100 0.003 0.000 0.929 65 G HN 1.401 nan 8.290 nan 0.000 0.475 66 S N -0.354 115.409 115.700 0.105 0.000 2.671 66 S HA 0.963 5.434 4.470 0.001 0.000 0.277 66 S C -0.084 174.601 174.600 0.141 0.000 1.165 66 S CA -0.165 58.092 58.200 0.095 0.000 0.822 66 S CB 1.720 64.931 63.200 0.019 0.000 1.150 66 S HN 2.551 nan 8.310 nan 0.000 0.479 67 G N -0.133 108.674 108.800 0.012 0.000 2.440 67 G HA2 0.462 4.423 3.960 0.001 0.000 0.684 67 G HA3 0.462 4.423 3.960 0.001 0.000 0.684 67 G C -0.592 174.094 174.900 -0.357 0.000 1.309 67 G CA 0.072 45.033 45.100 -0.230 0.000 0.931 67 G HN 2.338 nan 8.290 nan 0.000 0.612 68 S N -1.072 114.228 115.700 -0.667 0.000 2.611 68 S HA 0.958 5.429 4.470 0.001 0.000 0.268 68 S C 1.199 175.523 174.600 -0.460 0.000 1.156 68 S CA 0.716 58.655 58.200 -0.435 0.000 0.817 68 S CB 1.249 64.369 63.200 -0.134 0.000 1.122 68 S HN 3.079 nan 8.310 nan 0.000 0.466 69 G N 1.478 110.205 108.800 -0.122 0.000 3.181 69 G HA2 -0.358 3.602 3.960 0.001 0.000 0.322 69 G HA3 -0.358 3.602 3.960 0.001 0.000 0.322 69 G C 0.880 175.803 174.900 0.038 0.000 1.246 69 G CA 1.736 46.812 45.100 -0.040 0.000 0.989 69 G HN 2.327 nan 8.290 nan 0.000 0.607 70 T N -2.273 112.238 114.554 -0.073 0.000 3.058 70 T HA 0.512 4.863 4.350 0.001 0.000 0.278 70 T C -0.160 174.549 174.700 0.015 0.000 0.974 70 T CA 1.029 63.172 62.100 0.071 0.000 0.893 70 T CB 0.792 69.689 68.868 0.047 0.000 1.138 70 T HN 0.436 nan 8.240 nan 0.000 0.529 71 D N 0.784 120.993 120.400 -0.319 0.000 2.549 71 D HA 0.615 5.256 4.640 0.001 0.000 0.251 71 D C -1.366 174.659 176.300 -0.459 0.000 1.153 71 D CA -0.271 53.608 54.000 -0.201 0.000 0.861 71 D CB 1.132 41.861 40.800 -0.118 0.000 1.207 71 D HN 0.201 nan 8.370 nan 0.000 0.543 72 F N 0.474 120.499 119.950 0.126 0.000 2.561 72 F HA 0.678 5.206 4.527 0.000 0.000 0.321 72 F C 0.439 176.415 175.800 0.294 0.000 1.065 72 F CA -0.726 57.401 58.000 0.211 0.000 0.934 72 F CB 2.385 41.535 39.000 0.250 0.000 1.215 72 F HN -0.041 nan 8.300 nan 0.000 0.471 73 T N 2.879 117.672 114.554 0.398 0.000 2.928 73 T HA 0.502 4.852 4.350 0.001 0.000 0.296 73 T C -1.641 172.968 174.700 -0.151 0.000 1.000 73 T CA -0.432 61.748 62.100 0.133 0.000 0.989 73 T CB 1.539 70.420 68.868 0.021 0.000 1.005 73 T HN 0.461 nan 8.240 nan 0.000 0.442 74 L N 3.674 124.502 121.223 -0.658 0.000 2.287 74 L HA 0.699 5.039 4.340 0.001 0.000 0.287 74 L C -0.431 176.126 176.870 -0.521 0.000 1.022 74 L CA 0.180 54.464 54.840 -0.928 0.000 0.814 74 L CB 1.382 42.314 42.059 -1.878 0.000 1.217 74 L HN 0.590 nan 8.230 nan 0.000 0.420 75 T N 6.551 120.903 114.554 -0.337 0.000 2.792 75 T HA 0.554 4.904 4.350 0.001 0.000 0.280 75 T C -0.124 174.419 174.700 -0.262 0.000 0.990 75 T CA -0.134 61.812 62.100 -0.257 0.000 0.960 75 T CB 0.782 69.543 68.868 -0.179 0.000 0.939 75 T HN 0.409 nan 8.240 nan 0.000 0.439 76 I N 3.305 123.689 120.570 -0.310 0.000 2.330 76 I HA 0.160 4.331 4.170 0.001 0.000 0.286 76 I C 1.670 177.594 176.117 -0.321 0.000 1.025 76 I CA -0.553 60.503 61.300 -0.406 0.000 1.197 76 I CB 1.366 39.098 38.000 -0.447 0.000 1.358 76 I HN 0.744 nan 8.210 nan 0.000 0.467 77 S N 6.106 121.628 115.700 -0.298 0.000 2.370 77 S HA -0.132 4.339 4.470 0.001 0.000 0.226 77 S C 0.887 175.379 174.600 -0.181 0.000 1.033 77 S CA 0.651 58.729 58.200 -0.203 0.000 1.011 77 S CB -0.125 62.974 63.200 -0.168 0.000 0.852 77 S HN 0.796 nan 8.310 nan 0.000 0.457 78 R N 0.056 120.430 120.500 -0.211 0.000 2.512 78 R HA 0.538 4.879 4.340 0.001 0.000 0.291 78 R C -1.529 174.656 176.300 -0.191 0.000 1.097 78 R CA -0.686 55.317 56.100 -0.162 0.000 0.940 78 R CB 0.504 30.738 30.300 -0.109 0.000 1.198 78 R HN 0.187 nan 8.270 nan 0.000 0.429 79 L N 2.883 123.994 121.223 -0.186 0.000 2.456 79 L HA 0.186 4.526 4.340 0.001 0.000 0.272 79 L C 0.451 177.240 176.870 -0.134 0.000 1.189 79 L CA 0.294 54.988 54.840 -0.244 0.000 0.846 79 L CB 0.661 42.514 42.059 -0.344 0.000 1.111 79 L HN 0.587 nan 8.230 nan 0.000 0.475 80 E N 3.583 123.709 120.200 -0.123 0.000 2.235 80 E HA 0.269 4.620 4.350 0.001 0.000 0.265 80 E C -1.864 174.807 176.600 0.119 0.000 0.940 80 E CA -1.848 54.562 56.400 0.016 0.000 0.819 80 E CB 1.335 31.049 29.700 0.022 0.000 1.206 80 E HN 0.268 nan 8.360 nan 0.000 0.409 81 P HA -0.203 nan 4.420 nan 0.000 0.217 81 P C 0.604 178.114 177.300 0.350 0.000 1.151 81 P CA 1.525 64.854 63.100 0.382 0.000 0.849 81 P CB 0.317 32.136 31.700 0.199 0.000 0.787 82 E N -0.654 119.664 120.200 0.196 0.000 2.204 82 E HA -0.161 4.189 4.350 0.001 0.000 0.195 82 E C 1.388 178.087 176.600 0.165 0.000 0.990 82 E CA 1.102 57.600 56.400 0.163 0.000 0.821 82 E CB -0.938 28.840 29.700 0.130 0.000 0.750 82 E HN 0.338 nan 8.360 nan 0.000 0.477 83 D N -0.205 120.260 120.400 0.108 0.000 2.371 83 D HA -0.059 4.581 4.640 0.001 0.000 0.221 83 D C -0.394 175.917 176.300 0.018 0.000 0.986 83 D CA 0.379 54.436 54.000 0.095 0.000 0.899 83 D CB -0.178 40.593 40.800 -0.050 0.000 0.902 83 D HN 0.174 nan 8.370 nan 0.000 0.530 84 F N 1.022 121.073 119.950 0.167 0.000 2.464 84 F HA 0.417 4.944 4.527 0.001 0.000 0.353 84 F C 0.897 176.761 175.800 0.106 0.000 1.191 84 F CA -0.316 57.769 58.000 0.143 0.000 1.147 84 F CB 0.339 39.391 39.000 0.086 0.000 1.294 84 F HN -0.169 nan 8.300 nan 0.000 0.583 85 A N 1.804 124.764 122.820 0.233 0.000 2.506 85 A HA 0.805 5.125 4.320 0.001 0.000 0.305 85 A C -1.553 176.035 177.584 0.006 0.000 1.166 85 A CA -0.743 51.318 52.037 0.041 0.000 0.638 85 A CB 0.724 19.635 19.000 -0.148 0.000 1.336 85 A HN 0.127 nan 8.150 nan 0.000 0.493 86 V N 0.257 120.086 119.914 -0.141 0.000 2.532 86 V HA 0.562 4.683 4.120 0.001 0.000 0.295 86 V C -1.325 174.549 176.094 -0.367 0.000 1.041 86 V CA -0.176 62.033 62.300 -0.153 0.000 0.926 86 V CB 1.068 32.794 31.823 -0.161 0.000 0.992 86 V HN 0.654 nan 8.190 nan 0.000 0.457 87 Y N 3.035 123.230 120.300 -0.174 0.000 2.376 87 Y HA 0.634 5.184 4.550 0.000 0.000 0.340 87 Y C -0.641 175.234 175.900 -0.041 0.000 0.965 87 Y CA -0.718 57.396 58.100 0.023 0.000 1.078 87 Y CB 1.724 40.284 38.460 0.166 0.000 1.193 87 Y HN 0.517 nan 8.280 nan 0.000 0.452 88 Y N 1.939 122.540 120.300 0.502 0.000 2.376 88 Y HA 0.515 5.065 4.550 0.001 0.000 0.340 88 Y C 0.107 176.168 175.900 0.269 0.000 0.965 88 Y CA -1.221 57.116 58.100 0.395 0.000 1.078 88 Y CB 1.414 40.104 38.460 0.383 0.000 1.193 88 Y HN 0.765 nan 8.280 nan 0.000 0.452 89 c N 2.467 121.076 118.600 0.016 0.000 2.364 89 c HA 0.776 5.346 4.570 0.001 0.000 0.356 89 c C -0.551 173.391 174.090 -0.247 0.000 1.201 89 c CA -0.517 55.459 56.329 -0.589 0.000 2.227 89 c CB 1.091 42.881 42.510 -1.200 0.000 2.387 89 c HN 0.915 nan 8.230 nan 0.000 0.546 90 Q N 1.872 121.443 119.800 -0.382 0.000 2.289 90 Q HA 0.483 4.824 4.340 0.001 0.000 0.270 90 Q C -1.516 174.300 176.000 -0.306 0.000 1.038 90 Q CA -0.120 55.408 55.803 -0.460 0.000 0.812 90 Q CB 2.103 30.436 28.738 -0.676 0.000 1.300 90 Q HN 0.950 nan 8.270 nan 0.000 0.427 91 Q N 2.292 121.926 119.800 -0.276 0.000 2.282 91 Q HA 0.380 4.720 4.340 0.001 0.000 0.260 91 Q C -1.269 174.693 176.000 -0.062 0.000 0.964 91 Q CA -0.380 55.294 55.803 -0.215 0.000 0.880 91 Q CB 0.798 29.393 28.738 -0.239 0.000 1.286 91 Q HN 0.667 nan 8.270 nan 0.000 0.445 92 Y N -0.500 119.695 120.300 -0.175 0.000 2.658 92 Y HA 0.661 5.211 4.550 0.000 0.000 0.273 92 Y C 0.568 176.423 175.900 -0.076 0.000 0.992 92 Y CA -0.972 57.058 58.100 -0.117 0.000 1.105 92 Y CB 0.452 38.852 38.460 -0.100 0.000 1.188 92 Y HN 0.728 nan 8.280 nan 0.000 0.616 93 G N 0.915 109.586 108.800 -0.215 0.000 3.337 93 G HA2 0.328 4.288 3.960 0.001 0.000 0.246 93 G HA3 0.328 4.288 3.960 0.001 0.000 0.246 93 G C -0.104 174.751 174.900 -0.076 0.000 1.131 93 G CA 0.032 45.023 45.100 -0.181 0.000 0.773 93 G HN 0.545 nan 8.290 nan 0.000 0.544 94 Q N -2.581 117.196 119.800 -0.039 0.000 2.590 94 Q HA 0.466 4.806 4.340 0.001 0.000 0.295 94 Q C 0.247 176.250 176.000 0.004 0.000 0.973 94 Q CA -0.655 55.139 55.803 -0.016 0.000 0.768 94 Q CB 0.739 29.465 28.738 -0.020 0.000 1.479 94 Q HN -0.113 nan 8.270 nan 0.000 0.419 95 S N -0.188 115.515 115.700 0.006 0.000 2.382 95 S HA -0.085 4.386 4.470 0.001 0.000 0.228 95 S C 0.753 175.359 174.600 0.010 0.000 1.027 95 S CA 0.879 59.085 58.200 0.011 0.000 0.991 95 S CB -0.173 63.032 63.200 0.007 0.000 0.823 95 S HN 0.479 nan 8.310 nan 0.000 0.469 96 L N 2.722 123.948 121.223 0.004 0.000 2.334 96 L HA 0.384 4.725 4.340 0.001 0.000 0.286 96 L C 0.182 177.051 176.870 -0.002 0.000 1.108 96 L CA -0.127 54.715 54.840 0.003 0.000 0.875 96 L CB -0.254 41.806 42.059 0.002 0.000 1.246 96 L HN -0.069 nan 8.230 nan 0.000 0.439 97 S N 3.168 118.868 115.700 0.001 0.000 2.592 97 S HA 0.726 5.196 4.470 0.001 0.000 0.271 97 S C -0.001 174.581 174.600 -0.030 0.000 1.326 97 S CA 0.094 58.280 58.200 -0.023 0.000 1.024 97 S CB 0.285 63.468 63.200 -0.028 0.000 0.921 97 S HN 0.832 nan 8.310 nan 0.000 0.527 98 T N 1.330 115.833 114.554 -0.086 0.000 2.923 98 T HA 0.635 4.985 4.350 0.001 0.000 0.311 98 T C -1.044 173.572 174.700 -0.140 0.000 1.183 98 T CA -0.639 61.440 62.100 -0.036 0.000 1.020 98 T CB 0.639 69.503 68.868 -0.006 0.000 1.165 98 T HN 0.347 nan 8.240 nan 0.000 0.482 99 F N 0.688 120.619 119.950 -0.031 0.000 2.432 99 F HA 0.702 5.230 4.527 0.001 0.000 0.329 99 F C 1.336 177.146 175.800 0.016 0.000 1.076 99 F CA -0.193 57.795 58.000 -0.021 0.000 1.018 99 F CB 1.605 40.559 39.000 -0.077 0.000 1.201 99 F HN 1.017 nan 8.300 nan 0.000 0.489 100 G N 0.569 109.519 108.800 0.250 0.000 2.616 100 G HA2 0.317 4.277 3.960 0.001 0.000 0.268 100 G HA3 0.317 4.277 3.960 0.001 0.000 0.268 100 G C 0.024 175.112 174.900 0.313 0.000 1.213 100 G CA -0.510 44.715 45.100 0.208 0.000 0.926 100 G HN 0.675 nan 8.290 nan 0.000 0.523 101 Q N -0.599 119.341 119.800 0.234 0.000 2.378 101 Q HA 0.374 4.715 4.340 0.001 0.000 0.205 101 Q C 1.118 177.300 176.000 0.302 0.000 0.954 101 Q CA 0.551 56.500 55.803 0.243 0.000 0.901 101 Q CB -0.012 28.814 28.738 0.147 0.000 0.981 101 Q HN 1.340 nan 8.270 nan 0.000 0.483 102 G N -0.582 108.332 108.800 0.189 0.000 2.784 102 G HA2 -0.067 3.893 3.960 0.001 0.000 0.686 102 G HA3 -0.067 3.893 3.960 0.001 0.000 0.686 102 G C -0.751 174.114 174.900 -0.058 0.000 1.156 102 G CA -0.564 44.413 45.100 -0.206 0.000 0.757 102 G HN 0.013 nan 8.290 nan 0.000 0.642 103 T N 2.260 116.802 114.554 -0.020 0.000 2.779 103 T HA 0.554 4.904 4.350 0.001 0.000 0.280 103 T C 0.319 175.075 174.700 0.093 0.000 0.987 103 T CA -0.455 61.690 62.100 0.075 0.000 0.966 103 T CB 1.501 70.453 68.868 0.139 0.000 0.933 103 T HN 0.656 nan 8.240 nan 0.000 0.442 104 K N 3.074 123.525 120.400 0.084 0.000 2.211 104 K HA 0.526 4.846 4.320 0.001 0.000 0.275 104 K C -1.008 175.683 176.600 0.151 0.000 1.024 104 K CA -0.563 55.792 56.287 0.113 0.000 0.887 104 K CB 0.762 33.310 32.500 0.080 0.000 1.084 104 K HN 0.318 nan 8.250 nan 0.000 0.463 105 V N 5.117 125.165 119.914 0.223 0.000 2.318 105 V HA 0.191 4.311 4.120 0.001 0.000 0.271 105 V C -0.152 176.161 176.094 0.365 0.000 1.030 105 V CA -0.575 61.862 62.300 0.228 0.000 0.844 105 V CB 0.866 32.782 31.823 0.155 0.000 1.015 105 V HN 0.841 nan 8.190 nan 0.000 0.460 106 E N 2.674 123.050 120.200 0.293 0.000 2.267 106 E HA 0.504 4.855 4.350 0.001 0.000 0.258 106 E C -0.808 175.914 176.600 0.202 0.000 1.074 106 E CA -0.867 55.673 56.400 0.234 0.000 0.915 106 E CB 2.057 31.817 29.700 0.101 0.000 1.186 106 E HN 0.389 nan 8.360 nan 0.000 0.439 107 V N 2.251 122.072 119.914 -0.155 0.000 2.427 107 V HA 0.018 4.138 4.120 0.001 0.000 0.268 107 V C 0.234 176.262 176.094 -0.109 0.000 1.046 107 V CA -0.214 61.860 62.300 -0.376 0.000 0.970 107 V CB 0.509 31.991 31.823 -0.568 0.000 1.001 107 V HN 0.543 nan 8.190 nan 0.000 0.476 108 K N 4.834 125.222 120.400 -0.020 0.000 2.402 108 K HA 0.404 4.724 4.320 0.001 0.000 0.279 108 K C -0.550 176.033 176.600 -0.029 0.000 1.082 108 K CA 0.440 56.729 56.287 0.004 0.000 1.080 108 K CB -0.150 32.372 32.500 0.036 0.000 0.899 108 K HN 0.680 nan 8.250 nan 0.000 0.469 109 L N 0.000 121.209 121.223 -0.024 0.000 2.949 109 L HA 0.000 4.340 4.340 0.001 0.000 0.249 109 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 109 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502