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 3qir_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDCVLDVMHA IYQQNKEHFQ DECTKLLVGN IVITRYNNRT YRIDDVDWNK DATA SEQUENCE TPKDSFTMSD GKEITFLEYY SKNYGITVKE EDQPLLIHRP SERQDNXXXL DATA SEQUENCE LKGEILLLPE LSFMT 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.507 175.510 -0.005 0.000 1.280 2 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 3 D N 1.098 121.495 120.400 -0.006 0.000 2.354 3 D HA 0.301 4.941 4.640 -0.000 0.000 0.247 3 D C 0.567 176.859 176.300 -0.013 0.000 1.138 3 D CA 0.108 54.104 54.000 -0.007 0.000 0.958 3 D CB 1.434 42.231 40.800 -0.005 0.000 1.144 3 D HN 0.404 nan 8.370 nan 0.000 0.458 4 C N 1.162 120.452 119.300 -0.016 0.000 2.499 4 C HA 0.267 4.727 4.460 -0.000 0.000 0.386 4 C C 2.169 177.132 174.990 -0.046 0.000 1.293 4 C CA -0.721 58.280 59.018 -0.028 0.000 1.884 4 C CB -0.399 27.326 27.740 -0.026 0.000 2.509 4 C HN 0.423 nan 8.230 nan 0.000 0.566 5 V N 3.889 123.771 119.914 -0.053 0.000 2.282 5 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 5 V C 2.391 178.417 176.094 -0.114 0.000 1.057 5 V CA 2.396 64.656 62.300 -0.066 0.000 1.032 5 V CB -0.755 31.034 31.823 -0.057 0.000 0.645 5 V HN 0.943 nan 8.190 nan 0.000 0.447 6 L N 0.212 121.340 121.223 -0.159 0.000 2.046 6 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 6 L C 2.189 178.803 176.870 -0.427 0.000 1.077 6 L CA 1.992 56.638 54.840 -0.324 0.000 0.747 6 L CB -0.966 40.911 42.059 -0.302 0.000 0.896 6 L HN 0.383 nan 8.230 nan 0.000 0.432 7 D N -0.633 119.656 120.400 -0.184 0.000 2.117 7 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 7 D C 2.236 178.529 176.300 -0.012 0.000 0.987 7 D CA 1.905 55.881 54.000 -0.041 0.000 0.829 7 D CB 0.006 40.814 40.800 0.014 0.000 0.961 7 D HN 0.453 nan 8.370 nan 0.000 0.460 8 V N 1.752 121.645 119.914 -0.036 0.000 2.295 8 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 8 V C 2.835 178.927 176.094 -0.004 0.000 1.049 8 V CA 3.734 66.027 62.300 -0.012 0.000 1.024 8 V CB -1.238 30.573 31.823 -0.020 0.000 0.648 8 V HN 0.167 nan 8.190 nan 0.000 0.447 9 M N -1.092 118.476 119.600 -0.054 0.000 2.117 9 M HA -0.221 4.259 4.480 -0.000 0.000 0.262 9 M C 2.273 178.612 176.300 0.065 0.000 1.065 9 M CA 2.648 57.928 55.300 -0.034 0.000 1.114 9 M CB -1.838 30.693 32.600 -0.115 0.000 1.361 9 M HN 0.781 nan 8.290 nan 0.000 0.408 10 H N 0.492 119.583 119.070 0.035 0.000 2.353 10 H HA 0.133 4.689 4.556 -0.000 0.000 0.300 10 H C 2.552 177.946 175.328 0.110 0.000 1.090 10 H CA 1.875 57.960 56.048 0.062 0.000 1.327 10 H CB -0.892 28.884 29.762 0.022 0.000 1.383 10 H HN 0.668 nan 8.280 nan 0.000 0.508 11 A N 0.722 123.656 122.820 0.191 0.000 1.902 11 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 11 A C 2.653 180.295 177.584 0.096 0.000 1.181 11 A CA 1.393 53.501 52.037 0.118 0.000 0.623 11 A CB -0.736 18.308 19.000 0.074 0.000 0.818 11 A HN 0.318 nan 8.150 nan 0.000 0.443 12 I N -2.132 118.495 120.570 0.093 0.000 2.315 12 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 12 I C 2.430 178.596 176.117 0.082 0.000 1.117 12 I CA 1.534 62.873 61.300 0.064 0.000 1.404 12 I CB -0.452 37.576 38.000 0.046 0.000 1.071 12 I HN 0.507 nan 8.210 nan 0.000 0.419 13 Y N 1.679 121.997 120.300 0.029 0.000 2.128 13 Y HA -0.335 4.215 4.550 -0.000 0.000 0.284 13 Y C 2.707 178.617 175.900 0.017 0.000 1.154 13 Y CA 1.769 59.886 58.100 0.028 0.000 1.149 13 Y CB -0.207 38.294 38.460 0.067 0.000 0.976 13 Y HN 0.073 nan 8.280 nan 0.000 0.505 14 Q N 0.280 120.133 119.800 0.089 0.000 2.096 14 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 14 Q C 2.552 178.510 176.000 -0.071 0.000 0.982 14 Q CA 2.624 58.428 55.803 0.002 0.000 0.850 14 Q CB -0.924 27.860 28.738 0.076 0.000 0.901 14 Q HN 0.741 nan 8.270 nan 0.000 0.422 15 Q N 0.506 120.283 119.800 -0.039 0.000 2.119 15 Q HA -0.096 4.243 4.340 -0.000 0.000 0.201 15 Q C 1.759 177.725 176.000 -0.057 0.000 0.972 15 Q CA 1.623 57.404 55.803 -0.037 0.000 0.847 15 Q CB -0.863 27.863 28.738 -0.020 0.000 0.903 15 Q HN 0.539 nan 8.270 nan 0.000 0.433 16 N N -0.341 118.294 118.700 -0.109 0.000 2.270 16 N HA -0.137 4.602 4.740 -0.000 0.000 0.181 16 N C 2.033 177.465 175.510 -0.129 0.000 1.016 16 N CA 1.503 54.482 53.050 -0.117 0.000 0.870 16 N CB 0.064 38.460 38.487 -0.152 0.000 0.979 16 N HN 0.468 nan 8.380 nan 0.000 0.431 17 K N 1.600 121.824 120.400 -0.293 0.000 2.025 17 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 17 K C 1.790 178.294 176.600 -0.160 0.000 1.049 17 K CA 1.208 57.326 56.287 -0.281 0.000 0.933 17 K CB -0.287 31.952 32.500 -0.435 0.000 0.714 17 K HN 0.327 nan 8.250 nan 0.000 0.438 18 E N -1.139 118.973 120.200 -0.147 0.000 2.058 18 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 18 E C 2.161 178.694 176.600 -0.112 0.000 0.997 18 E CA 1.896 58.211 56.400 -0.141 0.000 0.801 18 E CB -0.317 29.335 29.700 -0.080 0.000 0.746 18 E HN 0.698 nan 8.360 nan 0.000 0.450 19 H N -0.495 118.509 119.070 -0.110 0.000 2.319 19 H HA -0.193 4.363 4.556 -0.000 0.000 0.299 19 H C 1.822 177.116 175.328 -0.058 0.000 1.092 19 H CA 1.996 58.003 56.048 -0.070 0.000 1.302 19 H CB -0.196 29.541 29.762 -0.041 0.000 1.373 19 H HN 0.220 nan 8.280 nan 0.000 0.497 20 F N 1.092 120.977 119.950 -0.109 0.000 2.102 20 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 20 F C 2.256 177.892 175.800 -0.273 0.000 1.105 20 F CA 1.780 59.681 58.000 -0.165 0.000 1.239 20 F CB -0.549 38.344 39.000 -0.178 0.000 0.991 20 F HN 0.237 nan 8.300 nan 0.000 0.474 21 Q N 0.357 119.645 119.800 -0.853 0.000 2.079 21 Q HA -0.133 4.206 4.340 -0.000 0.000 0.200 21 Q C 2.137 177.862 176.000 -0.460 0.000 0.974 21 Q CA 1.889 56.989 55.803 -1.171 0.000 0.840 21 Q CB -0.914 26.969 28.738 -1.426 0.000 0.898 21 Q HN 0.744 nan 8.270 nan 0.000 0.430 22 D N 0.368 120.571 120.400 -0.327 0.000 2.264 22 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 22 D C 1.826 178.004 176.300 -0.203 0.000 0.966 22 D CA 1.383 55.264 54.000 -0.198 0.000 0.864 22 D CB -0.506 40.183 40.800 -0.185 0.000 0.933 22 D HN 0.539 nan 8.370 nan 0.000 0.499 23 E N -0.873 119.166 120.200 -0.269 0.000 2.122 23 E HA 0.051 4.401 4.350 -0.000 0.000 0.190 23 E C 2.195 178.723 176.600 -0.121 0.000 0.977 23 E CA 0.892 57.169 56.400 -0.204 0.000 0.820 23 E CB -1.093 28.487 29.700 -0.199 0.000 0.770 23 E HN 0.693 nan 8.360 nan 0.000 0.462 24 C N 1.031 120.238 119.300 -0.155 0.000 2.453 24 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 24 C C 3.259 178.248 174.990 -0.002 0.000 1.262 24 C CA 2.154 61.138 59.018 -0.056 0.000 1.718 24 C CB -0.633 27.094 27.740 -0.022 0.000 2.031 24 C HN 0.826 nan 8.230 nan 0.000 0.480 25 T N 0.413 114.987 114.554 0.034 0.000 2.708 25 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 25 T C 2.054 176.747 174.700 -0.011 0.000 1.037 25 T CA 2.646 64.762 62.100 0.027 0.000 1.146 25 T CB -0.585 68.327 68.868 0.073 0.000 0.865 25 T HN 0.590 nan 8.240 nan 0.000 0.435 26 K N 1.598 121.981 120.400 -0.030 0.000 2.020 26 K HA 0.146 4.466 4.320 -0.000 0.000 0.212 26 K C 2.919 179.505 176.600 -0.023 0.000 1.050 26 K CA 2.363 58.631 56.287 -0.032 0.000 0.929 26 K CB -1.874 30.597 32.500 -0.049 0.000 0.714 26 K HN 0.837 nan 8.250 nan 0.000 0.443 27 L N 0.215 121.423 121.223 -0.024 0.000 2.083 27 L HA 0.352 4.692 4.340 -0.000 0.000 0.209 27 L C 3.269 180.130 176.870 -0.014 0.000 1.083 27 L CA 2.965 57.796 54.840 -0.015 0.000 0.752 27 L CB -1.692 40.361 42.059 -0.009 0.000 0.899 27 L HN 0.820 nan 8.230 nan 0.000 0.433 28 L N -0.841 120.370 121.223 -0.021 0.000 2.253 28 L HA 0.734 5.074 4.340 -0.000 0.000 0.205 28 L C 1.961 178.816 176.870 -0.026 0.000 1.078 28 L CA 1.007 55.830 54.840 -0.029 0.000 0.805 28 L CB -1.367 40.661 42.059 -0.051 0.000 0.963 28 L HN 1.000 nan 8.230 nan 0.000 0.459 29 V N 0.353 120.253 119.914 -0.023 0.000 2.557 29 V HA 0.447 4.566 4.120 -0.000 0.000 0.301 29 V C 1.630 177.721 176.094 -0.005 0.000 1.026 29 V CA 0.936 63.227 62.300 -0.015 0.000 1.137 29 V CB -0.635 31.180 31.823 -0.013 0.000 0.917 29 V HN 1.811 nan 8.190 nan 0.000 0.484 30 G N 2.080 110.883 108.800 0.005 0.000 2.339 30 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.209 30 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.209 30 G C 0.568 175.473 174.900 0.008 0.000 1.015 30 G CA 0.653 45.759 45.100 0.010 0.000 0.635 30 G HN 2.237 nan 8.290 nan 0.000 0.499 31 N N -0.049 118.652 118.700 0.002 0.000 2.444 31 N HA 0.784 5.524 4.740 -0.000 0.000 0.255 31 N C 0.327 175.838 175.510 0.002 0.000 1.255 31 N CA 1.092 54.142 53.050 -0.000 0.000 0.933 31 N CB 0.425 38.910 38.487 -0.004 0.000 1.143 31 N HN 1.883 nan 8.380 nan 0.000 0.453 32 I N -0.085 120.484 120.570 -0.002 0.000 2.412 32 I HA 0.734 4.904 4.170 -0.000 0.000 0.296 32 I C 0.558 176.681 176.117 0.009 0.000 0.987 32 I CA -1.100 60.195 61.300 -0.008 0.000 1.180 32 I CB 0.597 38.578 38.000 -0.032 0.000 1.340 32 I HN 1.132 nan 8.210 nan 0.000 0.455 33 V N 2.167 122.104 119.914 0.039 0.000 2.864 33 V HA 0.942 5.061 4.120 -0.000 0.000 0.314 33 V C 0.090 176.236 176.094 0.087 0.000 1.073 33 V CA -0.697 61.645 62.300 0.071 0.000 0.956 33 V CB 0.675 32.536 31.823 0.063 0.000 1.023 33 V HN 2.244 nan 8.190 nan 0.000 0.435 34 I N 0.924 121.556 120.570 0.103 0.000 2.404 34 I HA 0.967 5.137 4.170 -0.000 0.000 0.293 34 I C 0.632 176.821 176.117 0.119 0.000 0.992 34 I CA -0.205 61.127 61.300 0.053 0.000 1.149 34 I CB 0.908 38.904 38.000 -0.006 0.000 1.315 34 I HN 1.370 nan 8.210 nan 0.000 0.446 35 T N 2.905 117.448 114.554 -0.018 0.000 2.780 35 T HA 0.590 4.939 4.350 -0.000 0.000 0.294 35 T C 1.419 175.970 174.700 -0.250 0.000 0.949 35 T CA 0.220 62.205 62.100 -0.191 0.000 1.074 35 T CB 0.240 68.737 68.868 -0.618 0.000 0.910 35 T HN 1.680 nan 8.240 nan 0.000 0.501 36 R N 1.740 122.221 120.500 -0.031 0.000 2.120 36 R HA -0.026 4.314 4.340 -0.000 0.000 0.234 36 R C 1.938 178.208 176.300 -0.051 0.000 1.123 36 R CA 2.456 58.524 56.100 -0.052 0.000 0.975 36 R CB -1.662 28.667 30.300 0.049 0.000 0.866 36 R HN 1.088 nan 8.270 nan 0.000 0.446 37 Y N -2.486 117.786 120.300 -0.045 0.000 2.347 37 Y HA 0.221 4.771 4.550 -0.001 0.000 0.294 37 Y C 2.282 178.129 175.900 -0.090 0.000 1.117 37 Y CA 0.854 58.898 58.100 -0.094 0.000 1.184 37 Y CB -0.457 37.861 38.460 -0.236 0.000 1.047 37 Y HN 0.295 nan 8.280 nan 0.000 0.546 38 N N 0.361 118.634 118.700 -0.711 0.000 2.294 38 N HA 0.085 4.824 4.740 -0.000 0.000 0.186 38 N C 1.183 176.558 175.510 -0.225 0.000 1.107 38 N CA 0.802 53.631 53.050 -0.368 0.000 0.884 38 N CB -0.985 37.255 38.487 -0.412 0.000 1.030 38 N HN 0.720 nan 8.380 nan 0.000 0.482 39 N N -1.554 116.994 118.700 -0.254 0.000 2.681 39 N HA -0.049 4.691 4.740 -0.000 0.000 0.250 39 N C 0.538 175.944 175.510 -0.173 0.000 1.133 39 N CA 2.098 55.045 53.050 -0.172 0.000 0.732 39 N CB -2.724 35.691 38.487 -0.120 0.000 1.107 39 N HN 1.363 nan 8.380 nan 0.000 0.559 40 R N -1.031 119.340 120.500 -0.215 0.000 2.536 40 R HA 0.940 5.280 4.340 -0.000 0.000 0.279 40 R C 0.781 176.783 176.300 -0.497 0.000 1.001 40 R CA 0.753 56.660 56.100 -0.323 0.000 1.027 40 R CB 0.011 30.127 30.300 -0.306 0.000 1.096 40 R HN 1.731 nan 8.270 nan 0.000 0.502 41 T N 0.433 114.618 114.554 -0.616 0.000 2.925 41 T HA 0.772 5.122 4.350 -0.000 0.000 0.285 41 T C -0.585 173.574 174.700 -0.901 0.000 1.021 41 T CA -0.517 61.252 62.100 -0.553 0.000 1.042 41 T CB 0.611 69.310 68.868 -0.283 0.000 1.037 41 T HN 0.710 nan 8.240 nan 0.000 0.481 42 Y N -0.523 119.659 120.300 -0.197 0.000 2.558 42 Y HA 0.532 5.082 4.550 -0.001 0.000 0.333 42 Y C -0.043 175.686 175.900 -0.286 0.000 1.125 42 Y CA -1.352 56.517 58.100 -0.384 0.000 1.039 42 Y CB 1.670 39.863 38.460 -0.444 0.000 1.331 42 Y HN 0.794 nan 8.280 nan 0.000 0.456 43 R N 2.273 122.673 120.500 -0.167 0.000 2.410 43 R HA 0.602 4.942 4.340 -0.000 0.000 0.288 43 R C -1.190 175.167 176.300 0.095 0.000 1.051 43 R CA -0.434 55.678 56.100 0.019 0.000 1.021 43 R CB 0.574 30.937 30.300 0.104 0.000 1.032 43 R HN 0.794 nan 8.270 nan 0.000 0.481 44 I N 4.385 124.988 120.570 0.054 0.000 2.312 44 I HA 0.059 4.228 4.170 -0.000 0.000 0.291 44 I C 0.066 176.204 176.117 0.035 0.000 1.031 44 I CA -0.118 61.198 61.300 0.027 0.000 1.293 44 I CB 1.470 39.455 38.000 -0.025 0.000 1.403 44 I HN 0.651 nan 8.210 nan 0.000 0.484 45 D N 3.431 123.853 120.400 0.037 0.000 2.392 45 D HA 0.158 4.798 4.640 -0.000 0.000 0.206 45 D C 0.133 176.420 176.300 -0.022 0.000 1.046 45 D CA 0.650 54.658 54.000 0.014 0.000 0.865 45 D CB 0.510 41.316 40.800 0.010 0.000 0.969 45 D HN 0.461 nan 8.370 nan 0.000 0.509 46 D N -1.874 118.495 120.400 -0.052 0.000 2.808 46 D HA 0.349 4.989 4.640 -0.000 0.000 0.294 46 D C -1.451 174.746 176.300 -0.172 0.000 1.278 46 D CA -0.503 53.447 54.000 -0.083 0.000 0.756 46 D CB 1.416 42.177 40.800 -0.065 0.000 1.271 46 D HN -0.125 nan 8.370 nan 0.000 0.425 47 V N 0.449 120.206 119.914 -0.263 0.000 2.531 47 V HA 0.529 4.649 4.120 -0.000 0.000 0.301 47 V C -0.648 175.101 176.094 -0.574 0.000 1.034 47 V CA -0.646 61.325 62.300 -0.549 0.000 0.865 47 V CB 1.886 33.159 31.823 -0.915 0.000 0.995 47 V HN 0.341 nan 8.190 nan 0.000 0.424 48 D N 3.595 123.716 120.400 -0.466 0.000 2.411 48 D HA 0.244 4.884 4.640 -0.000 0.000 0.225 48 D C 0.393 176.513 176.300 -0.300 0.000 1.156 48 D CA -0.111 53.725 54.000 -0.272 0.000 0.874 48 D CB 0.902 41.613 40.800 -0.149 0.000 1.034 48 D HN 0.622 nan 8.370 nan 0.000 0.502 49 W N 2.330 123.611 121.300 -0.031 0.000 2.678 49 W HA 0.029 4.689 4.660 0.000 0.000 0.256 49 W C 1.551 178.076 176.519 0.011 0.000 1.280 49 W CA -0.351 56.987 57.345 -0.012 0.000 1.345 49 W CB 0.198 29.650 29.460 -0.013 0.000 1.118 49 W HN 0.335 nan 8.180 nan 0.000 0.629 50 N N -0.156 118.651 118.700 0.179 0.000 2.336 50 N HA 0.009 4.749 4.740 -0.000 0.000 0.189 50 N C -0.074 175.487 175.510 0.085 0.000 1.113 50 N CA 0.399 53.525 53.050 0.127 0.000 0.858 50 N CB 0.171 38.721 38.487 0.105 0.000 0.970 50 N HN -0.147 nan 8.380 nan 0.000 0.471 51 K N -0.333 120.094 120.400 0.045 0.000 2.267 51 K HA 0.608 4.928 4.320 -0.000 0.000 0.246 51 K C -0.205 176.392 176.600 -0.005 0.000 0.954 51 K CA -0.632 55.675 56.287 0.033 0.000 0.824 51 K CB 2.586 35.093 32.500 0.012 0.000 1.167 51 K HN -0.007 nan 8.250 nan 0.000 0.431 52 T N 0.872 115.440 114.554 0.023 0.000 2.883 52 T HA 0.412 4.762 4.350 -0.000 0.000 0.301 52 T C -2.258 172.467 174.700 0.042 0.000 1.158 52 T CA -1.883 60.222 62.100 0.007 0.000 1.007 52 T CB 1.659 70.563 68.868 0.060 0.000 1.186 52 T HN 0.281 nan 8.240 nan 0.000 0.499 53 P HA 0.031 nan 4.420 nan 0.000 0.223 53 P C 0.841 178.350 177.300 0.350 0.000 1.144 53 P CA 0.949 64.161 63.100 0.186 0.000 0.783 53 P CB 0.122 31.883 31.700 0.102 0.000 0.771 54 K N -0.902 119.631 120.400 0.222 0.000 2.211 54 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 54 K C 0.453 177.174 176.600 0.202 0.000 1.050 54 K CA 0.635 57.029 56.287 0.178 0.000 0.945 54 K CB -0.386 32.183 32.500 0.115 0.000 0.732 54 K HN 0.258 nan 8.250 nan 0.000 0.451 55 D N 0.290 120.862 120.400 0.288 0.000 2.360 55 D HA 0.102 4.742 4.640 -0.000 0.000 0.242 55 D C -0.264 176.160 176.300 0.207 0.000 1.184 55 D CA 0.251 54.413 54.000 0.269 0.000 0.930 55 D CB 1.009 41.999 40.800 0.317 0.000 1.161 55 D HN -0.162 nan 8.370 nan 0.000 0.447 56 S N -0.368 115.361 115.700 0.049 0.000 2.638 56 S HA 0.732 5.201 4.470 -0.000 0.000 0.298 56 S C -0.688 173.828 174.600 -0.140 0.000 1.111 56 S CA -0.798 57.303 58.200 -0.165 0.000 1.027 56 S CB 0.676 63.785 63.200 -0.151 0.000 1.064 56 S HN 0.406 nan 8.310 nan 0.000 0.525 57 F N -1.457 118.244 119.950 -0.415 0.000 2.576 57 F HA 0.844 5.371 4.527 -0.001 0.000 0.313 57 F C 0.063 175.734 175.800 -0.215 0.000 1.078 57 F CA -1.149 56.667 58.000 -0.307 0.000 0.921 57 F CB 0.501 39.254 39.000 -0.412 0.000 1.232 57 F HN 0.553 nan 8.300 nan 0.000 0.459 58 T N 3.717 118.262 114.554 -0.015 0.000 2.817 58 T HA 0.550 4.899 4.350 -0.000 0.000 0.293 58 T C 0.089 174.790 174.700 0.003 0.000 0.964 58 T CA -0.795 61.263 62.100 -0.069 0.000 1.085 58 T CB 0.282 69.137 68.868 -0.022 0.000 0.921 58 T HN 0.718 nan 8.240 nan 0.000 0.502 59 M N 1.804 121.359 119.600 -0.073 0.000 2.219 59 M HA 0.212 4.692 4.480 -0.000 0.000 0.280 59 M C 2.249 178.554 176.300 0.009 0.000 1.189 59 M CA -0.398 54.901 55.300 -0.002 0.000 1.010 59 M CB 0.945 33.518 32.600 -0.044 0.000 1.422 59 M HN 0.832 nan 8.290 nan 0.000 0.504 60 S N 0.512 116.225 115.700 0.022 0.000 2.374 60 S HA -0.196 4.274 4.470 -0.000 0.000 0.227 60 S C 1.064 175.666 174.600 0.003 0.000 1.037 60 S CA 1.931 60.141 58.200 0.017 0.000 1.024 60 S CB -0.629 62.584 63.200 0.022 0.000 0.861 60 S HN 0.835 nan 8.310 nan 0.000 0.456 61 D N 0.022 120.418 120.400 -0.007 0.000 2.328 61 D HA 0.265 4.905 4.640 -0.000 0.000 0.221 61 D C 1.390 177.677 176.300 -0.021 0.000 1.072 61 D CA 0.681 54.673 54.000 -0.013 0.000 0.850 61 D CB -0.327 40.465 40.800 -0.014 0.000 0.922 61 D HN 0.726 nan 8.370 nan 0.000 0.516 62 G N 0.732 109.516 108.800 -0.027 0.000 2.195 62 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.224 62 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.224 62 G C 0.206 175.068 174.900 -0.062 0.000 0.990 62 G CA 0.025 45.103 45.100 -0.037 0.000 0.639 62 G HN 0.552 nan 8.290 nan 0.000 0.514 63 K N 1.438 121.794 120.400 -0.074 0.000 2.451 63 K HA 0.274 4.594 4.320 -0.000 0.000 0.280 63 K C 0.039 176.538 176.600 -0.169 0.000 1.020 63 K CA 0.220 56.446 56.287 -0.103 0.000 1.008 63 K CB 0.174 32.618 32.500 -0.093 0.000 0.917 63 K HN 0.435 nan 8.250 nan 0.000 0.478 64 E N 2.669 122.760 120.200 -0.182 0.000 2.216 64 E HA 0.287 4.637 4.350 -0.000 0.000 0.279 64 E C -1.069 175.339 176.600 -0.320 0.000 0.997 64 E CA -0.627 55.616 56.400 -0.263 0.000 0.817 64 E CB 1.910 31.502 29.700 -0.180 0.000 1.096 64 E HN 0.297 nan 8.360 nan 0.000 0.393 65 I N 1.787 122.039 120.570 -0.530 0.000 2.656 65 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 65 I C -0.142 175.647 176.117 -0.546 0.000 1.144 65 I CA -0.499 60.506 61.300 -0.492 0.000 1.038 65 I CB 1.885 39.584 38.000 -0.502 0.000 1.244 65 I HN 0.779 nan 8.210 nan 0.000 0.420 66 T N 3.156 117.562 114.554 -0.246 0.000 2.868 66 T HA 0.367 4.717 4.350 -0.000 0.000 0.292 66 T C 0.999 175.704 174.700 0.008 0.000 1.028 66 T CA 0.097 62.127 62.100 -0.117 0.000 1.059 66 T CB 0.518 69.408 68.868 0.036 0.000 0.991 66 T HN 0.528 nan 8.240 nan 0.000 0.531 67 F N 0.368 120.497 119.950 0.298 0.000 2.216 67 F HA 0.057 4.584 4.527 0.000 0.000 0.300 67 F C 2.263 178.343 175.800 0.466 0.000 1.085 67 F CA 0.762 59.042 58.000 0.467 0.000 1.326 67 F CB -0.820 38.437 39.000 0.428 0.000 1.027 67 F HN 0.417 nan 8.300 nan 0.000 0.497 68 L N 0.418 121.909 121.223 0.446 0.000 1.989 68 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 68 L C 2.954 179.970 176.870 0.244 0.000 1.071 68 L CA 1.987 57.008 54.840 0.302 0.000 0.749 68 L CB -1.509 40.663 42.059 0.188 0.000 0.890 68 L HN 0.300 nan 8.230 nan 0.000 0.431 69 E N -0.447 119.853 120.200 0.168 0.000 2.150 69 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 69 E C 1.895 178.548 176.600 0.088 0.000 0.985 69 E CA 1.414 57.866 56.400 0.087 0.000 0.814 69 E CB -1.153 28.560 29.700 0.021 0.000 0.752 69 E HN 0.609 nan 8.360 nan 0.000 0.466 70 Y N -0.250 120.062 120.300 0.020 0.000 2.114 70 Y HA -0.192 4.358 4.550 -0.001 0.000 0.284 70 Y C 2.263 178.093 175.900 -0.117 0.000 1.143 70 Y CA 2.195 60.261 58.100 -0.056 0.000 1.135 70 Y CB -0.404 38.076 38.460 0.033 0.000 0.980 70 Y HN 0.321 nan 8.280 nan 0.000 0.499 71 Y N -1.024 119.366 120.300 0.151 0.000 2.314 71 Y HA -0.174 4.377 4.550 0.000 0.000 0.293 71 Y C 3.032 178.924 175.900 -0.013 0.000 1.129 71 Y CA 1.499 59.639 58.100 0.068 0.000 1.201 71 Y CB -0.635 37.907 38.460 0.136 0.000 0.999 71 Y HN 0.227 nan 8.280 nan 0.000 0.541 72 S N 0.513 116.282 115.700 0.116 0.000 2.357 72 S HA -0.188 4.281 4.470 -0.000 0.000 0.221 72 S C 2.379 176.956 174.600 -0.039 0.000 1.031 72 S CA 1.758 59.988 58.200 0.050 0.000 0.982 72 S CB -0.369 62.866 63.200 0.057 0.000 0.853 72 S HN 0.384 nan 8.310 nan 0.000 0.458 73 K N 1.155 121.496 120.400 -0.098 0.000 2.103 73 K HA 0.112 4.432 4.320 -0.000 0.000 0.204 73 K C 1.955 178.402 176.600 -0.256 0.000 1.052 73 K CA 1.594 57.793 56.287 -0.146 0.000 0.945 73 K CB -1.145 31.276 32.500 -0.133 0.000 0.722 73 K HN 0.525 nan 8.250 nan 0.000 0.443 74 N N -1.282 117.137 118.700 -0.468 0.000 2.336 74 N HA 0.081 4.821 4.740 -0.000 0.000 0.177 74 N C 0.903 175.966 175.510 -0.746 0.000 1.018 74 N CA 1.162 53.748 53.050 -0.772 0.000 0.878 74 N CB 0.186 37.830 38.487 -1.405 0.000 0.997 74 N HN 0.647 nan 8.380 nan 0.000 0.433 75 Y N -1.841 118.368 120.300 -0.151 0.000 2.471 75 Y HA 0.345 4.895 4.550 0.000 0.000 0.249 75 Y C 1.351 177.238 175.900 -0.021 0.000 1.116 75 Y CA -0.017 58.045 58.100 -0.063 0.000 1.240 75 Y CB 0.749 39.150 38.460 -0.099 0.000 1.251 75 Y HN -0.013 nan 8.280 nan 0.000 0.527 76 G N 1.442 110.290 108.800 0.079 0.000 2.160 76 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.251 76 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.251 76 G C -0.269 174.681 174.900 0.084 0.000 1.008 76 G CA 0.323 45.462 45.100 0.065 0.000 0.724 76 G HN 0.095 nan 8.290 nan 0.000 0.514 77 I N 0.982 121.620 120.570 0.113 0.000 2.331 77 I HA 0.545 4.715 4.170 -0.000 0.000 0.292 77 I C 0.774 176.944 176.117 0.089 0.000 0.998 77 I CA -0.403 60.951 61.300 0.091 0.000 1.267 77 I CB 1.150 39.185 38.000 0.058 0.000 1.386 77 I HN 0.213 nan 8.210 nan 0.000 0.476 78 T N 5.146 119.736 114.554 0.060 0.000 2.753 78 T HA 0.352 4.702 4.350 -0.000 0.000 0.297 78 T C 0.099 174.820 174.700 0.035 0.000 0.981 78 T CA -0.325 61.808 62.100 0.055 0.000 0.956 78 T CB 0.810 69.705 68.868 0.044 0.000 0.936 78 T HN 0.443 nan 8.240 nan 0.000 0.463 79 V N 4.222 124.159 119.914 0.038 0.000 2.446 79 V HA 0.294 4.414 4.120 -0.000 0.000 0.276 79 V C 1.560 177.661 176.094 0.013 0.000 1.030 79 V CA 0.211 62.512 62.300 0.001 0.000 1.033 79 V CB -0.112 31.714 31.823 0.005 0.000 0.993 79 V HN 1.073 nan 8.190 nan 0.000 0.477 80 K N 3.960 124.360 120.400 0.001 0.000 2.044 80 K HA 0.145 4.465 4.320 -0.000 0.000 0.204 80 K C 1.215 177.819 176.600 0.008 0.000 1.049 80 K CA 1.290 57.582 56.287 0.008 0.000 0.945 80 K CB -0.511 31.993 32.500 0.007 0.000 0.724 80 K HN 0.907 nan 8.250 nan 0.000 0.440 81 E N 2.043 122.240 120.200 -0.005 0.000 1.963 81 E HA 0.308 4.658 4.350 -0.000 0.000 0.274 81 E C 0.242 176.844 176.600 0.003 0.000 1.061 81 E CA -0.269 56.130 56.400 -0.001 0.000 0.847 81 E CB -0.209 29.485 29.700 -0.010 0.000 1.083 81 E HN 0.676 nan 8.360 nan 0.000 0.402 82 E N 0.702 120.915 120.200 0.022 0.000 2.502 82 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 82 E C 1.180 177.803 176.600 0.039 0.000 1.062 82 E CA 0.819 57.241 56.400 0.037 0.000 0.867 82 E CB 0.510 30.240 29.700 0.050 0.000 0.888 82 E HN 0.750 nan 8.360 nan 0.000 0.510 83 D N 1.374 121.794 120.400 0.033 0.000 2.433 83 D HA -0.009 4.631 4.640 -0.000 0.000 0.211 83 D C 0.652 176.982 176.300 0.049 0.000 1.114 83 D CA -0.351 53.677 54.000 0.047 0.000 0.837 83 D CB -0.040 40.792 40.800 0.053 0.000 0.984 83 D HN 0.171 nan 8.370 nan 0.000 0.505 84 Q N 0.510 120.319 119.800 0.015 0.000 2.421 84 Q HA 0.378 4.718 4.340 -0.000 0.000 0.255 84 Q C -2.388 173.585 176.000 -0.044 0.000 1.013 84 Q CA -1.261 54.539 55.803 -0.005 0.000 0.895 84 Q CB 0.777 29.483 28.738 -0.052 0.000 1.271 84 Q HN 0.148 nan 8.270 nan 0.000 0.460 85 P HA 0.221 nan 4.420 nan 0.000 0.289 85 P C -0.740 176.389 177.300 -0.286 0.000 1.299 85 P CA -0.472 62.511 63.100 -0.194 0.000 0.766 85 P CB 0.751 32.214 31.700 -0.396 0.000 1.226 86 L N -0.460 120.557 121.223 -0.344 0.000 2.334 86 L HA 0.468 4.808 4.340 -0.000 0.000 0.276 86 L C 0.170 176.831 176.870 -0.347 0.000 1.014 86 L CA -1.090 53.540 54.840 -0.349 0.000 0.815 86 L CB 1.257 43.095 42.059 -0.369 0.000 1.268 86 L HN 0.169 nan 8.230 nan 0.000 0.428 87 L N 3.040 124.088 121.223 -0.293 0.000 2.292 87 L HA 0.451 4.791 4.340 -0.000 0.000 0.284 87 L C -0.213 176.541 176.870 -0.194 0.000 1.065 87 L CA -0.496 54.197 54.840 -0.246 0.000 0.806 87 L CB 1.445 43.383 42.059 -0.201 0.000 1.175 87 L HN 0.338 nan 8.230 nan 0.000 0.431 88 I N 1.098 121.575 120.570 -0.155 0.000 2.392 88 I HA 0.266 4.436 4.170 -0.000 0.000 0.295 88 I C -0.246 175.864 176.117 -0.012 0.000 0.985 88 I CA -0.679 60.562 61.300 -0.098 0.000 1.221 88 I CB 0.975 38.913 38.000 -0.103 0.000 1.366 88 I HN 0.617 nan 8.210 nan 0.000 0.467 89 H N 3.541 122.554 119.070 -0.095 0.000 2.860 89 H HA 0.521 5.077 4.556 -0.000 0.000 0.312 89 H C -0.393 174.918 175.328 -0.029 0.000 0.995 89 H CA -0.489 55.532 56.048 -0.045 0.000 1.311 89 H CB 0.848 30.597 29.762 -0.022 0.000 1.478 89 H HN 0.471 nan 8.280 nan 0.000 0.508 90 R N 5.477 125.750 120.500 -0.377 0.000 2.254 90 R HA 0.373 4.713 4.340 -0.000 0.000 0.318 90 R C -2.300 173.758 176.300 -0.403 0.000 1.031 90 R CA -1.438 54.478 56.100 -0.305 0.000 0.905 90 R CB 0.264 30.476 30.300 -0.147 0.000 1.050 90 R HN 0.715 nan 8.270 nan 0.000 0.456 91 P HA 0.315 nan 4.420 nan 0.000 0.279 91 P C 0.158 177.401 177.300 -0.095 0.000 1.252 91 P CA -0.440 62.547 63.100 -0.188 0.000 0.811 91 P CB 1.042 32.677 31.700 -0.108 0.000 1.035 92 S N -0.582 115.089 115.700 -0.048 0.000 2.701 92 S HA 0.290 4.760 4.470 -0.000 0.000 0.220 92 S C 1.013 175.604 174.600 -0.014 0.000 0.954 92 S CA 0.742 58.929 58.200 -0.022 0.000 0.936 92 S CB -0.830 62.369 63.200 -0.001 0.000 0.777 92 S HN 0.660 nan 8.310 nan 0.000 0.518 93 E N -0.686 119.504 120.200 -0.017 0.000 3.844 93 E HA 0.554 4.903 4.350 -0.000 0.000 0.260 93 E C 0.558 177.150 176.600 -0.014 0.000 1.163 93 E CA 0.250 56.643 56.400 -0.011 0.000 1.261 93 E CB -1.399 28.299 29.700 -0.003 0.000 1.261 93 E HN 0.650 nan 8.360 nan 0.000 0.399 94 R N 0.316 120.804 120.500 -0.021 0.000 2.254 94 R HA 0.413 4.753 4.340 -0.000 0.000 0.195 94 R C 1.225 177.516 176.300 -0.016 0.000 0.957 94 R CA 1.632 57.718 56.100 -0.023 0.000 1.024 94 R CB -0.118 30.160 30.300 -0.037 0.000 0.952 94 R HN 0.844 nan 8.270 nan 0.000 0.484 95 Q N -3.146 116.647 119.800 -0.013 0.000 2.648 95 Q HA 0.653 4.993 4.340 -0.000 0.000 0.300 95 Q C -1.233 174.763 176.000 -0.006 0.000 0.954 95 Q CA -0.300 55.498 55.803 -0.009 0.000 0.757 95 Q CB 1.160 29.892 28.738 -0.009 0.000 1.482 95 Q HN 0.218 nan 8.270 nan 0.000 0.437 96 D N -1.549 118.848 120.400 -0.004 0.000 2.596 96 D HA 0.789 5.429 4.640 -0.000 0.000 0.262 96 D C -1.024 175.275 176.300 -0.002 0.000 1.210 96 D CA 0.148 54.146 54.000 -0.003 0.000 0.873 96 D CB 1.444 42.243 40.800 -0.002 0.000 1.408 96 D HN 1.132 nan 8.370 nan 0.000 0.441 102 L N -0.209 121.011 121.223 -0.005 0.000 2.609 102 L HA 0.348 4.687 4.340 -0.000 0.000 0.230 102 L C 0.801 177.670 176.870 -0.003 0.000 1.087 102 L CA 0.367 55.205 54.840 -0.003 0.000 0.874 102 L CB 0.803 42.860 42.059 -0.003 0.000 1.114 102 L HN 0.557 nan 8.230 nan 0.000 0.488 103 K N -0.463 119.932 120.400 -0.008 0.000 2.546 103 K HA 0.627 4.947 4.320 -0.000 0.000 0.264 103 K C -0.267 176.323 176.600 -0.017 0.000 0.937 103 K CA -0.415 55.866 56.287 -0.010 0.000 0.833 103 K CB 1.966 34.457 32.500 -0.014 0.000 1.378 103 K HN 0.134 nan 8.250 nan 0.000 0.432 104 G N 0.424 109.215 108.800 -0.015 0.000 2.528 104 G HA2 0.446 4.406 3.960 -0.000 0.000 0.289 104 G HA3 0.446 4.406 3.960 -0.000 0.000 0.289 104 G C -0.650 174.226 174.900 -0.040 0.000 1.192 104 G CA -0.503 44.585 45.100 -0.021 0.000 0.921 104 G HN 0.644 nan 8.290 nan 0.000 0.512 105 E N -0.766 119.405 120.200 -0.048 0.000 2.313 105 E HA 0.288 4.638 4.350 -0.000 0.000 0.272 105 E C -0.523 176.037 176.600 -0.066 0.000 1.038 105 E CA -0.355 56.003 56.400 -0.070 0.000 0.863 105 E CB 1.767 31.428 29.700 -0.064 0.000 1.060 105 E HN 0.183 nan 8.360 nan 0.000 0.402 106 I N 2.518 123.053 120.570 -0.059 0.000 2.472 106 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 106 I C -0.310 175.745 176.117 -0.102 0.000 1.016 106 I CA 0.096 61.366 61.300 -0.049 0.000 1.348 106 I CB 0.485 38.530 38.000 0.075 0.000 1.417 106 I HN 0.260 nan 8.210 nan 0.000 0.521 107 L N 7.115 128.245 121.223 -0.155 0.000 2.404 107 L HA 0.548 4.888 4.340 -0.000 0.000 0.272 107 L C -1.068 175.687 176.870 -0.192 0.000 0.980 107 L CA -0.429 54.303 54.840 -0.181 0.000 0.836 107 L CB 1.211 43.174 42.059 -0.160 0.000 1.238 107 L HN 0.395 nan 8.230 nan 0.000 0.408 108 L N 3.767 124.857 121.223 -0.221 0.000 2.342 108 L HA 0.599 4.939 4.340 -0.000 0.000 0.271 108 L C -0.489 176.256 176.870 -0.208 0.000 1.008 108 L CA -0.721 54.011 54.840 -0.180 0.000 0.818 108 L CB 2.054 43.971 42.059 -0.237 0.000 1.296 108 L HN 0.389 nan 8.230 nan 0.000 0.427 109 L N 2.664 123.773 121.223 -0.190 0.000 2.276 109 L HA 0.284 4.624 4.340 -0.000 0.000 0.286 109 L C -1.555 175.188 176.870 -0.211 0.000 1.061 109 L CA -1.622 53.071 54.840 -0.246 0.000 0.807 109 L CB 1.239 43.100 42.059 -0.331 0.000 1.177 109 L HN 0.359 nan 8.230 nan 0.000 0.429 110 P HA -0.200 nan 4.420 nan 0.000 0.218 110 P C 1.282 178.440 177.300 -0.236 0.000 1.148 110 P CA 1.002 63.979 63.100 -0.204 0.000 0.822 110 P CB 0.279 31.875 31.700 -0.173 0.000 0.784 111 E N -0.426 119.649 120.200 -0.208 0.000 2.153 111 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 111 E C 0.958 177.426 176.600 -0.220 0.000 0.988 111 E CA 1.023 57.304 56.400 -0.198 0.000 0.811 111 E CB -0.144 29.469 29.700 -0.145 0.000 0.746 111 E HN 0.056 nan 8.360 nan 0.000 0.466 112 L N 0.170 121.285 121.223 -0.179 0.000 2.640 112 L HA 0.292 4.632 4.340 -0.000 0.000 0.230 112 L C 0.514 177.385 176.870 0.001 0.000 1.123 112 L CA -0.025 54.812 54.840 -0.005 0.000 0.900 112 L CB 0.159 42.276 42.059 0.098 0.000 1.146 112 L HN 0.014 nan 8.230 nan 0.000 0.484 113 S N -0.449 115.105 115.700 -0.244 0.000 2.475 113 S HA 0.791 5.261 4.470 -0.000 0.000 0.298 113 S C -0.810 173.493 174.600 -0.495 0.000 1.119 113 S CA -0.247 57.845 58.200 -0.179 0.000 1.085 113 S CB 1.231 64.359 63.200 -0.121 0.000 1.028 113 S HN 0.227 nan 8.310 nan 0.000 0.489 114 F N 1.300 121.241 119.950 -0.015 0.000 2.493 114 F HA 0.429 4.956 4.527 -0.001 0.000 0.329 114 F C 0.561 176.350 175.800 -0.017 0.000 1.126 114 F CA -0.954 57.036 58.000 -0.017 0.000 0.937 114 F CB 1.300 40.288 39.000 -0.020 0.000 1.146 114 F HN 0.287 nan 8.300 nan 0.000 0.442 115 M N 2.374 122.028 119.600 0.090 0.000 2.252 115 M HA 0.597 5.077 4.480 -0.000 0.000 0.321 115 M C 0.567 176.905 176.300 0.063 0.000 1.070 115 M CA 0.869 56.201 55.300 0.052 0.000 1.143 115 M CB -0.616 32.001 32.600 0.029 0.000 1.498 115 M HN 1.054 nan 8.290 nan 0.000 0.445 116 T N 0.000 114.573 114.554 0.032 0.000 3.816 116 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 116 T CA 0.000 62.111 62.100 0.018 0.000 1.349 116 T CB 0.000 68.878 68.868 0.017 0.000 0.612 116 T HN 0.000 nan 8.240 nan 0.000 0.658