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 2p5q_1_D DATA FIRST_RESID 10 DATA SEQUENCE ESVHDFTVKD AKENDVDLSI FKGKVLLIVN VASKCGMTNS NYAEMNQLYE DATA SEQUENCE KYKDQGLEIL AFPCNQFGEE EPGTNDQITD FVCTRFKSEF PIFDKIDVNG DATA SEQUENCE ENASPLYRFL KLGKWGIFGD DIQWNFAKFL VNKDGQVVDR YYPTTSPLSL DATA SEQUENCE ERDIKQLLEI 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.568 176.600 -0.053 0.000 1.382 10 E CA 0.000 56.339 56.400 -0.102 0.000 0.976 10 E CB 0.000 29.602 29.700 -0.164 0.000 0.812 11 S N 0.536 116.084 115.700 -0.253 0.000 2.776 11 S HA 0.395 4.864 4.470 -0.002 0.000 0.292 11 S C 0.669 175.106 174.600 -0.271 0.000 1.187 11 S CA -0.310 57.817 58.200 -0.122 0.000 0.834 11 S CB 1.117 64.257 63.200 -0.100 0.000 1.199 11 S HN 0.259 nan 8.310 nan 0.000 0.514 12 V N 1.250 121.170 119.914 0.011 0.000 2.568 12 V HA -0.176 3.943 4.120 -0.002 0.000 0.253 12 V C 2.178 178.402 176.094 0.216 0.000 1.072 12 V CA 2.232 64.617 62.300 0.141 0.000 1.084 12 V CB -1.560 30.319 31.823 0.094 0.000 0.676 12 V HN 0.916 nan 8.190 nan 0.000 0.469 13 H N -0.668 118.453 119.070 0.085 0.000 2.545 13 H HA -0.079 4.476 4.556 -0.002 0.000 0.282 13 H C 1.310 176.615 175.328 -0.038 0.000 1.020 13 H CA 0.670 56.751 56.048 0.056 0.000 1.243 13 H CB 0.163 29.950 29.762 0.041 0.000 1.377 13 H HN 0.424 nan 8.280 nan 0.000 0.581 14 D N -0.053 120.300 120.400 -0.078 0.000 2.339 14 D HA 0.035 4.674 4.640 -0.002 0.000 0.217 14 D C -0.399 175.598 176.300 -0.505 0.000 1.050 14 D CA 0.337 54.139 54.000 -0.330 0.000 0.856 14 D CB 0.101 40.574 40.800 -0.545 0.000 0.922 14 D HN 0.165 nan 8.370 nan 0.000 0.518 15 F N 0.113 120.008 119.950 -0.091 0.000 2.458 15 F HA 0.382 4.908 4.527 -0.002 0.000 0.330 15 F C 0.830 176.625 175.800 -0.009 0.000 1.082 15 F CA -0.537 57.419 58.000 -0.074 0.000 0.995 15 F CB 1.790 40.726 39.000 -0.107 0.000 1.170 15 F HN -0.463 nan 8.300 nan 0.000 0.478 16 T N 2.875 117.543 114.554 0.190 0.000 2.824 16 T HA 0.649 4.998 4.350 -0.002 0.000 0.282 16 T C -0.769 174.021 174.700 0.150 0.000 0.993 16 T CA -0.632 61.552 62.100 0.140 0.000 0.967 16 T CB 1.375 70.293 68.868 0.084 0.000 0.960 16 T HN 0.511 nan 8.240 nan 0.000 0.441 17 V N 0.711 120.718 119.914 0.156 0.000 3.141 17 V HA 0.736 4.855 4.120 -0.002 0.000 0.312 17 V C -0.874 175.355 176.094 0.225 0.000 1.157 17 V CA -1.375 61.022 62.300 0.163 0.000 1.041 17 V CB 1.883 33.795 31.823 0.148 0.000 1.071 17 V HN 0.695 nan 8.190 nan 0.000 0.441 18 K N 1.242 121.791 120.400 0.247 0.000 2.110 18 K HA 0.514 4.833 4.320 -0.002 0.000 0.263 18 K C -0.776 176.056 176.600 0.387 0.000 0.975 18 K CA -0.469 55.971 56.287 0.256 0.000 0.895 18 K CB 1.189 33.792 32.500 0.173 0.000 1.060 18 K HN 1.004 nan 8.250 nan 0.000 0.448 19 D N 0.410 120.993 120.400 0.306 0.000 2.506 19 D HA 0.182 4.821 4.640 -0.002 0.000 0.272 19 D C 0.789 177.157 176.300 0.113 0.000 1.214 19 D CA -0.648 53.482 54.000 0.216 0.000 1.067 19 D CB 0.396 41.237 40.800 0.069 0.000 1.117 19 D HN 0.371 nan 8.370 nan 0.000 0.578 20 A N -0.847 121.984 122.820 0.020 0.000 2.125 20 A HA -0.130 4.189 4.320 -0.002 0.000 0.219 20 A C 1.510 179.111 177.584 0.029 0.000 1.156 20 A CA 1.013 53.064 52.037 0.024 0.000 0.671 20 A CB -0.529 18.462 19.000 -0.016 0.000 0.794 20 A HN 0.339 nan 8.150 nan 0.000 0.459 21 K N -0.272 120.146 120.400 0.030 0.000 2.437 21 K HA 0.105 4.424 4.320 -0.002 0.000 0.205 21 K C -0.201 176.425 176.600 0.043 0.000 1.026 21 K CA 0.118 56.422 56.287 0.029 0.000 1.153 21 K CB 0.313 32.823 32.500 0.018 0.000 0.863 21 K HN 0.454 nan 8.250 nan 0.000 0.502 22 E N -0.115 120.123 120.200 0.063 0.000 3.496 22 E HA -0.182 4.167 4.350 -0.002 0.000 0.300 22 E C -0.478 176.166 176.600 0.074 0.000 0.877 22 E CA 0.557 56.999 56.400 0.070 0.000 1.050 22 E CB -1.583 28.146 29.700 0.049 0.000 1.532 22 E HN 0.356 nan 8.360 nan 0.000 0.447 23 N N 1.920 120.668 118.700 0.080 0.000 2.498 23 N HA 0.143 4.882 4.740 -0.002 0.000 0.287 23 N C 0.051 175.629 175.510 0.112 0.000 1.097 23 N CA -0.317 52.780 53.050 0.078 0.000 0.973 23 N CB 0.837 39.361 38.487 0.061 0.000 1.153 23 N HN -0.060 nan 8.380 nan 0.000 0.472 24 D N 0.492 120.951 120.400 0.099 0.000 2.382 24 D HA 0.167 4.806 4.640 -0.002 0.000 0.240 24 D C -0.207 176.177 176.300 0.140 0.000 1.146 24 D CA 0.322 54.393 54.000 0.118 0.000 0.897 24 D CB 1.230 42.080 40.800 0.083 0.000 1.197 24 D HN 0.031 nan 8.370 nan 0.000 0.432 25 V N 1.947 121.969 119.914 0.179 0.000 2.567 25 V HA 0.046 4.165 4.120 -0.002 0.000 0.298 25 V C -0.412 175.780 176.094 0.162 0.000 1.047 25 V CA -0.945 61.478 62.300 0.205 0.000 0.880 25 V CB 1.968 34.040 31.823 0.415 0.000 1.009 25 V HN 0.399 nan 8.190 nan 0.000 0.429 26 D N 4.102 124.552 120.400 0.082 0.000 2.352 26 D HA 0.234 4.873 4.640 -0.002 0.000 0.245 26 D C 1.124 177.458 176.300 0.058 0.000 1.224 26 D CA -0.016 54.017 54.000 0.056 0.000 0.879 26 D CB 1.297 42.099 40.800 0.002 0.000 1.057 26 D HN 0.485 nan 8.370 nan 0.000 0.491 27 L N 2.781 124.108 121.223 0.173 0.000 2.349 27 L HA -0.183 4.156 4.340 -0.002 0.000 0.220 27 L C 2.266 179.258 176.870 0.204 0.000 1.130 27 L CA 0.885 55.921 54.840 0.327 0.000 0.791 27 L CB -0.517 41.772 42.059 0.384 0.000 0.918 27 L HN 0.402 nan 8.230 nan 0.000 0.444 28 S N 0.525 116.254 115.700 0.049 0.000 2.469 28 S HA -0.158 4.311 4.470 -0.002 0.000 0.238 28 S C 1.815 176.284 174.600 -0.218 0.000 0.998 28 S CA 0.957 59.093 58.200 -0.106 0.000 0.957 28 S CB -0.760 62.405 63.200 -0.059 0.000 0.764 28 S HN 0.669 nan 8.310 nan 0.000 0.514 29 I N -3.154 117.271 120.570 -0.240 0.000 2.830 29 I HA 0.143 4.312 4.170 -0.002 0.000 0.263 29 I C 0.969 176.861 176.117 -0.376 0.000 1.230 29 I CA 0.880 61.975 61.300 -0.342 0.000 1.480 29 I CB -0.569 37.157 38.000 -0.458 0.000 1.095 29 I HN 0.067 nan 8.210 nan 0.000 0.455 30 F N 1.753 121.683 119.950 -0.033 0.000 2.692 30 F HA 0.322 4.848 4.527 -0.002 0.000 0.303 30 F C 1.160 176.914 175.800 -0.076 0.000 1.114 30 F CA -0.686 57.323 58.000 0.015 0.000 1.361 30 F CB -0.555 38.517 39.000 0.120 0.000 1.063 30 F HN -0.043 nan 8.300 nan 0.000 0.550 31 K N 0.616 120.896 120.400 -0.201 0.000 2.485 31 K HA 0.355 4.674 4.320 -0.002 0.000 0.277 31 K C 1.294 177.889 176.600 -0.009 0.000 0.990 31 K CA 1.083 57.168 56.287 -0.336 0.000 0.994 31 K CB 0.213 32.486 32.500 -0.378 0.000 0.906 31 K HN 0.347 nan 8.250 nan 0.000 0.488 32 G N 2.395 111.250 108.800 0.092 0.000 2.199 32 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.254 32 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.254 32 G C -0.277 174.695 174.900 0.120 0.000 0.982 32 G CA 0.612 45.770 45.100 0.098 0.000 0.632 32 G HN 0.573 nan 8.290 nan 0.000 0.529 33 K N -0.315 120.182 120.400 0.163 0.000 2.281 33 K HA 0.680 4.999 4.320 -0.002 0.000 0.242 33 K C -0.190 176.504 176.600 0.158 0.000 0.971 33 K CA -0.927 55.456 56.287 0.161 0.000 0.834 33 K CB 2.789 35.411 32.500 0.203 0.000 1.181 33 K HN 0.002 nan 8.250 nan 0.000 0.435 34 V N 3.418 123.399 119.914 0.112 0.000 2.465 34 V HA 0.259 4.378 4.120 -0.002 0.000 0.279 34 V C -0.270 175.866 176.094 0.071 0.000 1.045 34 V CA -0.597 61.752 62.300 0.081 0.000 0.938 34 V CB 0.622 32.468 31.823 0.038 0.000 0.986 34 V HN 0.477 nan 8.190 nan 0.000 0.467 35 L N 5.917 127.177 121.223 0.061 0.000 2.313 35 L HA 0.546 4.885 4.340 -0.002 0.000 0.283 35 L C -0.632 176.244 176.870 0.010 0.000 1.013 35 L CA -0.694 54.159 54.840 0.021 0.000 0.816 35 L CB 1.597 43.668 42.059 0.021 0.000 1.236 35 L HN 0.446 nan 8.230 nan 0.000 0.419 36 L N 5.652 126.862 121.223 -0.021 0.000 2.283 36 L HA 0.508 4.847 4.340 -0.002 0.000 0.281 36 L C -0.483 176.372 176.870 -0.025 0.000 1.033 36 L CA 0.008 54.828 54.840 -0.034 0.000 0.848 36 L CB 0.553 42.557 42.059 -0.092 0.000 1.226 36 L HN 0.398 nan 8.230 nan 0.000 0.429 37 I N 5.655 126.259 120.570 0.056 0.000 2.325 37 I HA 0.412 4.581 4.170 -0.002 0.000 0.291 37 I C -0.587 175.647 176.117 0.196 0.000 1.019 37 I CA -0.599 60.783 61.300 0.137 0.000 1.302 37 I CB 1.315 39.366 38.000 0.085 0.000 1.401 37 I HN 0.280 nan 8.210 nan 0.000 0.485 38 V N 6.031 126.070 119.914 0.208 0.000 2.638 38 V HA 0.292 4.411 4.120 -0.002 0.000 0.306 38 V C -0.374 175.867 176.094 0.246 0.000 1.052 38 V CA -0.975 61.435 62.300 0.182 0.000 0.885 38 V CB 2.063 33.906 31.823 0.033 0.000 0.999 38 V HN 0.784 nan 8.190 nan 0.000 0.424 39 N N 4.205 123.028 118.700 0.206 0.000 2.419 39 N HA 0.442 5.181 4.740 -0.002 0.000 0.264 39 N C -0.393 174.987 175.510 -0.216 0.000 1.031 39 N CA -0.306 52.799 53.050 0.092 0.000 0.951 39 N CB 2.216 40.739 38.487 0.059 0.000 1.101 39 N HN 0.573 nan 8.380 nan 0.000 0.488 40 V N -0.949 118.829 119.914 -0.226 0.000 3.193 40 V HA 1.023 5.142 4.120 -0.002 0.000 0.320 40 V C -0.024 175.830 176.094 -0.400 0.000 1.112 40 V CA -1.111 60.861 62.300 -0.546 0.000 1.026 40 V CB 1.040 32.837 31.823 -0.043 0.000 1.128 40 V HN 1.012 nan 8.190 nan 0.000 0.452 41 A N 0.555 123.163 122.820 -0.353 0.000 2.566 41 A HA 0.683 5.002 4.320 -0.002 0.000 0.297 41 A C 0.178 177.932 177.584 0.284 0.000 1.059 41 A CA 0.124 52.134 52.037 -0.044 0.000 0.691 41 A CB 1.458 20.377 19.000 -0.134 0.000 1.282 41 A HN 0.917 nan 8.150 nan 0.000 0.401 42 S N 0.259 116.065 115.700 0.177 0.000 2.458 42 S HA 0.032 4.501 4.470 -0.002 0.000 0.223 42 S C 0.963 175.567 174.600 0.007 0.000 1.019 42 S CA 0.888 59.166 58.200 0.129 0.000 0.937 42 S CB -0.051 62.958 63.200 -0.318 0.000 0.788 42 S HN 0.649 nan 8.310 nan 0.000 0.511 43 K N 0.726 121.127 120.400 0.001 0.000 2.814 43 K HA 0.297 4.616 4.320 -0.002 0.000 0.213 43 K C -0.521 176.166 176.600 0.145 0.000 1.113 43 K CA -0.219 56.084 56.287 0.026 0.000 1.145 43 K CB 0.440 32.912 32.500 -0.046 0.000 0.948 43 K HN 0.220 nan 8.250 nan 0.000 0.464 44 C N -1.029 118.425 119.300 0.258 0.000 2.397 44 C HA 0.505 4.964 4.460 -0.002 0.000 0.343 44 C C 2.106 177.276 174.990 0.300 0.000 1.188 44 C CA -0.444 58.765 59.018 0.319 0.000 1.992 44 C CB 0.605 28.609 27.740 0.440 0.000 2.358 44 C HN 0.771 nan 8.230 nan 0.000 0.518 45 G N 2.358 111.317 108.800 0.266 0.000 2.471 45 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.219 45 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.219 45 G C 1.122 176.116 174.900 0.158 0.000 1.125 45 G CA 0.624 45.839 45.100 0.192 0.000 0.775 45 G HN 0.791 nan 8.290 nan 0.000 0.548 46 M N 0.644 120.353 119.600 0.182 0.000 2.495 46 M HA 0.093 4.572 4.480 -0.002 0.000 0.237 46 M C 2.336 178.512 176.300 -0.206 0.000 1.131 46 M CA 0.273 55.578 55.300 0.008 0.000 1.032 46 M CB 0.108 32.730 32.600 0.038 0.000 1.513 46 M HN 0.028 nan 8.290 nan 0.000 0.488 47 T N 1.151 115.765 114.554 0.100 0.000 2.622 47 T HA -0.139 4.210 4.350 -0.002 0.000 0.266 47 T C 1.621 176.357 174.700 0.059 0.000 1.047 47 T CA 1.662 63.890 62.100 0.214 0.000 1.159 47 T CB -0.315 68.905 68.868 0.587 0.000 0.863 47 T HN 0.392 nan 8.240 nan 0.000 0.422 48 N N 1.410 120.215 118.700 0.175 0.000 2.036 48 N HA -0.119 4.620 4.740 -0.002 0.000 0.195 48 N C 2.319 177.785 175.510 -0.074 0.000 1.037 48 N CA 1.852 54.990 53.050 0.147 0.000 0.855 48 N CB -0.780 37.856 38.487 0.249 0.000 1.033 48 N HN 0.571 nan 8.380 nan 0.000 0.423 49 S N 0.819 116.466 115.700 -0.089 0.000 2.368 49 S HA -0.038 4.431 4.470 -0.002 0.000 0.225 49 S C 1.682 176.140 174.600 -0.236 0.000 1.030 49 S CA 0.839 58.964 58.200 -0.127 0.000 0.999 49 S CB -0.408 62.730 63.200 -0.103 0.000 0.844 49 S HN 0.253 nan 8.310 nan 0.000 0.459 50 N N 0.493 118.942 118.700 -0.419 0.000 2.120 50 N HA -0.053 4.686 4.740 -0.002 0.000 0.188 50 N C 1.600 176.825 175.510 -0.475 0.000 1.024 50 N CA 1.548 54.254 53.050 -0.574 0.000 0.852 50 N CB -0.354 37.385 38.487 -1.247 0.000 1.003 50 N HN 0.527 nan 8.380 nan 0.000 0.424 51 Y N 1.323 121.310 120.300 -0.521 0.000 2.220 51 Y HA -0.043 4.506 4.550 -0.001 0.000 0.291 51 Y C 2.502 178.212 175.900 -0.316 0.000 1.129 51 Y CA 1.071 58.876 58.100 -0.492 0.000 1.161 51 Y CB -0.268 37.406 38.460 -1.310 0.000 0.997 51 Y HN 0.043 nan 8.280 nan 0.000 0.522 52 A N 0.181 122.899 122.820 -0.171 0.000 1.902 52 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 52 A C 2.004 179.586 177.584 -0.003 0.000 1.181 52 A CA 2.021 54.045 52.037 -0.021 0.000 0.623 52 A CB -0.578 18.423 19.000 0.002 0.000 0.818 52 A HN 0.510 nan 8.150 nan 0.000 0.443 53 E N -0.837 119.327 120.200 -0.060 0.000 2.107 53 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 53 E C 2.072 178.653 176.600 -0.033 0.000 0.982 53 E CA 1.076 57.447 56.400 -0.049 0.000 0.809 53 E CB -0.221 29.424 29.700 -0.092 0.000 0.756 53 E HN 0.647 nan 8.360 nan 0.000 0.459 54 M N 0.766 120.321 119.600 -0.074 0.000 2.159 54 M HA -0.145 4.334 4.480 -0.002 0.000 0.263 54 M C 1.770 178.145 176.300 0.124 0.000 1.063 54 M CA 0.938 56.180 55.300 -0.095 0.000 1.110 54 M CB -0.173 32.241 32.600 -0.310 0.000 1.374 54 M HN 0.041 nan 8.290 nan 0.000 0.411 55 N N 0.388 119.226 118.700 0.230 0.000 2.120 55 N HA -0.155 4.584 4.740 -0.002 0.000 0.188 55 N C 1.651 177.291 175.510 0.217 0.000 1.024 55 N CA 1.310 54.537 53.050 0.295 0.000 0.852 55 N CB -0.392 38.226 38.487 0.218 0.000 1.003 55 N HN 0.485 nan 8.380 nan 0.000 0.424 56 Q N 0.467 120.344 119.800 0.129 0.000 2.061 56 Q HA -0.045 4.294 4.340 -0.002 0.000 0.204 56 Q C 2.233 178.297 176.000 0.106 0.000 0.984 56 Q CA 0.976 56.831 55.803 0.087 0.000 0.846 56 Q CB -0.160 28.608 28.738 0.050 0.000 0.902 56 Q HN 0.352 nan 8.270 nan 0.000 0.421 57 L N -0.878 120.431 121.223 0.142 0.000 2.046 57 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 57 L C 2.329 179.374 176.870 0.292 0.000 1.077 57 L CA 1.090 56.068 54.840 0.229 0.000 0.747 57 L CB -0.463 41.693 42.059 0.161 0.000 0.896 57 L HN 0.284 nan 8.230 nan 0.000 0.432 58 Y N 1.060 121.432 120.300 0.121 0.000 2.163 58 Y HA -0.223 4.326 4.550 -0.002 0.000 0.288 58 Y C 2.702 178.657 175.900 0.092 0.000 1.136 58 Y CA 1.337 59.523 58.100 0.143 0.000 1.147 58 Y CB -0.079 38.526 38.460 0.242 0.000 0.987 58 Y HN 0.148 nan 8.280 nan 0.000 0.509 59 E N 0.269 120.548 120.200 0.133 0.000 2.118 59 E HA -0.201 4.148 4.350 -0.002 0.000 0.195 59 E C 2.061 178.597 176.600 -0.106 0.000 0.992 59 E CA 1.391 57.792 56.400 0.002 0.000 0.804 59 E CB -0.221 29.497 29.700 0.029 0.000 0.741 59 E HN 0.511 nan 8.360 nan 0.000 0.458 60 K N -0.585 119.714 120.400 -0.168 0.000 2.116 60 K HA -0.051 4.268 4.320 -0.002 0.000 0.203 60 K C 1.499 177.739 176.600 -0.600 0.000 1.052 60 K CA 0.859 56.879 56.287 -0.445 0.000 0.952 60 K CB 0.085 32.169 32.500 -0.694 0.000 0.729 60 K HN 0.167 nan 8.250 nan 0.000 0.446 61 Y N 0.332 120.617 120.300 -0.026 0.000 2.445 61 Y HA 0.161 4.710 4.550 -0.002 0.000 0.247 61 Y C 1.827 177.680 175.900 -0.078 0.000 1.129 61 Y CA -0.412 57.669 58.100 -0.032 0.000 1.251 61 Y CB 0.232 38.693 38.460 0.001 0.000 1.176 61 Y HN -0.105 nan 8.280 nan 0.000 0.522 62 K N 1.081 121.421 120.400 -0.100 0.000 2.015 62 K HA -0.235 4.084 4.320 -0.002 0.000 0.216 62 K C 0.854 177.387 176.600 -0.112 0.000 1.052 62 K CA 2.454 58.571 56.287 -0.282 0.000 0.937 62 K CB -0.194 31.877 32.500 -0.716 0.000 0.719 62 K HN 0.207 nan 8.250 nan 0.000 0.446 63 D N 0.327 120.670 120.400 -0.096 0.000 2.350 63 D HA -0.111 4.528 4.640 -0.002 0.000 0.216 63 D C 1.703 178.008 176.300 0.008 0.000 0.968 63 D CA 0.670 54.647 54.000 -0.039 0.000 0.894 63 D CB 0.139 40.912 40.800 -0.045 0.000 0.909 63 D HN 0.352 nan 8.370 nan 0.000 0.520 64 Q N -0.556 119.269 119.800 0.041 0.000 2.424 64 Q HA 0.144 4.483 4.340 -0.002 0.000 0.204 64 Q C 1.426 177.481 176.000 0.092 0.000 0.933 64 Q CA 0.654 56.511 55.803 0.090 0.000 0.929 64 Q CB 1.070 29.922 28.738 0.189 0.000 1.037 64 Q HN 0.397 nan 8.270 nan 0.000 0.511 65 G N 0.706 109.557 108.800 0.084 0.000 2.198 65 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.156 65 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.156 65 G C -0.498 174.464 174.900 0.104 0.000 1.012 65 G CA -0.106 45.048 45.100 0.090 0.000 0.692 65 G HN 0.233 nan 8.290 nan 0.000 0.492 66 L N 1.194 122.485 121.223 0.114 0.000 2.292 66 L HA 0.921 5.260 4.340 -0.002 0.000 0.284 66 L C -0.288 176.697 176.870 0.191 0.000 1.065 66 L CA -0.907 54.010 54.840 0.129 0.000 0.806 66 L CB 1.641 43.790 42.059 0.151 0.000 1.175 66 L HN 0.146 nan 8.230 nan 0.000 0.431 67 E N 4.302 124.612 120.200 0.184 0.000 2.248 67 E HA 0.539 4.888 4.350 -0.002 0.000 0.267 67 E C -1.550 175.099 176.600 0.082 0.000 0.877 67 E CA -0.328 56.213 56.400 0.236 0.000 0.759 67 E CB 1.390 31.157 29.700 0.111 0.000 1.182 67 E HN 0.576 nan 8.360 nan 0.000 0.418 68 I N 5.158 125.743 120.570 0.025 0.000 2.362 68 I HA 0.303 4.472 4.170 -0.002 0.000 0.289 68 I C -0.557 175.434 176.117 -0.209 0.000 0.994 68 I CA -0.756 60.400 61.300 -0.241 0.000 1.158 68 I CB 0.954 38.554 38.000 -0.667 0.000 1.315 68 I HN 0.367 nan 8.210 nan 0.000 0.451 69 L N 6.720 127.859 121.223 -0.139 0.000 2.277 69 L HA 0.586 4.925 4.340 -0.002 0.000 0.284 69 L C 0.256 177.086 176.870 -0.066 0.000 1.028 69 L CA -0.513 54.312 54.840 -0.024 0.000 0.835 69 L CB 1.267 43.303 42.059 -0.039 0.000 1.215 69 L HN 0.621 nan 8.230 nan 0.000 0.425 70 A N 4.017 126.813 122.820 -0.040 0.000 2.260 70 A HA 0.710 5.029 4.320 -0.002 0.000 0.308 70 A C -0.908 176.642 177.584 -0.058 0.000 1.254 70 A CA -0.192 51.855 52.037 0.016 0.000 0.874 70 A CB 0.058 19.167 19.000 0.182 0.000 1.153 70 A HN 0.524 nan 8.150 nan 0.000 0.527 71 F N 3.833 123.899 119.950 0.193 0.000 2.347 71 F HA 0.384 4.910 4.527 -0.002 0.000 0.366 71 F C -2.273 173.554 175.800 0.045 0.000 1.107 71 F CA -2.235 55.853 58.000 0.147 0.000 1.058 71 F CB 1.904 40.959 39.000 0.092 0.000 1.236 71 F HN 0.357 nan 8.300 nan 0.000 0.456 72 P HA 0.068 nan 4.420 nan 0.000 0.268 72 P C -0.844 176.471 177.300 0.025 0.000 1.204 72 P CA -0.079 63.077 63.100 0.092 0.000 0.768 72 P CB 0.732 32.492 31.700 0.099 0.000 0.842 73 C N 3.908 123.180 119.300 -0.047 0.000 2.642 73 C HA 0.398 4.857 4.460 -0.002 0.000 0.344 73 C C 0.750 175.637 174.990 -0.171 0.000 1.110 73 C CA -0.359 58.586 59.018 -0.121 0.000 1.298 73 C CB 0.247 27.914 27.740 -0.122 0.000 1.827 73 C HN 0.581 nan 8.230 nan 0.000 0.467 74 N N 2.118 120.689 118.700 -0.214 0.000 2.251 74 N HA 0.146 4.885 4.740 -0.002 0.000 0.217 74 N C 1.242 176.536 175.510 -0.360 0.000 1.124 74 N CA 0.226 53.139 53.050 -0.229 0.000 0.843 74 N CB 0.191 38.587 38.487 -0.153 0.000 1.024 74 N HN 0.833 nan 8.380 nan 0.000 0.501 75 Q N -0.750 118.680 119.800 -0.617 0.000 2.482 75 Q HA 0.061 4.400 4.340 -0.002 0.000 0.209 75 Q C -0.653 174.690 176.000 -1.094 0.000 0.961 75 Q CA 0.583 55.864 55.803 -0.870 0.000 0.945 75 Q CB 0.191 28.265 28.738 -1.106 0.000 1.012 75 Q HN 0.333 nan 8.270 nan 0.000 0.515 76 F N -0.113 119.574 119.950 -0.439 0.000 2.359 76 F HA 0.395 4.921 4.527 -0.001 0.000 0.369 76 F C 0.926 176.262 175.800 -0.774 0.000 1.084 76 F CA -0.819 56.666 58.000 -0.858 0.000 1.096 76 F CB 1.191 39.312 39.000 -1.465 0.000 1.335 76 F HN 0.006 nan 8.300 nan 0.000 0.457 77 G N 1.236 109.925 108.800 -0.184 0.000 2.168 77 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.257 77 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.257 77 G C 0.334 175.225 174.900 -0.015 0.000 0.997 77 G CA 0.259 45.398 45.100 0.066 0.000 0.708 77 G HN 0.748 nan 8.290 nan 0.000 0.520 78 E N -1.016 119.120 120.200 -0.106 0.000 2.228 78 E HA -0.237 4.112 4.350 -0.002 0.000 0.213 78 E C 0.701 177.259 176.600 -0.070 0.000 1.282 78 E CA 0.982 57.324 56.400 -0.096 0.000 0.707 78 E CB -0.871 28.794 29.700 -0.057 0.000 1.150 78 E HN 0.856 nan 8.360 nan 0.000 0.362 79 E N 0.547 120.695 120.200 -0.087 0.000 2.419 79 E HA 0.052 4.401 4.350 -0.002 0.000 0.190 79 E C 0.357 176.922 176.600 -0.059 0.000 1.040 79 E CA 0.079 56.453 56.400 -0.044 0.000 0.900 79 E CB 0.343 30.044 29.700 0.002 0.000 1.054 79 E HN 0.134 nan 8.360 nan 0.000 0.462 80 E N 0.863 121.014 120.200 -0.082 0.000 4.139 80 E HA 0.088 4.438 4.350 -0.002 0.000 0.227 80 E C -2.056 174.501 176.600 -0.072 0.000 1.187 80 E CA -1.426 54.932 56.400 -0.070 0.000 1.324 80 E CB 0.507 30.169 29.700 -0.064 0.000 1.207 80 E HN -0.058 nan 8.360 nan 0.000 0.422 81 P HA 0.056 nan 4.420 nan 0.000 0.220 81 P C 0.901 178.170 177.300 -0.052 0.000 1.152 81 P CA 0.360 63.422 63.100 -0.063 0.000 0.812 81 P CB 0.258 31.922 31.700 -0.060 0.000 0.792 82 G N 0.830 109.596 108.800 -0.057 0.000 2.732 82 G HA2 0.225 4.184 3.960 -0.002 0.000 0.244 82 G HA3 0.225 4.184 3.960 -0.002 0.000 0.244 82 G C 0.230 175.118 174.900 -0.020 0.000 1.226 82 G CA 0.243 45.319 45.100 -0.040 0.000 0.860 82 G HN 0.306 nan 8.290 nan 0.000 0.583 83 T N -1.365 113.184 114.554 -0.010 0.000 2.788 83 T HA 0.145 4.495 4.350 -0.002 0.000 0.280 83 T C 1.420 176.128 174.700 0.013 0.000 0.984 83 T CA -0.390 61.710 62.100 0.001 0.000 0.972 83 T CB 0.819 69.688 68.868 0.001 0.000 1.039 83 T HN 0.332 nan 8.240 nan 0.000 0.530 84 N N 0.665 119.378 118.700 0.021 0.000 2.205 84 N HA -0.126 4.613 4.740 -0.002 0.000 0.186 84 N C 1.457 176.983 175.510 0.026 0.000 1.015 84 N CA 1.512 54.581 53.050 0.031 0.000 0.862 84 N CB -0.654 37.853 38.487 0.034 0.000 0.986 84 N HN 0.852 nan 8.380 nan 0.000 0.429 85 D N 0.517 120.928 120.400 0.018 0.000 2.123 85 D HA -0.076 4.563 4.640 -0.002 0.000 0.200 85 D C 1.721 178.035 176.300 0.022 0.000 0.976 85 D CA 1.024 55.033 54.000 0.014 0.000 0.831 85 D CB 0.059 40.864 40.800 0.008 0.000 0.974 85 D HN 0.267 nan 8.370 nan 0.000 0.469 86 Q N -0.296 119.517 119.800 0.022 0.000 2.170 86 Q HA -0.082 4.258 4.340 -0.002 0.000 0.203 86 Q C 2.381 178.419 176.000 0.065 0.000 0.976 86 Q CA 0.908 56.729 55.803 0.029 0.000 0.858 86 Q CB 0.057 28.797 28.738 0.003 0.000 0.907 86 Q HN 0.456 nan 8.270 nan 0.000 0.433 87 I N 0.697 121.304 120.570 0.062 0.000 2.163 87 I HA -0.250 3.919 4.170 -0.002 0.000 0.240 87 I C 2.642 178.838 176.117 0.133 0.000 1.081 87 I CA 1.625 62.992 61.300 0.110 0.000 1.353 87 I CB -0.678 37.378 38.000 0.093 0.000 1.054 87 I HN 0.326 nan 8.210 nan 0.000 0.407 88 T N -1.981 112.615 114.554 0.070 0.000 2.833 88 T HA -0.159 4.190 4.350 -0.002 0.000 0.269 88 T C 1.488 176.191 174.700 0.005 0.000 1.054 88 T CA 1.354 63.471 62.100 0.029 0.000 1.135 88 T CB -0.435 68.432 68.868 -0.002 0.000 0.869 88 T HN 0.226 nan 8.240 nan 0.000 0.466 89 D N 0.580 120.994 120.400 0.025 0.000 2.117 89 D HA 0.005 4.644 4.640 -0.002 0.000 0.198 89 D C 1.639 177.935 176.300 -0.008 0.000 0.982 89 D CA 0.724 54.725 54.000 0.001 0.000 0.828 89 D CB -0.549 40.262 40.800 0.017 0.000 0.967 89 D HN 0.427 nan 8.370 nan 0.000 0.464 90 F N 1.945 121.837 119.950 -0.096 0.000 2.095 90 F HA -0.225 4.301 4.527 -0.002 0.000 0.298 90 F C 2.185 177.849 175.800 -0.227 0.000 1.104 90 F CA 1.083 58.998 58.000 -0.141 0.000 1.232 90 F CB -0.427 38.516 39.000 -0.095 0.000 0.987 90 F HN -0.230 nan 8.300 nan 0.000 0.475 91 V N -0.331 119.441 119.914 -0.237 0.000 2.295 91 V HA -0.351 3.768 4.120 -0.002 0.000 0.246 91 V C 2.843 178.742 176.094 -0.324 0.000 1.049 91 V CA 1.850 63.952 62.300 -0.329 0.000 1.024 91 V CB -1.186 30.564 31.823 -0.121 0.000 0.648 91 V HN 0.744 nan 8.190 nan 0.000 0.447 92 C N 0.036 119.203 119.300 -0.221 0.000 2.436 92 C HA -0.196 4.263 4.460 -0.002 0.000 0.277 92 C C 3.030 177.880 174.990 -0.234 0.000 1.241 92 C CA 2.123 61.030 59.018 -0.184 0.000 1.721 92 C CB -1.196 26.470 27.740 -0.124 0.000 2.043 92 C HN 0.635 nan 8.230 nan 0.000 0.472 93 T N -0.172 114.217 114.554 -0.274 0.000 2.708 93 T HA -0.188 4.161 4.350 -0.002 0.000 0.266 93 T C 2.074 176.530 174.700 -0.407 0.000 1.037 93 T CA 1.937 63.869 62.100 -0.280 0.000 1.146 93 T CB -0.362 68.365 68.868 -0.235 0.000 0.865 93 T HN 0.665 nan 8.240 nan 0.000 0.435 94 R N -0.798 119.266 120.500 -0.727 0.000 2.140 94 R HA 0.114 4.453 4.340 -0.002 0.000 0.213 94 R C 1.127 176.859 176.300 -0.947 0.000 1.059 94 R CA 0.858 56.359 56.100 -0.999 0.000 1.000 94 R CB 0.134 29.433 30.300 -1.669 0.000 0.910 94 R HN 0.353 nan 8.270 nan 0.000 0.455 95 F N -0.265 119.492 119.950 -0.323 0.000 2.789 95 F HA 0.373 4.899 4.527 -0.001 0.000 0.320 95 F C 0.260 175.975 175.800 -0.141 0.000 1.079 95 F CA -0.482 57.400 58.000 -0.197 0.000 1.205 95 F CB 0.421 39.302 39.000 -0.198 0.000 1.046 95 F HN -0.222 nan 8.300 nan 0.000 0.586 96 K N 0.983 121.351 120.400 -0.052 0.000 3.035 96 K HA -0.163 4.156 4.320 -0.002 0.000 0.262 96 K C -0.031 176.532 176.600 -0.060 0.000 1.024 96 K CA 0.449 56.699 56.287 -0.062 0.000 0.748 96 K CB -2.030 30.447 32.500 -0.039 0.000 1.247 96 K HN 0.154 nan 8.250 nan 0.000 0.482 97 S N 0.762 116.393 115.700 -0.116 0.000 2.568 97 S HA 0.029 4.498 4.470 -0.002 0.000 0.282 97 S C 1.183 175.548 174.600 -0.391 0.000 1.338 97 S CA -0.261 57.738 58.200 -0.335 0.000 1.045 97 S CB 0.897 63.672 63.200 -0.709 0.000 0.873 97 S HN 0.286 nan 8.310 nan 0.000 0.516 98 E N -0.101 119.880 120.200 -0.365 0.000 2.511 98 E HA 0.133 4.482 4.350 -0.002 0.000 0.209 98 E C -0.402 176.101 176.600 -0.163 0.000 0.986 98 E CA -0.143 56.182 56.400 -0.126 0.000 0.974 98 E CB 0.288 30.091 29.700 0.173 0.000 1.030 98 E HN 0.677 nan 8.360 nan 0.000 0.490 99 F N 1.585 121.321 119.950 -0.355 0.000 2.382 99 F HA 0.437 4.963 4.527 -0.001 0.000 0.331 99 F C -2.152 173.490 175.800 -0.265 0.000 1.121 99 F CA -3.820 53.834 58.000 -0.578 0.000 1.183 99 F CB -0.536 37.842 39.000 -1.037 0.000 1.207 99 F HN -0.263 nan 8.300 nan 0.000 0.555 100 P HA 0.055 nan 4.420 nan 0.000 0.264 100 P C -0.624 176.535 177.300 -0.236 0.000 1.193 100 P CA 0.126 63.094 63.100 -0.221 0.000 0.763 100 P CB 0.898 32.384 31.700 -0.358 0.000 0.810 101 I N 4.355 124.750 120.570 -0.290 0.000 2.359 101 I HA 0.272 4.441 4.170 -0.002 0.000 0.284 101 I C 0.737 176.691 176.117 -0.272 0.000 1.018 101 I CA -0.811 60.406 61.300 -0.139 0.000 1.173 101 I CB -0.243 37.756 38.000 -0.002 0.000 1.326 101 I HN 0.205 nan 8.210 nan 0.000 0.462 102 F N 3.163 123.015 119.950 -0.163 0.000 2.284 102 F HA 0.161 4.687 4.527 -0.002 0.000 0.297 102 F C 1.237 177.046 175.800 0.014 0.000 1.215 102 F CA -0.231 57.703 58.000 -0.110 0.000 1.120 102 F CB 0.319 39.141 39.000 -0.297 0.000 1.426 102 F HN 0.397 nan 8.300 nan 0.000 0.514 103 D N 1.057 121.649 120.400 0.319 0.000 2.425 103 D HA 0.014 4.653 4.640 -0.002 0.000 0.247 103 D C -0.295 176.131 176.300 0.210 0.000 1.147 103 D CA -0.187 53.939 54.000 0.210 0.000 0.879 103 D CB 0.496 41.411 40.800 0.192 0.000 1.179 103 D HN 0.352 nan 8.370 nan 0.000 0.456 104 K N 3.381 123.857 120.400 0.127 0.000 2.527 104 K HA 0.142 4.461 4.320 -0.002 0.000 0.278 104 K C 0.049 176.686 176.600 0.062 0.000 0.981 104 K CA 0.187 56.525 56.287 0.086 0.000 1.009 104 K CB 0.148 32.668 32.500 0.032 0.000 0.895 104 K HN 0.599 nan 8.250 nan 0.000 0.493 105 I N -1.159 119.420 120.570 0.014 0.000 3.467 105 I HA 0.463 4.632 4.170 -0.002 0.000 0.314 105 I C -1.366 174.659 176.117 -0.152 0.000 1.177 105 I CA -1.252 60.013 61.300 -0.059 0.000 0.943 105 I CB 2.032 39.983 38.000 -0.081 0.000 1.338 105 I HN 0.340 nan 8.210 nan 0.000 0.482 106 D N 1.168 121.457 120.400 -0.186 0.000 2.192 106 D HA 0.467 5.106 4.640 -0.002 0.000 0.246 106 D C 0.765 176.887 176.300 -0.296 0.000 1.042 106 D CA -0.367 53.499 54.000 -0.224 0.000 0.847 106 D CB 2.479 43.182 40.800 -0.162 0.000 1.186 106 D HN 0.551 nan 8.370 nan 0.000 0.461 107 V N -0.394 119.328 119.914 -0.320 0.000 3.431 107 V HA 0.345 4.464 4.120 -0.002 0.000 0.253 107 V C 0.291 176.329 176.094 -0.093 0.000 1.184 107 V CA 0.346 62.426 62.300 -0.366 0.000 1.104 107 V CB -0.067 31.515 31.823 -0.401 0.000 0.799 107 V HN 0.268 nan 8.190 nan 0.000 0.462 108 N N 0.331 118.987 118.700 -0.074 0.000 2.380 108 N HA 0.716 5.455 4.740 -0.002 0.000 0.290 108 N C 0.145 175.627 175.510 -0.047 0.000 1.236 108 N CA 0.701 53.744 53.050 -0.011 0.000 0.780 108 N CB 1.932 40.447 38.487 0.047 0.000 1.438 108 N HN 0.644 nan 8.380 nan 0.000 0.491 109 G N 0.273 109.062 108.800 -0.019 0.000 2.610 109 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.304 109 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.304 109 G C 0.157 175.044 174.900 -0.022 0.000 1.309 109 G CA -0.289 44.795 45.100 -0.026 0.000 0.906 109 G HN 0.560 nan 8.290 nan 0.000 0.521 110 E N 0.289 120.476 120.200 -0.022 0.000 2.268 110 E HA -0.037 4.312 4.350 -0.002 0.000 0.195 110 E C 1.386 177.974 176.600 -0.021 0.000 0.995 110 E CA 1.013 57.403 56.400 -0.015 0.000 0.836 110 E CB 0.002 29.694 29.700 -0.013 0.000 0.763 110 E HN 0.346 nan 8.360 nan 0.000 0.491 111 N N 0.373 119.051 118.700 -0.036 0.000 2.234 111 N HA 0.152 4.891 4.740 -0.002 0.000 0.227 111 N C -0.562 174.913 175.510 -0.057 0.000 1.151 111 N CA 0.008 53.034 53.050 -0.040 0.000 0.865 111 N CB 0.888 39.348 38.487 -0.045 0.000 1.066 111 N HN -0.002 nan 8.380 nan 0.000 0.515 112 A N 0.847 123.631 122.820 -0.059 0.000 2.511 112 A HA 0.131 4.450 4.320 -0.002 0.000 0.242 112 A C 0.909 178.447 177.584 -0.076 0.000 1.069 112 A CA -0.009 51.979 52.037 -0.082 0.000 0.763 112 A CB 0.158 19.127 19.000 -0.052 0.000 1.001 112 A HN 0.197 nan 8.150 nan 0.000 0.498 113 S N 2.995 118.622 115.700 -0.123 0.000 2.558 113 S HA 0.122 4.591 4.470 -0.002 0.000 0.293 113 S C -1.307 173.231 174.600 -0.103 0.000 1.292 113 S CA -0.586 57.544 58.200 -0.116 0.000 1.063 113 S CB 0.256 63.338 63.200 -0.196 0.000 0.831 113 S HN 0.499 nan 8.310 nan 0.000 0.499 114 P HA -0.091 nan 4.420 nan 0.000 0.219 114 P C 1.466 178.506 177.300 -0.434 0.000 1.146 114 P CA 0.455 63.521 63.100 -0.056 0.000 0.808 114 P CB 0.065 31.867 31.700 0.170 0.000 0.779 115 L N -1.645 119.211 121.223 -0.611 0.000 2.017 115 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 115 L C 2.081 178.575 176.870 -0.626 0.000 1.073 115 L CA 1.981 56.249 54.840 -0.952 0.000 0.745 115 L CB -1.471 40.189 42.059 -0.665 0.000 0.894 115 L HN -0.074 nan 8.230 nan 0.000 0.432 116 Y N 0.005 119.987 120.300 -0.529 0.000 2.352 116 Y HA -0.099 4.450 4.550 -0.001 0.000 0.292 116 Y C 2.662 178.380 175.900 -0.303 0.000 1.136 116 Y CA 1.206 59.045 58.100 -0.435 0.000 1.227 116 Y CB -0.267 37.997 38.460 -0.326 0.000 0.991 116 Y HN 0.195 nan 8.280 nan 0.000 0.545 117 R N -1.506 118.931 120.500 -0.105 0.000 2.092 117 R HA -0.160 4.179 4.340 -0.002 0.000 0.231 117 R C 2.024 178.288 176.300 -0.061 0.000 1.119 117 R CA 1.559 57.631 56.100 -0.046 0.000 0.970 117 R CB -0.623 29.681 30.300 0.006 0.000 0.864 117 R HN 0.300 nan 8.270 nan 0.000 0.440 118 F N 1.468 121.252 119.950 -0.276 0.000 2.186 118 F HA -0.063 4.463 4.527 -0.001 0.000 0.299 118 F C 1.787 177.426 175.800 -0.268 0.000 1.090 118 F CA 1.185 59.056 58.000 -0.215 0.000 1.307 118 F CB -0.123 38.724 39.000 -0.256 0.000 1.019 118 F HN -0.115 nan 8.300 nan 0.000 0.489 119 L N 0.152 121.078 121.223 -0.495 0.000 2.083 119 L HA -0.229 4.110 4.340 -0.002 0.000 0.209 119 L C 2.215 178.845 176.870 -0.400 0.000 1.083 119 L CA 1.465 55.880 54.840 -0.708 0.000 0.752 119 L CB -0.687 40.540 42.059 -1.386 0.000 0.899 119 L HN 0.059 nan 8.230 nan 0.000 0.433 120 K N 0.070 120.321 120.400 -0.248 0.000 2.442 120 K HA -0.047 4.272 4.320 -0.002 0.000 0.198 120 K C 1.761 178.331 176.600 -0.051 0.000 1.042 120 K CA 0.676 56.954 56.287 -0.015 0.000 0.958 120 K CB 0.024 32.532 32.500 0.015 0.000 0.766 120 K HN 0.340 nan 8.250 nan 0.000 0.474 121 L N 0.489 121.585 121.223 -0.211 0.000 2.558 121 L HA 0.068 4.407 4.340 -0.002 0.000 0.225 121 L C 1.206 177.869 176.870 -0.345 0.000 1.128 121 L CA -0.481 54.208 54.840 -0.252 0.000 0.868 121 L CB -0.344 41.526 42.059 -0.314 0.000 1.006 121 L HN 0.100 nan 8.230 nan 0.000 0.454 122 G N 0.311 108.926 108.800 -0.307 0.000 2.474 122 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.233 122 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.233 122 G C 0.259 174.678 174.900 -0.802 0.000 1.278 122 G CA -0.325 44.543 45.100 -0.387 0.000 0.861 122 G HN 0.222 nan 8.290 nan 0.000 0.567 123 K N 1.749 121.584 120.400 -0.941 0.000 3.730 123 K HA -0.156 4.163 4.320 -0.002 0.000 0.276 123 K C -0.087 176.183 176.600 -0.550 0.000 0.904 123 K CA 1.013 56.658 56.287 -1.070 0.000 0.741 123 K CB -1.075 30.783 32.500 -1.069 0.000 1.542 123 K HN 0.928 nan 8.250 nan 0.000 0.446 124 W N -0.930 120.207 121.300 -0.273 0.000 5.538 124 W HA -0.287 4.373 4.660 -0.001 0.000 0.377 124 W C 1.179 177.592 176.519 -0.176 0.000 1.406 124 W CA 1.338 58.571 57.345 -0.186 0.000 0.940 124 W CB -2.519 26.852 29.460 -0.148 0.000 2.536 124 W HN 0.946 nan 8.180 nan 0.000 1.504 125 G N -1.031 107.710 108.800 -0.099 0.000 2.179 125 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.260 125 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.260 125 G C 0.886 175.757 174.900 -0.049 0.000 0.977 125 G CA 0.341 45.408 45.100 -0.055 0.000 0.641 125 G HN 0.439 nan 8.290 nan 0.000 0.533 126 I N -0.168 120.319 120.570 -0.138 0.000 2.454 126 I HA -0.041 4.128 4.170 -0.002 0.000 0.254 126 I C 1.559 177.728 176.117 0.087 0.000 1.156 126 I CA 1.013 62.261 61.300 -0.086 0.000 1.433 126 I CB -0.241 37.644 38.000 -0.191 0.000 1.082 126 I HN 0.172 nan 8.210 nan 0.000 0.432 127 F N 0.503 120.438 119.950 -0.025 0.000 2.660 127 F HA 0.282 4.808 4.527 -0.002 0.000 0.297 127 F C 2.018 177.820 175.800 0.003 0.000 1.132 127 F CA -0.666 57.322 58.000 -0.019 0.000 1.372 127 F CB -1.412 37.612 39.000 0.040 0.000 1.003 127 F HN -0.097 nan 8.300 nan 0.000 0.524 128 G N -0.527 108.360 108.800 0.144 0.000 2.470 128 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.220 128 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.220 128 G C 0.588 175.542 174.900 0.089 0.000 1.121 128 G CA 0.094 45.247 45.100 0.089 0.000 0.766 128 G HN 0.183 nan 8.290 nan 0.000 0.553 129 D N 1.378 121.831 120.400 0.088 0.000 2.443 129 D HA 0.054 4.693 4.640 -0.002 0.000 0.234 129 D C -0.186 176.162 176.300 0.080 0.000 1.172 129 D CA 0.328 54.368 54.000 0.067 0.000 0.878 129 D CB 0.705 41.522 40.800 0.028 0.000 1.204 129 D HN 0.043 nan 8.370 nan 0.000 0.453 130 D N 0.442 120.894 120.400 0.087 0.000 2.362 130 D HA 0.098 4.737 4.640 -0.002 0.000 0.242 130 D C 0.571 176.940 176.300 0.116 0.000 1.132 130 D CA -0.345 53.726 54.000 0.119 0.000 0.907 130 D CB 0.711 41.589 40.800 0.129 0.000 1.195 130 D HN 0.126 nan 8.370 nan 0.000 0.429 131 I N 2.912 123.585 120.570 0.172 0.000 2.742 131 I HA -0.137 4.033 4.170 -0.002 0.000 0.287 131 I C 1.833 177.967 176.117 0.028 0.000 1.186 131 I CA 0.260 61.626 61.300 0.110 0.000 1.417 131 I CB 0.018 38.151 38.000 0.222 0.000 1.377 131 I HN 0.356 nan 8.210 nan 0.000 0.556 132 Q N 6.055 125.809 119.800 -0.077 0.000 2.311 132 Q HA -0.050 4.289 4.340 -0.002 0.000 0.203 132 Q C 0.477 176.455 176.000 -0.036 0.000 0.954 132 Q CA 1.017 56.822 55.803 0.003 0.000 0.885 132 Q CB 0.883 29.655 28.738 0.057 0.000 0.963 132 Q HN 0.807 nan 8.270 nan 0.000 0.471 133 W N -0.069 120.724 121.300 -0.845 0.000 2.748 133 W HA 0.208 4.867 4.660 -0.002 0.000 0.436 133 W C -1.410 174.435 176.519 -1.124 0.000 1.018 133 W CA -0.786 55.869 57.345 -1.150 0.000 1.152 133 W CB 0.221 29.467 29.460 -0.357 0.000 1.471 133 W HN -0.173 nan 8.180 nan 0.000 0.594 134 N N 1.389 119.554 118.700 -0.892 0.000 2.479 134 N HA 0.181 4.920 4.740 -0.002 0.000 0.257 134 N C -0.379 175.075 175.510 -0.093 0.000 1.232 134 N CA 0.979 53.739 53.050 -0.484 0.000 0.920 134 N CB -0.072 38.177 38.487 -0.396 0.000 1.105 134 N HN 0.381 nan 8.380 nan 0.000 0.444 135 F N -2.346 117.575 119.950 -0.048 0.000 3.058 135 F HA -0.232 4.294 4.527 -0.002 0.000 0.295 135 F C 0.664 176.436 175.800 -0.047 0.000 0.875 135 F CA 0.144 58.123 58.000 -0.035 0.000 1.150 135 F CB -2.104 36.882 39.000 -0.025 0.000 1.175 135 F HN 0.505 nan 8.300 nan 0.000 0.599 136 A N -0.141 122.705 122.820 0.044 0.000 2.322 136 A HA 0.752 5.071 4.320 -0.002 0.000 0.269 136 A C 0.354 177.927 177.584 -0.018 0.000 1.094 136 A CA -0.328 51.688 52.037 -0.035 0.000 0.807 136 A CB 0.817 19.756 19.000 -0.101 0.000 1.047 136 A HN 0.236 nan 8.150 nan 0.000 0.487 137 K N -0.116 120.204 120.400 -0.134 0.000 2.385 137 K HA 0.737 5.056 4.320 -0.002 0.000 0.248 137 K C -1.576 174.856 176.600 -0.280 0.000 0.955 137 K CA -0.029 56.206 56.287 -0.088 0.000 0.816 137 K CB 1.708 34.158 32.500 -0.084 0.000 1.250 137 K HN 0.493 nan 8.250 nan 0.000 0.434 138 F N 1.216 121.134 119.950 -0.053 0.000 2.565 138 F HA 0.507 5.033 4.527 -0.002 0.000 0.313 138 F C -0.818 174.951 175.800 -0.052 0.000 1.091 138 F CA -0.781 57.142 58.000 -0.129 0.000 0.915 138 F CB 1.431 40.284 39.000 -0.245 0.000 1.208 138 F HN 0.048 nan 8.300 nan 0.000 0.453 139 L N 4.110 125.433 121.223 0.168 0.000 2.333 139 L HA 0.708 5.047 4.340 -0.002 0.000 0.280 139 L C -1.107 175.821 176.870 0.096 0.000 1.004 139 L CA -0.930 53.980 54.840 0.117 0.000 0.820 139 L CB 1.837 43.980 42.059 0.141 0.000 1.247 139 L HN 0.293 nan 8.230 nan 0.000 0.416 140 V N 2.376 122.330 119.914 0.067 0.000 2.555 140 V HA 0.342 4.461 4.120 -0.002 0.000 0.302 140 V C -0.091 176.037 176.094 0.057 0.000 1.038 140 V CA -0.947 61.384 62.300 0.052 0.000 0.887 140 V CB 1.920 33.764 31.823 0.036 0.000 0.991 140 V HN 0.883 nan 8.190 nan 0.000 0.434 141 N N 3.589 122.317 118.700 0.047 0.000 2.327 141 N HA 0.191 4.930 4.740 -0.002 0.000 0.257 141 N C 0.588 176.154 175.510 0.093 0.000 1.281 141 N CA -0.525 52.560 53.050 0.058 0.000 0.942 141 N CB 0.397 38.910 38.487 0.043 0.000 1.199 141 N HN 0.504 nan 8.380 nan 0.000 0.532 142 K N -1.206 119.260 120.400 0.109 0.000 2.211 142 K HA -0.089 4.230 4.320 -0.002 0.000 0.204 142 K C 0.021 176.766 176.600 0.242 0.000 1.047 142 K CA 1.299 57.685 56.287 0.165 0.000 0.935 142 K CB -0.125 32.447 32.500 0.121 0.000 0.728 142 K HN 0.528 nan 8.250 nan 0.000 0.452 143 D N -0.351 120.135 120.400 0.144 0.000 2.328 143 D HA 0.037 4.677 4.640 -0.002 0.000 0.226 143 D C 0.868 177.097 176.300 -0.118 0.000 1.066 143 D CA 0.590 54.664 54.000 0.124 0.000 0.861 143 D CB 0.729 41.568 40.800 0.065 0.000 0.912 143 D HN 0.394 nan 8.370 nan 0.000 0.521 144 G N 1.268 109.890 108.800 -0.297 0.000 2.136 144 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.242 144 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.242 144 G C 0.195 174.993 174.900 -0.171 0.000 0.989 144 G CA -0.196 44.526 45.100 -0.631 0.000 0.682 144 G HN 0.174 nan 8.290 nan 0.000 0.522 145 Q N -0.117 119.643 119.800 -0.066 0.000 2.257 145 Q HA 0.527 4.866 4.340 -0.002 0.000 0.255 145 Q C 0.309 176.301 176.000 -0.014 0.000 0.920 145 Q CA -0.688 55.104 55.803 -0.019 0.000 0.927 145 Q CB 2.208 30.922 28.738 -0.040 0.000 1.229 145 Q HN 0.509 nan 8.270 nan 0.000 0.433 146 V N 4.465 124.360 119.914 -0.031 0.000 2.439 146 V HA 0.083 4.202 4.120 -0.002 0.000 0.271 146 V C 0.786 176.941 176.094 0.102 0.000 1.040 146 V CA 0.272 62.593 62.300 0.035 0.000 1.002 146 V CB 0.424 32.251 31.823 0.008 0.000 1.000 146 V HN 0.689 nan 8.190 nan 0.000 0.477 147 V N 2.576 122.575 119.914 0.142 0.000 3.570 147 V HA 0.531 4.650 4.120 -0.002 0.000 0.257 147 V C 0.478 176.722 176.094 0.250 0.000 1.272 147 V CA 0.323 62.710 62.300 0.145 0.000 1.079 147 V CB 0.196 32.059 31.823 0.067 0.000 0.829 147 V HN 0.771 nan 8.190 nan 0.000 0.454 148 D N 0.627 121.108 120.400 0.136 0.000 2.732 148 D HA 0.556 5.195 4.640 -0.002 0.000 0.229 148 D C -1.184 174.720 176.300 -0.659 0.000 1.152 148 D CA -0.381 53.524 54.000 -0.158 0.000 0.854 148 D CB 3.355 44.100 40.800 -0.092 0.000 1.590 148 D HN 0.250 nan 8.370 nan 0.000 0.468 149 R N 1.451 121.203 120.500 -1.247 0.000 2.673 149 R HA 0.516 4.855 4.340 -0.002 0.000 0.281 149 R C -1.771 173.827 176.300 -1.169 0.000 0.991 149 R CA -0.517 54.740 56.100 -1.405 0.000 0.896 149 R CB 1.417 30.529 30.300 -1.981 0.000 1.201 149 R HN 0.360 nan 8.270 nan 0.000 0.457 150 Y N 1.510 121.442 120.300 -0.613 0.000 2.512 150 Y HA 0.370 4.919 4.550 -0.002 0.000 0.348 150 Y C -0.691 175.018 175.900 -0.318 0.000 0.990 150 Y CA -0.883 57.026 58.100 -0.318 0.000 1.033 150 Y CB 1.182 39.522 38.460 -0.199 0.000 1.259 150 Y HN 0.426 nan 8.280 nan 0.000 0.461 151 Y N 2.736 123.012 120.300 -0.040 0.000 2.397 151 Y HA 0.113 4.662 4.550 -0.002 0.000 0.335 151 Y C -1.301 174.596 175.900 -0.006 0.000 1.213 151 Y CA -1.263 56.809 58.100 -0.046 0.000 1.391 151 Y CB 0.310 38.750 38.460 -0.034 0.000 1.293 151 Y HN 0.460 nan 8.280 nan 0.000 0.557 152 P HA -0.230 nan 4.420 nan 0.000 0.217 152 P C 1.309 178.691 177.300 0.136 0.000 1.151 152 P CA 2.748 65.931 63.100 0.139 0.000 0.849 152 P CB -0.066 31.742 31.700 0.181 0.000 0.787 153 T N -5.580 109.053 114.554 0.131 0.000 3.051 153 T HA -0.033 4.316 4.350 -0.002 0.000 0.269 153 T C 0.704 175.429 174.700 0.042 0.000 1.127 153 T CA 0.738 62.880 62.100 0.070 0.000 1.107 153 T CB -1.273 67.619 68.868 0.040 0.000 0.898 153 T HN 0.008 nan 8.240 nan 0.000 0.517 154 T N 4.021 118.613 114.554 0.063 0.000 2.739 154 T HA 0.417 4.766 4.350 -0.002 0.000 0.298 154 T C 0.542 175.213 174.700 -0.049 0.000 0.929 154 T CA -0.459 61.656 62.100 0.025 0.000 1.014 154 T CB 0.534 69.456 68.868 0.089 0.000 0.914 154 T HN 0.616 nan 8.240 nan 0.000 0.509 155 S N 4.286 119.944 115.700 -0.070 0.000 2.573 155 S HA 0.130 4.599 4.470 -0.002 0.000 0.277 155 S C -1.579 172.930 174.600 -0.151 0.000 1.346 155 S CA -1.051 57.081 58.200 -0.113 0.000 1.034 155 S CB 0.668 63.810 63.200 -0.098 0.000 0.879 155 S HN 0.250 nan 8.310 nan 0.000 0.528 156 P HA -0.143 nan 4.420 nan 0.000 0.216 156 P C 1.456 178.661 177.300 -0.157 0.000 1.154 156 P CA 1.268 64.254 63.100 -0.190 0.000 0.865 156 P CB -0.101 31.492 31.700 -0.177 0.000 0.789 157 L N -1.279 119.881 121.223 -0.104 0.000 2.261 157 L HA -0.157 4.182 4.340 -0.002 0.000 0.216 157 L C 2.097 178.920 176.870 -0.077 0.000 1.114 157 L CA 1.289 56.091 54.840 -0.063 0.000 0.777 157 L CB -0.833 41.205 42.059 -0.035 0.000 0.910 157 L HN 0.017 nan 8.230 nan 0.000 0.440 158 S N -0.247 115.387 115.700 -0.111 0.000 2.481 158 S HA -0.028 4.441 4.470 -0.002 0.000 0.231 158 S C 1.591 176.094 174.600 -0.161 0.000 0.996 158 S CA 0.656 58.794 58.200 -0.103 0.000 0.942 158 S CB -0.011 63.138 63.200 -0.084 0.000 0.768 158 S HN 0.211 nan 8.310 nan 0.000 0.520 159 L N 1.175 122.235 121.223 -0.272 0.000 2.558 159 L HA 0.234 4.573 4.340 -0.002 0.000 0.225 159 L C 2.041 178.793 176.870 -0.197 0.000 1.128 159 L CA 0.625 55.246 54.840 -0.365 0.000 0.868 159 L CB -0.570 41.144 42.059 -0.574 0.000 1.006 159 L HN 0.240 nan 8.230 nan 0.000 0.454 160 E N 0.283 120.405 120.200 -0.130 0.000 2.097 160 E HA -0.277 4.072 4.350 -0.002 0.000 0.196 160 E C 2.404 178.942 176.600 -0.103 0.000 1.000 160 E CA 1.140 57.478 56.400 -0.103 0.000 0.804 160 E CB 0.014 29.720 29.700 0.011 0.000 0.740 160 E HN 0.249 nan 8.360 nan 0.000 0.454 161 R N 0.699 121.170 120.500 -0.048 0.000 2.091 161 R HA -0.180 4.159 4.340 -0.002 0.000 0.238 161 R C 1.441 177.723 176.300 -0.031 0.000 1.136 161 R CA 2.090 58.177 56.100 -0.022 0.000 0.959 161 R CB -0.458 29.845 30.300 0.006 0.000 0.856 161 R HN 0.325 nan 8.270 nan 0.000 0.437 162 D N 0.308 120.697 120.400 -0.019 0.000 2.149 162 D HA -0.087 4.552 4.640 -0.002 0.000 0.201 162 D C 2.080 178.349 176.300 -0.052 0.000 0.972 162 D CA 0.947 54.952 54.000 0.007 0.000 0.835 162 D CB -0.087 40.774 40.800 0.102 0.000 0.966 162 D HN 0.316 nan 8.370 nan 0.000 0.476 163 I N 1.275 121.764 120.570 -0.137 0.000 2.179 163 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 163 I C 2.378 178.341 176.117 -0.257 0.000 1.088 163 I CA 1.136 62.300 61.300 -0.228 0.000 1.357 163 I CB -0.113 37.652 38.000 -0.391 0.000 1.051 163 I HN -0.080 nan 8.210 nan 0.000 0.409 164 K N 0.238 120.475 120.400 -0.272 0.000 2.063 164 K HA -0.210 4.109 4.320 -0.002 0.000 0.208 164 K C 2.178 178.739 176.600 -0.066 0.000 1.048 164 K CA 1.143 57.329 56.287 -0.169 0.000 0.928 164 K CB -0.204 32.251 32.500 -0.075 0.000 0.713 164 K HN 0.344 nan 8.250 nan 0.000 0.442 165 Q N 0.783 120.556 119.800 -0.044 0.000 2.084 165 Q HA -0.085 4.254 4.340 -0.002 0.000 0.202 165 Q C 2.270 178.267 176.000 -0.005 0.000 0.978 165 Q CA 1.228 57.025 55.803 -0.009 0.000 0.844 165 Q CB -0.208 28.533 28.738 0.005 0.000 0.898 165 Q HN 0.384 nan 8.270 nan 0.000 0.426 166 L N -0.025 121.189 121.223 -0.016 0.000 2.141 166 L HA -0.113 4.226 4.340 -0.002 0.000 0.209 166 L C 2.195 179.066 176.870 0.002 0.000 1.094 166 L CA 0.597 55.437 54.840 0.000 0.000 0.763 166 L CB -0.232 41.828 42.059 0.001 0.000 0.908 166 L HN 0.159 nan 8.230 nan 0.000 0.437 167 L N -0.823 120.388 121.223 -0.021 0.000 2.446 167 L HA 0.007 4.346 4.340 -0.002 0.000 0.219 167 L C 0.303 177.185 176.870 0.020 0.000 1.116 167 L CA 0.204 55.045 54.840 0.002 0.000 0.844 167 L CB -0.047 42.004 42.059 -0.014 0.000 0.970 167 L HN 0.248 nan 8.230 nan 0.000 0.457 168 E N 0.310 120.518 120.200 0.013 0.000 2.372 168 E HA -0.177 4.172 4.350 -0.002 0.000 0.254 168 E C -0.315 176.305 176.600 0.033 0.000 1.102 168 E CA 0.103 56.517 56.400 0.023 0.000 0.740 168 E CB -1.476 28.241 29.700 0.028 0.000 1.292 168 E HN 0.427 nan 8.360 nan 0.000 0.394 169 I N 0.000 120.591 120.570 0.035 0.000 2.984 169 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 169 I CA 0.000 61.336 61.300 0.060 0.000 1.566 169 I CB 0.000 38.066 38.000 0.111 0.000 1.214 169 I HN 0.000 nan 8.210 nan 0.000 0.494