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 1mhp_1_Y DATA FIRST_RESID 2 DATA SEQUENCE IQLTQSPSSL SASVGDRVTI TcSASSSVNH MFWYQQKPGK APKPWIYLTS DATA SEQUENCE NLASGVPSRF SGSGSGTDYT LTISSLQPED FATYYcQQWS GNPWTFGQGT DATA SEQUENCE KVEIK 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.162 176.117 0.075 0.000 1.063 2 I CA 0.000 61.344 61.300 0.073 0.000 1.566 2 I CB 0.000 38.054 38.000 0.090 0.000 1.214 3 Q N 5.285 125.128 119.800 0.071 0.000 2.316 3 Q HA 0.666 5.006 4.340 0.000 0.000 0.264 3 Q C -1.896 174.149 176.000 0.075 0.000 0.987 3 Q CA -0.837 55.010 55.803 0.074 0.000 0.852 3 Q CB 1.960 30.738 28.738 0.067 0.000 1.287 3 Q HN 0.479 nan 8.270 nan 0.000 0.448 4 L N 3.128 124.399 121.223 0.080 0.000 2.287 4 L HA 0.438 4.778 4.340 0.000 0.000 0.287 4 L C -0.213 176.712 176.870 0.090 0.000 1.022 4 L CA 0.051 54.936 54.840 0.074 0.000 0.814 4 L CB 1.708 43.796 42.059 0.048 0.000 1.217 4 L HN 0.658 nan 8.230 nan 0.000 0.420 5 T N 3.515 118.122 114.554 0.089 0.000 2.833 5 T HA 0.537 4.887 4.350 0.000 0.000 0.297 5 T C -0.330 174.435 174.700 0.108 0.000 1.015 5 T CA -0.602 61.555 62.100 0.096 0.000 0.963 5 T CB 0.446 69.363 68.868 0.082 0.000 0.955 5 T HN 0.601 nan 8.240 nan 0.000 0.449 6 Q N 2.470 122.344 119.800 0.123 0.000 2.260 6 Q HA 0.685 5.026 4.340 0.000 0.000 0.238 6 Q C -0.371 175.705 176.000 0.126 0.000 0.948 6 Q CA -0.925 54.970 55.803 0.153 0.000 0.895 6 Q CB 1.570 30.421 28.738 0.188 0.000 1.218 6 Q HN 0.855 nan 8.270 nan 0.000 0.470 7 S N -0.250 115.528 115.700 0.131 0.000 2.543 7 S HA 0.526 4.996 4.470 0.000 0.000 0.273 7 S C -2.864 171.785 174.600 0.082 0.000 1.152 7 S CA -1.317 56.938 58.200 0.093 0.000 0.910 7 S CB 1.771 65.016 63.200 0.076 0.000 1.105 7 S HN 0.379 nan 8.310 nan 0.000 0.465 8 P HA 0.334 nan 4.420 nan 0.000 0.274 8 P C 0.292 177.631 177.300 0.064 0.000 1.260 8 P CA -0.448 62.684 63.100 0.054 0.000 0.793 8 P CB 0.614 32.339 31.700 0.041 0.000 1.048 9 S N -1.537 114.196 115.700 0.055 0.000 2.458 9 S HA 0.058 4.528 4.470 0.000 0.000 0.223 9 S C 1.066 175.692 174.600 0.044 0.000 1.019 9 S CA 0.477 58.709 58.200 0.053 0.000 0.937 9 S CB -0.096 63.133 63.200 0.048 0.000 0.788 9 S HN 0.620 nan 8.310 nan 0.000 0.511 10 S N 0.448 116.174 115.700 0.043 0.000 2.546 10 S HA 0.740 5.210 4.470 0.000 0.000 0.274 10 S C -2.039 172.587 174.600 0.044 0.000 1.121 10 S CA -0.875 57.350 58.200 0.042 0.000 0.887 10 S CB 1.291 64.512 63.200 0.034 0.000 1.094 10 S HN 0.311 nan 8.310 nan 0.000 0.474 11 L N 0.855 122.109 121.223 0.053 0.000 2.592 11 L HA 0.791 5.131 4.340 0.000 0.000 0.258 11 L C -0.901 176.011 176.870 0.070 0.000 0.926 11 L CA -0.473 54.397 54.840 0.051 0.000 0.885 11 L CB 1.432 43.517 42.059 0.043 0.000 1.380 11 L HN 0.441 nan 8.230 nan 0.000 0.415 12 S N 1.566 117.300 115.700 0.056 0.000 2.454 12 S HA 0.983 5.453 4.470 0.000 0.000 0.306 12 S C -0.447 174.198 174.600 0.074 0.000 1.100 12 S CA 0.327 58.565 58.200 0.063 0.000 1.087 12 S CB 1.105 64.320 63.200 0.025 0.000 1.019 12 S HN 1.421 nan 8.310 nan 0.000 0.480 13 A N 2.935 125.832 122.820 0.129 0.000 2.572 13 A HA 0.792 5.112 4.320 0.000 0.000 0.295 13 A C -0.393 177.297 177.584 0.176 0.000 1.072 13 A CA -0.775 51.338 52.037 0.125 0.000 0.691 13 A CB 1.425 20.491 19.000 0.109 0.000 1.291 13 A HN 0.996 nan 8.150 nan 0.000 0.404 14 S N 0.331 116.102 115.700 0.117 0.000 2.617 14 S HA 0.624 5.094 4.470 0.000 0.000 0.283 14 S C 0.328 175.020 174.600 0.154 0.000 1.189 14 S CA -0.182 58.089 58.200 0.119 0.000 1.036 14 S CB 0.941 64.172 63.200 0.051 0.000 1.014 14 S HN 1.934 nan 8.310 nan 0.000 0.522 15 V N 0.280 120.302 119.914 0.181 0.000 2.752 15 V HA 0.450 4.570 4.120 0.000 0.000 0.306 15 V C 1.556 177.682 176.094 0.053 0.000 1.099 15 V CA 0.416 62.800 62.300 0.139 0.000 1.240 15 V CB -1.029 30.867 31.823 0.122 0.000 0.887 15 V HN 1.903 nan 8.190 nan 0.000 0.499 16 G N 2.314 111.119 108.800 0.008 0.000 2.241 16 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 16 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 16 G C -0.100 174.781 174.900 -0.033 0.000 0.998 16 G CA 0.202 45.291 45.100 -0.018 0.000 0.621 16 G HN 0.884 nan 8.290 nan 0.000 0.519 17 D N 0.070 120.457 120.400 -0.022 0.000 2.357 17 D HA 0.493 5.133 4.640 0.000 0.000 0.242 17 D C 0.772 177.027 176.300 -0.075 0.000 1.153 17 D CA -0.097 53.883 54.000 -0.033 0.000 0.918 17 D CB 0.664 41.460 40.800 -0.006 0.000 1.181 17 D HN 0.444 nan 8.370 nan 0.000 0.435 18 R N 0.821 121.276 120.500 -0.075 0.000 2.255 18 R HA 0.463 4.803 4.340 0.000 0.000 0.326 18 R C -1.368 174.870 176.300 -0.104 0.000 0.986 18 R CA -0.554 55.484 56.100 -0.104 0.000 0.847 18 R CB 0.511 30.758 30.300 -0.088 0.000 1.111 18 R HN 0.144 nan 8.270 nan 0.000 0.452 19 V N 3.373 123.200 119.914 -0.145 0.000 2.547 19 V HA 0.480 4.600 4.120 0.000 0.000 0.299 19 V C -0.258 175.745 176.094 -0.153 0.000 1.040 19 V CA -0.627 61.591 62.300 -0.137 0.000 0.913 19 V CB 2.101 33.825 31.823 -0.165 0.000 0.992 19 V HN 0.816 nan 8.190 nan 0.000 0.449 20 T N 5.268 119.752 114.554 -0.117 0.000 3.008 20 T HA 0.527 4.877 4.350 0.000 0.000 0.328 20 T C -0.383 174.267 174.700 -0.083 0.000 1.020 20 T CA -0.146 61.885 62.100 -0.116 0.000 1.043 20 T CB 0.440 69.260 68.868 -0.081 0.000 1.010 20 T HN 0.390 nan 8.240 nan 0.000 0.466 21 I N 2.681 123.178 120.570 -0.122 0.000 2.428 21 I HA 0.335 4.505 4.170 0.000 0.000 0.289 21 I C 0.558 176.724 176.117 0.081 0.000 1.019 21 I CA -0.395 60.891 61.300 -0.023 0.000 1.351 21 I CB 1.217 39.194 38.000 -0.039 0.000 1.412 21 I HN 0.399 nan 8.210 nan 0.000 0.513 22 T N 5.062 119.714 114.554 0.164 0.000 2.797 22 T HA 0.257 4.607 4.350 0.000 0.000 0.279 22 T C -0.822 174.056 174.700 0.297 0.000 0.991 22 T CA -0.344 61.886 62.100 0.216 0.000 0.979 22 T CB 1.234 70.176 68.868 0.123 0.000 0.943 22 T HN 0.660 nan 8.240 nan 0.000 0.444 23 c N 3.944 122.762 118.600 0.363 0.000 2.301 23 c HA 0.705 5.275 4.570 0.000 0.000 0.323 23 c C 0.010 174.225 174.090 0.208 0.000 1.265 23 c CA -0.416 56.065 56.329 0.254 0.000 1.503 23 c CB -0.777 41.815 42.510 0.136 0.000 2.195 23 c HN 0.875 nan 8.230 nan 0.000 0.477 24 S N 3.975 119.764 115.700 0.148 0.000 2.451 24 S HA 0.789 5.259 4.470 0.000 0.000 0.301 24 S C -0.163 174.506 174.600 0.115 0.000 1.116 24 S CA -0.414 57.863 58.200 0.129 0.000 1.093 24 S CB 1.524 64.782 63.200 0.097 0.000 1.017 24 S HN 1.089 nan 8.310 nan 0.000 0.482 25 A N 1.903 124.799 122.820 0.128 0.000 2.304 25 A HA 0.587 4.907 4.320 0.000 0.000 0.323 25 A C 1.201 178.840 177.584 0.093 0.000 1.195 25 A CA -0.600 51.502 52.037 0.109 0.000 0.826 25 A CB 0.564 19.641 19.000 0.128 0.000 1.184 25 A HN 0.906 nan 8.150 nan 0.000 0.496 26 S N 1.606 117.353 115.700 0.079 0.000 2.402 26 S HA -0.059 4.411 4.470 0.000 0.000 0.233 26 S C 0.823 175.463 174.600 0.067 0.000 1.030 26 S CA 1.614 59.853 58.200 0.067 0.000 1.003 26 S CB -0.319 62.917 63.200 0.060 0.000 0.813 26 S HN 0.703 nan 8.310 nan 0.000 0.477 27 S N 0.934 116.681 115.700 0.079 0.000 2.599 27 S HA 0.630 5.101 4.470 0.000 0.000 0.287 27 S C -0.402 174.259 174.600 0.103 0.000 1.105 27 S CA -0.612 57.636 58.200 0.080 0.000 0.899 27 S CB 2.009 65.254 63.200 0.075 0.000 1.100 27 S HN 0.619 nan 8.310 nan 0.000 0.482 28 S N 0.782 116.542 115.700 0.100 0.000 2.572 28 S HA 0.597 5.067 4.470 0.000 0.000 0.279 28 S C 0.042 174.736 174.600 0.156 0.000 1.341 28 S CA -0.569 57.707 58.200 0.127 0.000 1.043 28 S CB 0.224 63.482 63.200 0.096 0.000 0.887 28 S HN 1.102 nan 8.310 nan 0.000 0.516 29 V N -0.074 119.968 119.914 0.214 0.000 3.049 29 V HA 0.529 4.649 4.120 0.000 0.000 0.309 29 V C 0.627 176.876 176.094 0.258 0.000 1.148 29 V CA -0.915 61.516 62.300 0.218 0.000 0.990 29 V CB 1.724 33.647 31.823 0.167 0.000 1.039 29 V HN 0.926 nan 8.190 nan 0.000 0.430 30 N N 0.634 119.499 118.700 0.275 0.000 2.331 30 N HA -0.013 4.728 4.740 0.000 0.000 0.180 30 N C 0.312 175.923 175.510 0.170 0.000 1.019 30 N CA 1.115 54.335 53.050 0.283 0.000 0.881 30 N CB -0.181 38.550 38.487 0.407 0.000 0.972 30 N HN 0.923 nan 8.380 nan 0.000 0.435 31 H N -1.819 117.267 119.070 0.027 0.000 2.942 31 H HA 0.621 5.177 4.556 0.000 0.000 0.316 31 H C -1.306 173.565 175.328 -0.762 0.000 1.323 31 H CA -0.742 55.119 56.048 -0.312 0.000 1.144 31 H CB 1.436 30.950 29.762 -0.413 0.000 1.866 31 H HN -0.027 nan 8.280 nan 0.000 0.545 32 M N 1.007 120.082 119.600 -0.875 0.000 2.421 32 M HA 0.535 5.015 4.480 0.000 0.000 0.287 32 M C -2.117 173.655 176.300 -0.879 0.000 1.183 32 M CA -0.480 54.291 55.300 -0.882 0.000 0.916 32 M CB 1.376 33.297 32.600 -1.130 0.000 1.701 32 M HN 0.386 nan 8.290 nan 0.000 0.470 33 F N 1.596 121.166 119.950 -0.633 0.000 2.561 33 F HA 0.807 5.334 4.527 0.000 0.000 0.321 33 F C -1.329 174.076 175.800 -0.658 0.000 1.065 33 F CA -0.275 57.412 58.000 -0.522 0.000 0.934 33 F CB 1.645 40.307 39.000 -0.563 0.000 1.215 33 F HN 0.517 nan 8.300 nan 0.000 0.471 34 W N 1.038 122.234 121.300 -0.174 0.000 2.915 34 W HA 0.651 5.311 4.660 0.000 0.000 0.337 34 W C -1.639 174.753 176.519 -0.212 0.000 1.102 34 W CA -0.856 56.455 57.345 -0.057 0.000 1.224 34 W CB 1.241 30.773 29.460 0.120 0.000 1.416 34 W HN 0.258 nan 8.180 nan 0.000 0.503 35 Y N 1.115 121.718 120.300 0.505 0.000 2.485 35 Y HA 0.393 4.943 4.550 0.000 0.000 0.345 35 Y C -0.055 175.930 175.900 0.141 0.000 0.998 35 Y CA -1.344 56.962 58.100 0.345 0.000 1.059 35 Y CB 2.248 40.885 38.460 0.294 0.000 1.234 35 Y HN 0.300 nan 8.280 nan 0.000 0.461 36 Q N 3.343 123.132 119.800 -0.019 0.000 2.333 36 Q HA 0.325 4.665 4.340 0.000 0.000 0.265 36 Q C -1.526 174.272 176.000 -0.337 0.000 0.989 36 Q CA -0.801 54.613 55.803 -0.648 0.000 0.842 36 Q CB 1.738 29.557 28.738 -1.532 0.000 1.262 36 Q HN 0.835 nan 8.270 nan 0.000 0.451 37 Q N 4.124 123.764 119.800 -0.267 0.000 2.333 37 Q HA 0.360 4.700 4.340 0.000 0.000 0.268 37 Q C -1.357 174.551 176.000 -0.153 0.000 1.007 37 Q CA -0.556 55.185 55.803 -0.103 0.000 0.810 37 Q CB 1.348 30.143 28.738 0.094 0.000 1.264 37 Q HN 0.490 nan 8.270 nan 0.000 0.452 38 K N 4.520 124.849 120.400 -0.118 0.000 2.130 38 K HA 0.413 4.734 4.320 0.000 0.000 0.268 38 K C -2.494 174.086 176.600 -0.033 0.000 0.983 38 K CA -1.975 54.264 56.287 -0.079 0.000 0.893 38 K CB 1.074 33.539 32.500 -0.058 0.000 1.066 38 K HN 0.457 nan 8.250 nan 0.000 0.450 39 P HA -0.168 nan 4.420 nan 0.000 0.259 39 P C 0.625 177.922 177.300 -0.004 0.000 1.155 39 P CA 1.346 64.444 63.100 -0.004 0.000 0.759 39 P CB 0.226 31.927 31.700 0.003 0.000 0.753 40 G N 1.832 110.629 108.800 -0.005 0.000 2.184 40 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 40 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 40 G C 0.120 175.015 174.900 -0.009 0.000 0.975 40 G CA 0.178 45.275 45.100 -0.007 0.000 0.642 40 G HN 0.556 nan 8.290 nan 0.000 0.536 41 K N -0.155 120.238 120.400 -0.012 0.000 2.352 41 K HA 0.784 5.104 4.320 0.000 0.000 0.240 41 K C 0.336 176.922 176.600 -0.022 0.000 1.017 41 K CA -0.333 55.946 56.287 -0.013 0.000 0.851 41 K CB 1.964 34.460 32.500 -0.007 0.000 1.261 41 K HN 0.445 nan 8.250 nan 0.000 0.451 42 A N 1.829 124.636 122.820 -0.021 0.000 2.332 42 A HA 0.422 4.742 4.320 0.000 0.000 0.258 42 A C -2.302 175.266 177.584 -0.026 0.000 1.087 42 A CA -1.156 50.859 52.037 -0.037 0.000 0.802 42 A CB -0.401 18.580 19.000 -0.032 0.000 1.042 42 A HN 0.359 nan 8.150 nan 0.000 0.489 43 P HA 0.211 nan 4.420 nan 0.000 0.269 43 P C -0.627 176.722 177.300 0.082 0.000 1.217 43 P CA 0.136 63.236 63.100 -0.000 0.000 0.783 43 P CB 0.398 32.038 31.700 -0.099 0.000 0.898 44 K N 2.055 122.566 120.400 0.184 0.000 2.443 44 K HA 0.413 4.734 4.320 0.000 0.000 0.252 44 K C -2.669 174.213 176.600 0.470 0.000 0.933 44 K CA -2.317 54.134 56.287 0.274 0.000 0.792 44 K CB 1.585 34.233 32.500 0.246 0.000 1.185 44 K HN 0.219 nan 8.250 nan 0.000 0.425 45 P HA -0.091 nan 4.420 nan 0.000 0.263 45 P C -0.471 177.055 177.300 0.375 0.000 1.195 45 P CA 0.200 63.509 63.100 0.348 0.000 0.762 45 P CB 0.402 32.223 31.700 0.202 0.000 0.799 46 W N 4.401 125.695 121.300 -0.009 0.000 3.298 46 W HA 0.303 4.963 4.660 0.000 0.000 0.239 46 W C -0.239 176.289 176.519 0.015 0.000 1.082 46 W CA 0.131 57.465 57.345 -0.018 0.000 1.711 46 W CB 0.652 30.102 29.460 -0.017 0.000 0.944 46 W HN 0.136 nan 8.180 nan 0.000 0.712 47 I N 1.684 122.390 120.570 0.227 0.000 2.534 47 I HA 0.148 4.318 4.170 0.000 0.000 0.286 47 I C -0.981 175.215 176.117 0.132 0.000 1.094 47 I CA -1.043 60.334 61.300 0.128 0.000 1.055 47 I CB 1.568 39.653 38.000 0.143 0.000 1.225 47 I HN -0.157 nan 8.210 nan 0.000 0.435 48 Y N 5.005 125.241 120.300 -0.107 0.000 2.602 48 Y HA 0.660 5.210 4.550 0.000 0.000 0.330 48 Y C 0.411 176.026 175.900 -0.475 0.000 1.114 48 Y CA -1.884 56.073 58.100 -0.238 0.000 1.182 48 Y CB 0.542 39.017 38.460 0.024 0.000 1.305 48 Y HN 0.298 nan 8.280 nan 0.000 0.502 49 L N 1.947 122.626 121.223 -0.907 0.000 3.854 49 L HA -0.361 3.979 4.340 0.000 0.000 0.460 49 L C 0.880 177.598 176.870 -0.253 0.000 1.228 49 L CA 1.785 56.284 54.840 -0.568 0.000 0.760 49 L CB -3.048 38.832 42.059 -0.297 0.000 1.597 49 L HN 1.188 nan 8.230 nan 0.000 0.852 50 T N -2.624 111.682 114.554 -0.412 0.000 12.940 50 T HA -0.356 3.994 4.350 0.000 0.000 0.419 50 T C 1.080 175.735 174.700 -0.074 0.000 1.444 50 T CA 2.786 64.794 62.100 -0.153 0.000 2.373 50 T CB -0.909 67.920 68.868 -0.065 0.000 2.821 50 T HN 0.713 nan 8.240 nan 0.000 0.696 51 S N 0.935 116.546 115.700 -0.149 0.000 2.549 51 S HA 0.236 4.706 4.470 0.000 0.000 0.225 51 S C 0.345 174.804 174.600 -0.236 0.000 1.039 51 S CA -0.393 57.721 58.200 -0.144 0.000 0.942 51 S CB 0.169 63.305 63.200 -0.106 0.000 0.881 51 S HN 0.574 nan 8.310 nan 0.000 0.503 52 N N 2.855 121.301 118.700 -0.424 0.000 2.440 52 N HA 0.191 4.931 4.740 0.000 0.000 0.265 52 N C -0.583 174.643 175.510 -0.474 0.000 1.239 52 N CA 0.357 53.031 53.050 -0.626 0.000 0.909 52 N CB 0.543 38.194 38.487 -1.393 0.000 1.066 52 N HN 0.441 nan 8.380 nan 0.000 0.474 53 L N 2.019 123.107 121.223 -0.225 0.000 2.371 53 L HA 0.295 4.636 4.340 0.000 0.000 0.272 53 L C 1.379 178.270 176.870 0.036 0.000 1.124 53 L CA -0.617 54.138 54.840 -0.141 0.000 0.816 53 L CB 0.742 42.703 42.059 -0.164 0.000 1.129 53 L HN 0.483 nan 8.230 nan 0.000 0.448 54 A N 2.297 125.102 122.820 -0.026 0.000 2.250 54 A HA 0.023 4.343 4.320 0.000 0.000 0.284 54 A C 1.538 179.083 177.584 -0.065 0.000 1.269 54 A CA 0.740 52.782 52.037 0.008 0.000 0.834 54 A CB -0.052 18.883 19.000 -0.108 0.000 1.146 54 A HN 0.778 nan 8.150 nan 0.000 0.509 55 S N -1.756 113.897 115.700 -0.077 0.000 2.362 55 S HA 0.022 4.492 4.470 0.000 0.000 0.221 55 S C 1.854 176.393 174.600 -0.102 0.000 1.032 55 S CA 1.557 59.718 58.200 -0.065 0.000 0.973 55 S CB -0.668 62.507 63.200 -0.041 0.000 0.849 55 S HN 1.006 nan 8.310 nan 0.000 0.465 56 G N 0.968 109.686 108.800 -0.136 0.000 2.430 56 G HA2 0.056 4.016 3.960 0.000 0.000 0.216 56 G HA3 0.056 4.016 3.960 0.000 0.000 0.216 56 G C 0.382 175.132 174.900 -0.249 0.000 1.146 56 G CA 0.293 45.314 45.100 -0.133 0.000 0.793 56 G HN 0.404 nan 8.290 nan 0.000 0.537 57 V N 4.003 123.567 119.914 -0.584 0.000 2.621 57 V HA 0.028 4.148 4.120 0.000 0.000 0.300 57 V C -1.382 174.562 176.094 -0.251 0.000 1.031 57 V CA -0.950 60.852 62.300 -0.830 0.000 1.210 57 V CB -0.144 30.912 31.823 -1.278 0.000 0.864 57 V HN 0.268 nan 8.190 nan 0.000 0.477 58 P HA 0.080 nan 4.420 nan 0.000 0.268 58 P C 0.951 178.307 177.300 0.093 0.000 1.205 58 P CA 0.005 63.162 63.100 0.094 0.000 0.771 58 P CB 0.821 32.627 31.700 0.176 0.000 0.858 59 S N 2.904 118.617 115.700 0.021 0.000 2.528 59 S HA -0.210 4.260 4.470 0.000 0.000 0.244 59 S C 1.513 176.103 174.600 -0.017 0.000 0.982 59 S CA 0.714 58.912 58.200 -0.003 0.000 0.953 59 S CB -0.865 62.323 63.200 -0.021 0.000 0.754 59 S HN 0.627 nan 8.310 nan 0.000 0.529 60 R N -0.483 119.994 120.500 -0.038 0.000 2.235 60 R HA 0.219 4.559 4.340 0.000 0.000 0.213 60 R C -0.071 176.104 176.300 -0.208 0.000 1.059 60 R CA 0.199 56.212 56.100 -0.145 0.000 0.997 60 R CB -0.521 29.647 30.300 -0.219 0.000 0.884 60 R HN 0.404 nan 8.270 nan 0.000 0.462 61 F N 2.005 121.913 119.950 -0.069 0.000 2.399 61 F HA 0.249 4.776 4.527 0.000 0.000 0.342 61 F C 0.498 176.224 175.800 -0.124 0.000 1.106 61 F CA 0.031 57.983 58.000 -0.079 0.000 1.196 61 F CB 1.511 40.495 39.000 -0.027 0.000 1.163 61 F HN 0.090 nan 8.300 nan 0.000 0.547 62 S N 1.194 116.934 115.700 0.067 0.000 2.533 62 S HA 0.822 5.292 4.470 0.000 0.000 0.271 62 S C -0.772 173.768 174.600 -0.099 0.000 1.143 62 S CA -0.883 57.294 58.200 -0.038 0.000 0.891 62 S CB 1.466 64.627 63.200 -0.065 0.000 1.105 62 S HN 0.938 nan 8.310 nan 0.000 0.468 63 G N -0.024 108.714 108.800 -0.105 0.000 2.498 63 G HA2 0.801 4.762 3.960 0.000 0.000 0.312 63 G HA3 0.801 4.762 3.960 0.000 0.000 0.312 63 G C -0.930 173.954 174.900 -0.026 0.000 1.230 63 G CA -0.711 44.323 45.100 -0.110 0.000 0.968 63 G HN 1.232 nan 8.290 nan 0.000 0.481 64 S N -1.316 114.417 115.700 0.055 0.000 2.615 64 S HA 0.864 5.334 4.470 0.000 0.000 0.268 64 S C -0.238 174.413 174.600 0.085 0.000 1.146 64 S CA 0.789 59.014 58.200 0.042 0.000 0.818 64 S CB 1.209 64.392 63.200 -0.028 0.000 1.111 64 S HN 2.602 nan 8.310 nan 0.000 0.465 65 G N 0.885 109.633 108.800 -0.087 0.000 2.359 65 G HA2 0.490 4.450 3.960 0.000 0.000 0.303 65 G HA3 0.490 4.450 3.960 0.000 0.000 0.303 65 G C -0.748 173.734 174.900 -0.695 0.000 1.293 65 G CA 0.498 45.330 45.100 -0.448 0.000 0.964 65 G HN 2.214 nan 8.290 nan 0.000 0.531 66 S N -2.247 112.755 115.700 -1.165 0.000 2.645 66 S HA 0.814 5.284 4.470 0.000 0.000 0.268 66 S C 1.201 175.523 174.600 -0.463 0.000 1.110 66 S CA 0.657 58.470 58.200 -0.646 0.000 0.823 66 S CB 0.937 63.980 63.200 -0.260 0.000 1.091 66 S HN 2.988 nan 8.310 nan 0.000 0.466 67 G N 1.644 110.391 108.800 -0.089 0.000 2.698 67 G HA2 -0.391 3.569 3.960 0.000 0.000 0.337 67 G HA3 -0.391 3.569 3.960 0.000 0.000 0.337 67 G C 1.004 175.963 174.900 0.099 0.000 1.196 67 G CA 2.257 47.365 45.100 0.013 0.000 0.965 67 G HN 2.342 nan 8.290 nan 0.000 0.550 68 T N -2.540 112.033 114.554 0.032 0.000 3.010 68 T HA 0.408 4.758 4.350 0.000 0.000 0.257 68 T C 0.150 174.903 174.700 0.089 0.000 1.020 68 T CA 1.044 63.202 62.100 0.098 0.000 0.938 68 T CB 0.572 69.480 68.868 0.067 0.000 1.049 68 T HN 0.456 nan 8.240 nan 0.000 0.522 69 D N 0.920 121.283 120.400 -0.062 0.000 2.481 69 D HA 0.430 5.070 4.640 0.000 0.000 0.246 69 D C -1.421 174.740 176.300 -0.232 0.000 1.109 69 D CA -0.322 53.651 54.000 -0.046 0.000 0.845 69 D CB 1.666 42.439 40.800 -0.044 0.000 1.160 69 D HN 0.258 nan 8.370 nan 0.000 0.534 70 Y N 0.171 120.534 120.300 0.105 0.000 2.598 70 Y HA 0.510 5.060 4.550 0.000 0.000 0.340 70 Y C 0.727 176.789 175.900 0.271 0.000 1.038 70 Y CA -0.576 57.625 58.100 0.168 0.000 1.100 70 Y CB 2.367 40.934 38.460 0.179 0.000 1.281 70 Y HN 0.202 nan 8.280 nan 0.000 0.488 71 T N 0.030 114.832 114.554 0.414 0.000 2.923 71 T HA 0.581 4.931 4.350 0.000 0.000 0.311 71 T C -2.049 172.568 174.700 -0.139 0.000 1.183 71 T CA -0.787 61.430 62.100 0.195 0.000 1.020 71 T CB 1.562 70.454 68.868 0.040 0.000 1.165 71 T HN 0.483 nan 8.240 nan 0.000 0.482 72 L N 1.917 122.795 121.223 -0.575 0.000 2.329 72 L HA 0.881 5.222 4.340 0.000 0.000 0.279 72 L C -0.754 175.868 176.870 -0.414 0.000 1.014 72 L CA -0.022 54.311 54.840 -0.846 0.000 0.814 72 L CB 1.743 42.857 42.059 -1.575 0.000 1.257 72 L HN 1.035 nan 8.230 nan 0.000 0.424 73 T N 5.981 120.375 114.554 -0.266 0.000 2.916 73 T HA 0.610 4.960 4.350 0.000 0.000 0.298 73 T C -0.376 174.188 174.700 -0.226 0.000 1.031 73 T CA -0.198 61.776 62.100 -0.209 0.000 0.993 73 T CB 1.267 70.040 68.868 -0.159 0.000 1.045 73 T HN 0.478 nan 8.240 nan 0.000 0.454 74 I N 2.788 123.170 120.570 -0.313 0.000 2.405 74 I HA 0.200 4.371 4.170 0.000 0.000 0.280 74 I C 1.561 177.480 176.117 -0.330 0.000 1.027 74 I CA -0.727 60.277 61.300 -0.493 0.000 1.161 74 I CB 1.474 39.103 38.000 -0.619 0.000 1.300 74 I HN 0.799 nan 8.210 nan 0.000 0.463 75 S N 2.705 118.238 115.700 -0.277 0.000 2.399 75 S HA -0.122 4.348 4.470 0.000 0.000 0.231 75 S C 1.044 175.542 174.600 -0.171 0.000 1.022 75 S CA 0.719 58.806 58.200 -0.187 0.000 0.983 75 S CB -0.013 63.098 63.200 -0.149 0.000 0.803 75 S HN 0.589 nan 8.310 nan 0.000 0.480 76 S N 0.544 116.118 115.700 -0.210 0.000 2.383 76 S HA 0.415 4.885 4.470 0.000 0.000 0.196 76 S C -0.521 173.956 174.600 -0.205 0.000 1.364 76 S CA -0.779 57.323 58.200 -0.163 0.000 1.212 76 S CB 0.055 63.184 63.200 -0.119 0.000 1.171 76 S HN 0.509 nan 8.310 nan 0.000 0.456 77 L N 4.294 125.393 121.223 -0.207 0.000 2.615 77 L HA 0.103 4.444 4.340 0.000 0.000 0.284 77 L C -0.125 176.630 176.870 -0.191 0.000 1.237 77 L CA 0.568 55.252 54.840 -0.261 0.000 0.905 77 L CB 0.389 42.331 42.059 -0.195 0.000 1.149 77 L HN 0.632 nan 8.230 nan 0.000 0.499 78 Q N 6.346 125.990 119.800 -0.260 0.000 2.301 78 Q HA 0.339 4.679 4.340 0.000 0.000 0.267 78 Q C -1.711 174.262 176.000 -0.046 0.000 1.035 78 Q CA -1.964 53.783 55.803 -0.093 0.000 0.856 78 Q CB 1.403 30.115 28.738 -0.043 0.000 1.337 78 Q HN 0.413 nan 8.270 nan 0.000 0.450 79 P HA -0.179 nan 4.420 nan 0.000 0.226 79 P C 0.288 177.867 177.300 0.465 0.000 1.146 79 P CA 1.324 64.747 63.100 0.538 0.000 0.773 79 P CB 0.427 32.291 31.700 0.273 0.000 0.772 80 E N -0.713 119.613 120.200 0.210 0.000 2.389 80 E HA -0.004 4.346 4.350 0.000 0.000 0.199 80 E C 0.847 177.527 176.600 0.134 0.000 0.978 80 E CA -0.044 56.465 56.400 0.181 0.000 0.912 80 E CB -0.598 29.193 29.700 0.152 0.000 0.907 80 E HN 0.057 nan 8.360 nan 0.000 0.494 81 D N 0.897 121.286 120.400 -0.019 0.000 2.371 81 D HA -0.002 4.639 4.640 0.000 0.000 0.234 81 D C -0.595 175.652 176.300 -0.089 0.000 1.049 81 D CA 0.366 54.381 54.000 0.024 0.000 0.907 81 D CB -0.239 40.502 40.800 -0.097 0.000 0.891 81 D HN 0.138 nan 8.370 nan 0.000 0.531 82 F N 1.167 121.206 119.950 0.147 0.000 2.439 82 F HA 0.448 4.976 4.527 0.000 0.000 0.356 82 F C 0.893 176.723 175.800 0.049 0.000 1.161 82 F CA -0.428 57.637 58.000 0.109 0.000 1.151 82 F CB 0.490 39.529 39.000 0.064 0.000 1.222 82 F HN -0.150 nan 8.300 nan 0.000 0.558 83 A N 1.639 124.566 122.820 0.179 0.000 2.573 83 A HA 0.718 5.038 4.320 0.000 0.000 0.310 83 A C -0.864 176.677 177.584 -0.072 0.000 1.142 83 A CA -0.654 51.358 52.037 -0.042 0.000 0.620 83 A CB 1.128 19.957 19.000 -0.285 0.000 1.382 83 A HN 0.343 nan 8.150 nan 0.000 0.545 84 T N -0.101 114.302 114.554 -0.251 0.000 2.779 84 T HA 0.663 5.013 4.350 0.000 0.000 0.280 84 T C -1.733 172.691 174.700 -0.460 0.000 0.987 84 T CA -0.142 61.826 62.100 -0.220 0.000 0.966 84 T CB 0.101 68.844 68.868 -0.208 0.000 0.933 84 T HN 0.425 nan 8.240 nan 0.000 0.442 85 Y N 3.745 123.929 120.300 -0.194 0.000 2.330 85 Y HA 0.561 5.111 4.550 0.000 0.000 0.336 85 Y C -0.466 175.423 175.900 -0.019 0.000 1.036 85 Y CA -1.027 57.048 58.100 -0.041 0.000 1.125 85 Y CB 1.006 39.504 38.460 0.064 0.000 1.194 85 Y HN 0.586 nan 8.280 nan 0.000 0.469 86 Y N 1.709 122.259 120.300 0.417 0.000 2.393 86 Y HA 0.535 5.086 4.550 0.000 0.000 0.341 86 Y C 0.188 176.255 175.900 0.278 0.000 0.988 86 Y CA -1.344 56.973 58.100 0.361 0.000 1.078 86 Y CB 1.283 39.960 38.460 0.361 0.000 1.203 86 Y HN 0.740 nan 8.280 nan 0.000 0.453 87 c N 2.136 120.759 118.600 0.039 0.000 2.365 87 c HA 0.810 5.380 4.570 0.000 0.000 0.349 87 c C -0.548 173.408 174.090 -0.223 0.000 1.191 87 c CA -0.635 55.276 56.329 -0.697 0.000 2.114 87 c CB 1.311 43.016 42.510 -1.341 0.000 2.367 87 c HN 0.857 nan 8.230 nan 0.000 0.530 88 Q N 1.370 120.972 119.800 -0.330 0.000 2.377 88 Q HA 0.516 4.856 4.340 0.000 0.000 0.279 88 Q C -1.698 174.154 176.000 -0.247 0.000 1.049 88 Q CA -0.046 55.578 55.803 -0.298 0.000 0.825 88 Q CB 2.534 31.043 28.738 -0.382 0.000 1.401 88 Q HN 1.007 nan 8.270 nan 0.000 0.404 89 Q N 1.524 121.206 119.800 -0.197 0.000 2.348 89 Q HA 0.578 4.918 4.340 0.000 0.000 0.271 89 Q C -0.371 175.650 176.000 0.034 0.000 1.067 89 Q CA -0.598 55.175 55.803 -0.050 0.000 0.839 89 Q CB 0.979 29.724 28.738 0.012 0.000 1.354 89 Q HN 0.761 nan 8.270 nan 0.000 0.447 90 W N 0.886 122.130 121.300 -0.092 0.000 2.534 90 W HA 0.490 5.150 4.660 0.000 0.000 0.339 90 W C -0.268 176.359 176.519 0.180 0.000 0.961 90 W CA -0.395 56.830 57.345 -0.200 0.000 1.545 90 W CB -1.042 28.035 29.460 -0.638 0.000 1.104 90 W HN 0.518 nan 8.180 nan 0.000 0.538 91 S N 0.867 116.910 115.700 0.571 0.000 2.406 91 S HA 0.245 4.715 4.470 0.000 0.000 0.228 91 S C 1.145 175.881 174.600 0.228 0.000 1.020 91 S CA 1.275 59.677 58.200 0.337 0.000 0.965 91 S CB -0.181 63.208 63.200 0.316 0.000 0.798 91 S HN 0.350 nan 8.310 nan 0.000 0.488 92 G N 0.675 109.623 108.800 0.248 0.000 2.498 92 G HA2 0.629 4.590 3.960 0.000 0.000 0.312 92 G HA3 0.629 4.590 3.960 0.000 0.000 0.312 92 G C -1.211 173.759 174.900 0.116 0.000 1.230 92 G CA -0.861 44.328 45.100 0.148 0.000 0.968 92 G HN 0.252 nan 8.290 nan 0.000 0.481 93 N N 1.165 119.859 118.700 -0.010 0.000 2.399 93 N HA 0.555 5.296 4.740 0.000 0.000 0.295 93 N C -2.083 173.386 175.510 -0.069 0.000 1.048 93 N CA -0.996 51.975 53.050 -0.131 0.000 0.886 93 N CB 2.011 40.366 38.487 -0.220 0.000 1.185 93 N HN 0.432 nan 8.380 nan 0.000 0.487 94 P HA 0.151 nan 4.420 nan 0.000 0.274 94 P C -0.688 176.617 177.300 0.009 0.000 1.237 94 P CA -0.374 62.654 63.100 -0.121 0.000 0.793 94 P CB 0.691 32.358 31.700 -0.055 0.000 0.977 95 W N 1.425 122.724 121.300 -0.002 0.000 2.210 95 W HA 0.226 4.887 4.660 0.000 0.000 0.330 95 W C 0.789 177.286 176.519 -0.036 0.000 1.334 95 W CA 0.118 57.442 57.345 -0.035 0.000 1.227 95 W CB -0.032 29.389 29.460 -0.065 0.000 1.178 95 W HN 0.405 nan 8.180 nan 0.000 0.560 96 T N 0.132 114.770 114.554 0.140 0.000 2.901 96 T HA 0.790 5.140 4.350 0.000 0.000 0.293 96 T C -0.934 173.730 174.700 -0.060 0.000 1.084 96 T CA -0.729 61.444 62.100 0.121 0.000 1.008 96 T CB 1.904 70.853 68.868 0.136 0.000 1.170 96 T HN 0.030 nan 8.240 nan 0.000 0.509 97 F N -0.322 119.660 119.950 0.054 0.000 2.594 97 F HA 0.779 5.306 4.527 0.000 0.000 0.335 97 F C 1.119 176.968 175.800 0.083 0.000 1.058 97 F CA -0.712 57.321 58.000 0.054 0.000 0.981 97 F CB 1.443 40.445 39.000 0.003 0.000 1.289 97 F HN 1.020 nan 8.300 nan 0.000 0.490 98 G N -0.436 108.555 108.800 0.319 0.000 2.547 98 G HA2 0.412 4.372 3.960 0.000 0.000 0.291 98 G HA3 0.412 4.372 3.960 0.000 0.000 0.291 98 G C -0.115 174.970 174.900 0.309 0.000 1.211 98 G CA -0.556 44.682 45.100 0.231 0.000 0.950 98 G HN 0.595 nan 8.290 nan 0.000 0.504 99 Q N -0.552 119.380 119.800 0.220 0.000 2.437 99 Q HA 0.330 4.671 4.340 0.000 0.000 0.210 99 Q C 1.166 177.300 176.000 0.223 0.000 0.972 99 Q CA 0.357 56.289 55.803 0.214 0.000 0.903 99 Q CB -0.612 28.206 28.738 0.133 0.000 0.967 99 Q HN 1.559 nan 8.270 nan 0.000 0.486 100 G N -1.015 107.877 108.800 0.153 0.000 2.692 100 G HA2 -0.050 3.910 3.960 0.000 0.000 0.686 100 G HA3 -0.050 3.910 3.960 0.000 0.000 0.686 100 G C -0.774 174.062 174.900 -0.105 0.000 1.243 100 G CA -0.463 44.483 45.100 -0.257 0.000 0.782 100 G HN 0.127 nan 8.290 nan 0.000 0.625 101 T N 1.852 116.351 114.554 -0.091 0.000 2.840 101 T HA 0.524 4.874 4.350 0.000 0.000 0.287 101 T C 0.150 174.871 174.700 0.035 0.000 0.991 101 T CA -0.558 61.561 62.100 0.031 0.000 0.964 101 T CB 1.490 70.430 68.868 0.122 0.000 0.954 101 T HN 0.684 nan 8.240 nan 0.000 0.438 102 K N 2.812 123.230 120.400 0.029 0.000 2.201 102 K HA 0.612 4.932 4.320 0.000 0.000 0.278 102 K C -0.418 176.248 176.600 0.110 0.000 1.027 102 K CA -0.681 55.638 56.287 0.053 0.000 0.909 102 K CB 0.803 33.319 32.500 0.026 0.000 1.062 102 K HN 0.465 nan 8.250 nan 0.000 0.465 103 V N 3.298 123.318 119.914 0.178 0.000 2.407 103 V HA 0.486 4.606 4.120 0.000 0.000 0.291 103 V C -0.634 175.669 176.094 0.349 0.000 1.018 103 V CA -0.639 61.798 62.300 0.228 0.000 0.842 103 V CB 1.380 33.327 31.823 0.207 0.000 0.996 103 V HN 0.886 nan 8.190 nan 0.000 0.426 104 E N 6.229 126.583 120.200 0.257 0.000 2.249 104 E HA 0.548 4.899 4.350 0.000 0.000 0.263 104 E C -0.558 175.977 176.600 -0.109 0.000 0.950 104 E CA -1.100 55.365 56.400 0.109 0.000 0.827 104 E CB 2.609 32.304 29.700 -0.009 0.000 1.220 104 E HN 0.769 nan 8.360 nan 0.000 0.411 105 I N 1.172 121.258 120.570 -0.808 0.000 2.452 105 I HA 0.215 4.386 4.170 0.000 0.000 0.287 105 I C 0.816 176.721 176.117 -0.354 0.000 1.079 105 I CA -0.357 60.298 61.300 -1.075 0.000 1.387 105 I CB 0.318 37.559 38.000 -1.265 0.000 1.404 105 I HN 0.387 nan 8.210 nan 0.000 0.522 106 K N 0.000 120.311 120.400 -0.148 0.000 2.780 106 K HA 0.000 4.320 4.320 0.000 0.000 0.191 106 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 106 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543