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 1yj7_1_D DATA FIRST_RESID 21 DATA SEQUENCE KEQLYTGLTE KEANQMQALL LSNDVNVSKE MDKSGNMTLS VAAADFVRAI DATA SEQUENCE TILNNNGFPK KKFADIEVIF PXXXXXXSPS QENAKINYLK EQDIERLLSK DATA SEQUENCE IPGVIDCSVS LNVXXXXXXP SSAAVLVISS PEVNLAPSVI QIKNLVKNSV DATA SEQUENCE DDLKLENISV VIKSSSGQDG 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.588 176.600 -0.020 0.000 0.988 21 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 21 K CB 0.000 32.500 32.500 0.001 0.000 1.064 22 E N 1.819 122.017 120.200 -0.003 0.000 2.151 22 E HA 0.183 4.533 4.350 0.000 0.000 0.275 22 E C -0.869 175.750 176.600 0.032 0.000 0.936 22 E CA -0.409 55.968 56.400 -0.038 0.000 0.777 22 E CB 1.308 30.959 29.700 -0.082 0.000 1.108 22 E HN 0.356 nan 8.360 nan 0.000 0.401 23 Q N 4.157 123.952 119.800 -0.008 0.000 2.332 23 Q HA 0.116 4.456 4.340 0.000 0.000 0.263 23 Q C 0.030 176.041 176.000 0.018 0.000 0.979 23 Q CA 0.029 55.833 55.803 0.001 0.000 0.885 23 Q CB 0.718 29.439 28.738 -0.028 0.000 1.218 23 Q HN 0.752 nan 8.270 nan 0.000 0.405 24 L N 3.329 124.528 121.223 -0.039 0.000 2.296 24 L HA 0.196 4.537 4.340 0.000 0.000 0.193 24 L C -0.203 176.279 176.870 -0.646 0.000 1.123 24 L CA 0.330 55.022 54.840 -0.246 0.000 0.805 24 L CB 0.236 42.238 42.059 -0.095 0.000 1.004 24 L HN 0.642 nan 8.230 nan 0.000 0.478 25 Y N -0.995 119.332 120.300 0.044 0.000 2.544 25 Y HA 0.376 4.926 4.550 0.000 0.000 0.342 25 Y C 0.065 175.978 175.900 0.021 0.000 1.062 25 Y CA -1.139 56.980 58.100 0.031 0.000 1.023 25 Y CB 1.893 40.367 38.460 0.023 0.000 1.308 25 Y HN -0.025 nan 8.280 nan 0.000 0.457 26 T N -2.246 112.418 114.554 0.184 0.000 2.940 26 T HA 0.611 4.961 4.350 0.000 0.000 0.288 26 T C 0.770 175.530 174.700 0.099 0.000 1.045 26 T CA -0.345 61.819 62.100 0.107 0.000 1.018 26 T CB 1.450 70.358 68.868 0.067 0.000 1.151 26 T HN 1.488 nan 8.240 nan 0.000 0.529 27 G N 0.351 109.187 108.800 0.061 0.000 2.160 27 G HA2 -0.185 3.775 3.960 0.000 0.000 0.251 27 G HA3 -0.185 3.775 3.960 0.000 0.000 0.251 27 G C -0.080 174.841 174.900 0.035 0.000 1.008 27 G CA 0.270 45.396 45.100 0.043 0.000 0.724 27 G HN 0.879 nan 8.290 nan 0.000 0.514 28 L N 1.389 122.635 121.223 0.038 0.000 2.371 28 L HA 0.500 4.840 4.340 0.000 0.000 0.272 28 L C 1.662 178.541 176.870 0.016 0.000 1.124 28 L CA -0.239 54.614 54.840 0.022 0.000 0.816 28 L CB 0.907 42.980 42.059 0.024 0.000 1.129 28 L HN 0.397 nan 8.230 nan 0.000 0.448 29 T N -1.857 112.704 114.554 0.012 0.000 2.748 29 T HA 0.051 4.401 4.350 0.000 0.000 0.304 29 T C 0.941 175.647 174.700 0.010 0.000 1.041 29 T CA -0.469 61.639 62.100 0.013 0.000 1.033 29 T CB 0.833 69.710 68.868 0.016 0.000 0.995 29 T HN 0.667 nan 8.240 nan 0.000 0.536 30 E N 0.237 120.443 120.200 0.010 0.000 2.085 30 E HA -0.179 4.171 4.350 0.000 0.000 0.194 30 E C 2.181 178.784 176.600 0.005 0.000 0.994 30 E CA 1.314 57.718 56.400 0.007 0.000 0.801 30 E CB -0.098 29.606 29.700 0.008 0.000 0.743 30 E HN 0.755 nan 8.360 nan 0.000 0.453 31 K N 1.145 121.553 120.400 0.014 0.000 2.025 31 K HA -0.191 4.129 4.320 0.000 0.000 0.207 31 K C 1.860 178.474 176.600 0.022 0.000 1.049 31 K CA 1.463 57.763 56.287 0.021 0.000 0.933 31 K CB 0.091 32.611 32.500 0.033 0.000 0.714 31 K HN 0.049 nan 8.250 nan 0.000 0.438 32 E N 0.260 120.477 120.200 0.028 0.000 2.051 32 E HA -0.189 4.161 4.350 0.000 0.000 0.192 32 E C 2.019 178.588 176.600 -0.052 0.000 0.991 32 E CA 1.228 57.645 56.400 0.029 0.000 0.799 32 E CB -0.170 29.548 29.700 0.029 0.000 0.748 32 E HN 0.438 nan 8.360 nan 0.000 0.449 33 A N 1.724 124.522 122.820 -0.036 0.000 1.877 33 A HA -0.225 4.095 4.320 0.000 0.000 0.216 33 A C 1.903 179.443 177.584 -0.074 0.000 1.186 33 A CA 1.604 53.612 52.037 -0.048 0.000 0.620 33 A CB -0.502 18.489 19.000 -0.015 0.000 0.822 33 A HN 0.125 nan 8.150 nan 0.000 0.443 34 N N -0.091 118.578 118.700 -0.052 0.000 2.120 34 N HA -0.158 4.582 4.740 0.000 0.000 0.188 34 N C 1.933 177.390 175.510 -0.088 0.000 1.024 34 N CA 1.644 54.663 53.050 -0.052 0.000 0.852 34 N CB -0.492 37.981 38.487 -0.024 0.000 1.003 34 N HN 0.674 nan 8.380 nan 0.000 0.424 35 Q N 0.029 119.765 119.800 -0.107 0.000 2.084 35 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 35 Q C 2.101 177.864 176.000 -0.395 0.000 0.978 35 Q CA 1.126 56.832 55.803 -0.162 0.000 0.844 35 Q CB -0.100 28.620 28.738 -0.030 0.000 0.898 35 Q HN 0.410 nan 8.270 nan 0.000 0.426 36 M N 0.170 119.447 119.600 -0.539 0.000 2.132 36 M HA -0.210 4.270 4.480 0.000 0.000 0.263 36 M C 2.376 178.514 176.300 -0.271 0.000 1.065 36 M CA 1.431 56.384 55.300 -0.578 0.000 1.122 36 M CB -0.270 32.053 32.600 -0.462 0.000 1.365 36 M HN 0.252 nan 8.290 nan 0.000 0.411 37 Q N 0.513 120.210 119.800 -0.172 0.000 2.020 37 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 37 Q C 2.067 178.017 176.000 -0.084 0.000 0.982 37 Q CA 1.872 57.617 55.803 -0.096 0.000 0.838 37 Q CB -0.103 28.598 28.738 -0.063 0.000 0.899 37 Q HN 0.507 nan 8.270 nan 0.000 0.423 38 A N 0.953 123.723 122.820 -0.084 0.000 1.908 38 A HA -0.201 4.119 4.320 0.000 0.000 0.218 38 A C 2.014 179.565 177.584 -0.056 0.000 1.181 38 A CA 1.491 53.494 52.037 -0.057 0.000 0.627 38 A CB -0.848 18.127 19.000 -0.043 0.000 0.818 38 A HN 0.516 nan 8.150 nan 0.000 0.445 39 L N -0.274 120.896 121.223 -0.088 0.000 2.017 39 L HA -0.121 4.219 4.340 0.000 0.000 0.208 39 L C 2.271 179.112 176.870 -0.049 0.000 1.073 39 L CA 1.795 56.597 54.840 -0.062 0.000 0.745 39 L CB -0.514 41.487 42.059 -0.097 0.000 0.894 39 L HN 0.403 nan 8.230 nan 0.000 0.432 40 L N -1.308 119.874 121.223 -0.068 0.000 2.056 40 L HA -0.209 4.131 4.340 0.000 0.000 0.207 40 L C 2.542 179.394 176.870 -0.030 0.000 1.078 40 L CA 1.194 56.006 54.840 -0.047 0.000 0.749 40 L CB -0.542 41.486 42.059 -0.053 0.000 0.901 40 L HN 0.297 nan 8.230 nan 0.000 0.433 41 L N -0.315 120.890 121.223 -0.031 0.000 2.083 41 L HA -0.192 4.149 4.340 0.000 0.000 0.209 41 L C 2.796 179.657 176.870 -0.014 0.000 1.083 41 L CA 1.512 56.340 54.840 -0.020 0.000 0.752 41 L CB -0.546 41.501 42.059 -0.020 0.000 0.899 41 L HN 0.405 nan 8.230 nan 0.000 0.433 42 S N -1.312 114.379 115.700 -0.014 0.000 2.481 42 S HA -0.078 4.392 4.470 0.000 0.000 0.231 42 S C 1.389 175.987 174.600 -0.004 0.000 0.996 42 S CA 0.610 58.806 58.200 -0.007 0.000 0.942 42 S CB -0.283 62.915 63.200 -0.004 0.000 0.768 42 S HN 0.449 nan 8.310 nan 0.000 0.520 43 N N 1.514 120.210 118.700 -0.006 0.000 2.251 43 N HA 0.083 4.823 4.740 0.000 0.000 0.217 43 N C -0.893 174.614 175.510 -0.004 0.000 1.124 43 N CA 0.425 53.472 53.050 -0.004 0.000 0.843 43 N CB 0.199 38.683 38.487 -0.004 0.000 1.024 43 N HN 0.315 nan 8.380 nan 0.000 0.501 44 D N 0.169 120.566 120.400 -0.005 0.000 2.870 44 D HA -0.129 4.511 4.640 0.000 0.000 0.228 44 D C -0.419 175.879 176.300 -0.003 0.000 1.147 44 D CA 0.474 54.472 54.000 -0.003 0.000 0.757 44 D CB -1.524 39.275 40.800 -0.001 0.000 1.091 44 D HN 0.034 nan 8.370 nan 0.000 0.429 45 V N 1.241 121.150 119.914 -0.007 0.000 2.407 45 V HA 0.173 4.294 4.120 0.000 0.000 0.278 45 V C 0.849 176.940 176.094 -0.005 0.000 1.037 45 V CA -0.815 61.481 62.300 -0.007 0.000 0.900 45 V CB 1.712 33.526 31.823 -0.015 0.000 0.983 45 V HN 0.163 nan 8.190 nan 0.000 0.459 46 N N 4.895 123.596 118.700 0.001 0.000 2.402 46 N HA 0.147 4.887 4.740 0.000 0.000 0.259 46 N C -0.827 174.685 175.510 0.005 0.000 1.167 46 N CA 0.227 53.279 53.050 0.003 0.000 0.949 46 N CB 1.126 39.617 38.487 0.007 0.000 1.212 46 N HN 0.497 nan 8.380 nan 0.000 0.493 47 V N 3.037 122.951 119.914 -0.001 0.000 2.628 47 V HA 0.761 4.882 4.120 0.000 0.000 0.306 47 V C -0.532 175.562 176.094 0.000 0.000 1.045 47 V CA -0.501 61.798 62.300 -0.000 0.000 0.905 47 V CB 1.629 33.445 31.823 -0.011 0.000 0.997 47 V HN 0.828 nan 8.190 nan 0.000 0.436 48 S N 5.298 121.001 115.700 0.005 0.000 2.536 48 S HA 0.714 5.184 4.470 0.000 0.000 0.298 48 S C -0.866 173.737 174.600 0.006 0.000 1.083 48 S CA -0.835 57.367 58.200 0.004 0.000 0.995 48 S CB 1.843 65.047 63.200 0.006 0.000 1.058 48 S HN 0.947 nan 8.310 nan 0.000 0.488 49 K N 1.225 121.628 120.400 0.004 0.000 2.324 49 K HA 0.433 4.753 4.320 0.000 0.000 0.253 49 K C -1.094 175.510 176.600 0.007 0.000 0.932 49 K CA -0.391 55.899 56.287 0.006 0.000 0.799 49 K CB 1.295 33.795 32.500 0.001 0.000 1.154 49 K HN 0.913 nan 8.250 nan 0.000 0.425 50 E N 5.363 125.569 120.200 0.010 0.000 2.293 50 E HA 0.250 4.600 4.350 0.000 0.000 0.270 50 E C -1.352 175.254 176.600 0.011 0.000 0.879 50 E CA -0.961 55.444 56.400 0.009 0.000 0.756 50 E CB 1.975 31.680 29.700 0.008 0.000 1.208 50 E HN 0.520 nan 8.360 nan 0.000 0.428 51 M N 3.548 123.154 119.600 0.009 0.000 2.238 51 M HA 0.182 4.662 4.480 0.000 0.000 0.350 51 M C -0.839 175.467 176.300 0.010 0.000 1.138 51 M CA -0.517 54.788 55.300 0.010 0.000 1.040 51 M CB 1.015 33.620 32.600 0.008 0.000 1.639 51 M HN 0.714 nan 8.290 nan 0.000 0.451 52 D N 4.102 124.508 120.400 0.011 0.000 2.478 52 D HA 0.167 4.807 4.640 0.000 0.000 0.274 52 D C 0.416 176.721 176.300 0.009 0.000 1.234 52 D CA -0.309 53.698 54.000 0.011 0.000 1.069 52 D CB 0.541 41.348 40.800 0.013 0.000 1.113 52 D HN 0.350 nan 8.370 nan 0.000 0.571 53 K N -0.727 119.678 120.400 0.008 0.000 2.288 53 K HA 0.028 4.348 4.320 0.000 0.000 0.201 53 K C 1.723 178.328 176.600 0.007 0.000 1.048 53 K CA 0.480 56.771 56.287 0.007 0.000 0.956 53 K CB -0.228 32.275 32.500 0.006 0.000 0.746 53 K HN 0.402 nan 8.250 nan 0.000 0.461 54 S N -0.701 115.004 115.700 0.009 0.000 2.562 54 S HA 0.066 4.536 4.470 0.000 0.000 0.221 54 S C 1.222 175.828 174.600 0.009 0.000 0.975 54 S CA 0.704 58.910 58.200 0.009 0.000 0.918 54 S CB 0.380 63.586 63.200 0.010 0.000 0.772 54 S HN 0.517 nan 8.310 nan 0.000 0.531 55 G N 1.830 110.636 108.800 0.009 0.000 2.176 55 G HA2 -0.223 3.737 3.960 0.000 0.000 0.253 55 G HA3 -0.223 3.737 3.960 0.000 0.000 0.253 55 G C -0.140 174.766 174.900 0.011 0.000 0.979 55 G CA -0.325 44.781 45.100 0.009 0.000 0.641 55 G HN 0.447 nan 8.290 nan 0.000 0.530 56 N N 0.330 119.038 118.700 0.013 0.000 2.483 56 N HA 0.658 5.398 4.740 0.000 0.000 0.269 56 N C 0.535 176.056 175.510 0.018 0.000 1.209 56 N CA 0.073 53.133 53.050 0.016 0.000 0.969 56 N CB 0.509 39.007 38.487 0.019 0.000 1.173 56 N HN 0.126 nan 8.380 nan 0.000 0.475 57 M N 0.581 120.194 119.600 0.022 0.000 2.508 57 M HA 0.339 4.820 4.480 0.000 0.000 0.327 57 M C -0.224 176.098 176.300 0.038 0.000 1.160 57 M CA -0.404 54.910 55.300 0.023 0.000 0.980 57 M CB 1.291 33.901 32.600 0.016 0.000 1.693 57 M HN 0.264 nan 8.290 nan 0.000 0.452 58 T N 3.642 118.217 114.554 0.036 0.000 2.792 58 T HA 0.706 5.056 4.350 0.000 0.000 0.280 58 T C -0.231 174.494 174.700 0.041 0.000 0.990 58 T CA -0.547 61.581 62.100 0.047 0.000 0.960 58 T CB 1.229 70.117 68.868 0.034 0.000 0.939 58 T HN 0.447 nan 8.240 nan 0.000 0.439 59 L N 2.619 123.877 121.223 0.059 0.000 2.317 59 L HA 0.709 5.049 4.340 0.000 0.000 0.281 59 L C 0.134 177.027 176.870 0.037 0.000 1.024 59 L CA -0.584 54.283 54.840 0.045 0.000 0.810 59 L CB 1.692 43.785 42.059 0.056 0.000 1.240 59 L HN 0.618 nan 8.230 nan 0.000 0.427 60 S N 1.303 117.020 115.700 0.028 0.000 2.595 60 S HA 0.818 5.288 4.470 0.000 0.000 0.281 60 S C -0.764 173.858 174.600 0.038 0.000 1.117 60 S CA -0.731 57.489 58.200 0.034 0.000 0.873 60 S CB 2.621 65.835 63.200 0.023 0.000 1.108 60 S HN 0.449 nan 8.310 nan 0.000 0.477 61 V N -1.571 118.381 119.914 0.062 0.000 3.078 61 V HA 0.995 5.115 4.120 0.000 0.000 0.311 61 V C -0.060 176.074 176.094 0.068 0.000 1.138 61 V CA -1.464 60.872 62.300 0.060 0.000 1.007 61 V CB 1.021 32.883 31.823 0.066 0.000 1.045 61 V HN 1.177 nan 8.190 nan 0.000 0.432 62 A N 1.349 124.199 122.820 0.050 0.000 2.531 62 A HA 0.607 4.927 4.320 0.000 0.000 0.236 62 A C 1.667 179.294 177.584 0.071 0.000 1.062 62 A CA 0.439 52.502 52.037 0.044 0.000 0.760 62 A CB 0.204 19.222 19.000 0.031 0.000 0.995 62 A HN 2.255 nan 8.150 nan 0.000 0.501 63 A N 2.547 125.395 122.820 0.046 0.000 1.948 63 A HA 0.060 4.380 4.320 0.000 0.000 0.220 63 A C 2.275 179.908 177.584 0.081 0.000 1.177 63 A CA 2.368 54.433 52.037 0.046 0.000 0.636 63 A CB -0.837 18.154 19.000 -0.014 0.000 0.815 63 A HN 1.796 nan 8.150 nan 0.000 0.449 64 A N -0.934 121.919 122.820 0.056 0.000 2.119 64 A HA -0.046 4.274 4.320 0.000 0.000 0.217 64 A C 1.385 179.008 177.584 0.064 0.000 1.153 64 A CA 1.545 53.613 52.037 0.051 0.000 0.692 64 A CB -0.221 18.797 19.000 0.030 0.000 0.799 64 A HN 0.420 nan 8.150 nan 0.000 0.458 65 D N -2.029 118.417 120.400 0.076 0.000 2.369 65 D HA 0.106 4.746 4.640 0.000 0.000 0.211 65 D C 1.113 177.458 176.300 0.075 0.000 1.077 65 D CA -0.142 53.893 54.000 0.058 0.000 0.842 65 D CB -0.132 40.690 40.800 0.036 0.000 0.947 65 D HN 0.415 nan 8.370 nan 0.000 0.509 66 F N 1.578 121.521 119.950 -0.012 0.000 2.095 66 F HA -0.259 4.268 4.527 0.000 0.000 0.298 66 F C 2.042 177.836 175.800 -0.010 0.000 1.104 66 F CA 1.349 59.338 58.000 -0.018 0.000 1.232 66 F CB -0.198 38.786 39.000 -0.026 0.000 0.987 66 F HN -0.204 nan 8.300 nan 0.000 0.475 67 V N 0.722 120.685 119.914 0.081 0.000 2.343 67 V HA -0.300 3.820 4.120 0.000 0.000 0.247 67 V C 2.548 178.588 176.094 -0.090 0.000 1.051 67 V CA 2.289 64.581 62.300 -0.013 0.000 1.036 67 V CB -0.796 31.073 31.823 0.077 0.000 0.654 67 V HN 0.315 nan 8.190 nan 0.000 0.451 68 R N 0.124 120.595 120.500 -0.048 0.000 2.081 68 R HA -0.159 4.181 4.340 0.000 0.000 0.235 68 R C 2.285 178.537 176.300 -0.081 0.000 1.131 68 R CA 1.647 57.720 56.100 -0.045 0.000 0.960 68 R CB -0.455 29.834 30.300 -0.017 0.000 0.856 68 R HN 0.496 nan 8.270 nan 0.000 0.436 69 A N 1.095 123.837 122.820 -0.129 0.000 1.877 69 A HA -0.133 4.188 4.320 0.000 0.000 0.216 69 A C 2.043 179.520 177.584 -0.178 0.000 1.186 69 A CA 1.234 53.183 52.037 -0.147 0.000 0.620 69 A CB -0.419 18.480 19.000 -0.168 0.000 0.822 69 A HN 0.275 nan 8.150 nan 0.000 0.443 70 I N 0.310 120.688 120.570 -0.321 0.000 2.286 70 I HA -0.166 4.004 4.170 0.000 0.000 0.248 70 I C 2.468 178.525 176.117 -0.100 0.000 1.115 70 I CA 1.897 63.043 61.300 -0.256 0.000 1.392 70 I CB -1.941 35.801 38.000 -0.431 0.000 1.065 70 I HN 0.254 nan 8.210 nan 0.000 0.418 71 T N 1.455 115.957 114.554 -0.086 0.000 2.708 71 T HA -0.104 4.246 4.350 0.000 0.000 0.266 71 T C 2.098 176.795 174.700 -0.005 0.000 1.037 71 T CA 1.293 63.374 62.100 -0.031 0.000 1.146 71 T CB -0.230 68.624 68.868 -0.024 0.000 0.865 71 T HN 0.211 nan 8.240 nan 0.000 0.435 72 I N 0.688 121.252 120.570 -0.009 0.000 2.179 72 I HA -0.143 4.027 4.170 0.000 0.000 0.242 72 I C 2.269 178.423 176.117 0.062 0.000 1.088 72 I CA 1.220 62.532 61.300 0.019 0.000 1.357 72 I CB -0.381 37.621 38.000 0.002 0.000 1.051 72 I HN 0.192 nan 8.210 nan 0.000 0.409 73 L N 0.363 121.622 121.223 0.060 0.000 2.056 73 L HA -0.233 4.108 4.340 0.000 0.000 0.207 73 L C 2.495 179.459 176.870 0.156 0.000 1.078 73 L CA 1.442 56.372 54.840 0.150 0.000 0.749 73 L CB -0.913 41.230 42.059 0.140 0.000 0.901 73 L HN 0.436 nan 8.230 nan 0.000 0.433 74 N N 0.704 119.454 118.700 0.083 0.000 2.069 74 N HA -0.226 4.514 4.740 0.000 0.000 0.191 74 N C 1.487 177.022 175.510 0.041 0.000 1.031 74 N CA 1.735 54.819 53.050 0.056 0.000 0.852 74 N CB -0.103 38.402 38.487 0.031 0.000 1.018 74 N HN 0.306 nan 8.380 nan 0.000 0.423 75 N N 1.128 119.853 118.700 0.042 0.000 2.381 75 N HA -0.034 4.707 4.740 0.000 0.000 0.182 75 N C 0.547 176.076 175.510 0.031 0.000 1.025 75 N CA 0.638 53.706 53.050 0.030 0.000 0.888 75 N CB -0.288 38.216 38.487 0.028 0.000 0.965 75 N HN 0.390 nan 8.380 nan 0.000 0.438 76 N N -0.343 118.398 118.700 0.067 0.000 2.230 76 N HA 0.099 4.840 4.740 0.000 0.000 0.202 76 N C 0.455 175.888 175.510 -0.128 0.000 1.119 76 N CA 0.400 53.484 53.050 0.056 0.000 0.851 76 N CB 0.944 39.574 38.487 0.238 0.000 0.990 76 N HN 0.191 nan 8.380 nan 0.000 0.497 77 G N 1.101 109.840 108.800 -0.103 0.000 2.160 77 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 77 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 77 G C -0.279 174.428 174.900 -0.322 0.000 1.022 77 G CA -0.140 44.840 45.100 -0.202 0.000 0.741 77 G HN 0.269 nan 8.290 nan 0.000 0.508 78 F N 1.273 121.200 119.950 -0.039 0.000 2.450 78 F HA 0.567 5.094 4.527 0.000 0.000 0.332 78 F C -1.252 174.470 175.800 -0.129 0.000 1.093 78 F CA -2.293 55.656 58.000 -0.084 0.000 1.003 78 F CB 1.982 40.943 39.000 -0.065 0.000 1.151 78 F HN -0.091 nan 8.300 nan 0.000 0.474 79 P HA 0.073 nan 4.420 nan 0.000 0.274 79 P C -1.079 176.167 177.300 -0.091 0.000 1.231 79 P CA -0.587 62.468 63.100 -0.074 0.000 0.790 79 P CB 0.767 32.239 31.700 -0.381 0.000 0.951 80 K N 2.099 122.455 120.400 -0.074 0.000 2.412 80 K HA 0.081 4.401 4.320 0.000 0.000 0.281 80 K C 0.819 177.342 176.600 -0.129 0.000 1.027 80 K CA -0.002 56.210 56.287 -0.125 0.000 0.989 80 K CB 0.501 32.946 32.500 -0.091 0.000 0.935 80 K HN 0.552 nan 8.250 nan 0.000 0.475 81 K N 1.999 122.294 120.400 -0.176 0.000 2.154 81 K HA 0.223 4.543 4.320 0.000 0.000 0.264 81 K C -0.087 176.238 176.600 -0.459 0.000 1.008 81 K CA -0.605 55.489 56.287 -0.323 0.000 0.937 81 K CB 0.892 33.154 32.500 -0.397 0.000 1.002 81 K HN 0.120 nan 8.250 nan 0.000 0.469 82 K N 1.878 121.998 120.400 -0.467 0.000 2.098 82 K HA 0.371 4.691 4.320 0.000 0.000 0.261 82 K C -0.586 175.598 176.600 -0.694 0.000 0.987 82 K CA -0.417 55.647 56.287 -0.373 0.000 0.916 82 K CB 0.597 32.994 32.500 -0.171 0.000 1.039 82 K HN 0.504 nan 8.250 nan 0.000 0.455 83 F N -0.344 119.592 119.950 -0.024 0.000 2.618 83 F HA 0.459 4.986 4.527 0.000 0.000 0.332 83 F C 0.501 176.280 175.800 -0.035 0.000 1.061 83 F CA -1.350 56.633 58.000 -0.027 0.000 0.974 83 F CB 0.819 39.806 39.000 -0.020 0.000 1.310 83 F HN 0.465 nan 8.300 nan 0.000 0.491 84 A N 0.951 123.861 122.820 0.149 0.000 2.540 84 A HA 0.222 4.542 4.320 0.000 0.000 0.239 84 A C -0.528 177.060 177.584 0.005 0.000 1.061 84 A CA 0.012 52.066 52.037 0.029 0.000 0.758 84 A CB -0.218 18.775 19.000 -0.013 0.000 0.991 84 A HN 0.636 nan 8.150 nan 0.000 0.502 85 D N 1.990 122.365 120.400 -0.042 0.000 2.232 85 D HA 0.194 4.834 4.640 0.000 0.000 0.242 85 D C 1.013 177.226 176.300 -0.145 0.000 1.093 85 D CA -0.455 53.501 54.000 -0.074 0.000 0.845 85 D CB 0.862 41.635 40.800 -0.045 0.000 1.124 85 D HN 0.419 nan 8.370 nan 0.000 0.467 86 I N 3.133 123.561 120.570 -0.236 0.000 2.335 86 I HA -0.209 3.961 4.170 0.000 0.000 0.251 86 I C 1.369 177.409 176.117 -0.128 0.000 1.129 86 I CA 1.194 62.356 61.300 -0.230 0.000 1.402 86 I CB 0.362 38.111 38.000 -0.418 0.000 1.069 86 I HN 0.391 nan 8.210 nan 0.000 0.424 87 E N 0.019 120.143 120.200 -0.126 0.000 2.347 87 E HA -0.082 4.268 4.350 0.000 0.000 0.196 87 E C 2.154 178.734 176.600 -0.034 0.000 1.008 87 E CA 0.728 57.103 56.400 -0.042 0.000 0.852 87 E CB 0.118 29.804 29.700 -0.024 0.000 0.783 87 E HN 0.447 nan 8.360 nan 0.000 0.505 88 V N 1.029 120.900 119.914 -0.071 0.000 2.426 88 V HA -0.131 3.990 4.120 0.000 0.000 0.242 88 V C 2.183 178.201 176.094 -0.127 0.000 1.036 88 V CA 0.631 62.886 62.300 -0.075 0.000 1.044 88 V CB -0.166 31.614 31.823 -0.072 0.000 0.688 88 V HN 0.165 nan 8.190 nan 0.000 0.462 89 I N -0.299 120.133 120.570 -0.230 0.000 2.286 89 I HA -0.128 4.042 4.170 0.000 0.000 0.248 89 I C 0.918 176.709 176.117 -0.544 0.000 1.115 89 I CA 1.783 62.809 61.300 -0.456 0.000 1.392 89 I CB -0.841 36.754 38.000 -0.676 0.000 1.065 89 I HN 0.249 nan 8.210 nan 0.000 0.418 90 F N 2.161 122.084 119.950 -0.045 0.000 2.550 90 F HA 0.340 4.867 4.527 0.000 0.000 0.348 90 F C -2.111 173.669 175.800 -0.033 0.000 1.219 90 F CA -1.972 56.007 58.000 -0.036 0.000 1.203 90 F CB 0.751 39.727 39.000 -0.041 0.000 1.436 90 F HN -0.083 nan 8.300 nan 0.000 0.541 99 P HA -0.142 nan 4.420 nan 0.000 0.215 99 P C 1.770 179.017 177.300 -0.089 0.000 1.157 99 P CA 2.323 65.384 63.100 -0.066 0.000 0.874 99 P CB -0.081 31.592 31.700 -0.045 0.000 0.790 100 S N -0.996 114.642 115.700 -0.103 0.000 2.406 100 S HA -0.201 4.269 4.470 0.000 0.000 0.228 100 S C 2.213 176.681 174.600 -0.219 0.000 1.020 100 S CA 0.991 59.120 58.200 -0.118 0.000 0.965 100 S CB -1.098 62.049 63.200 -0.089 0.000 0.798 100 S HN 0.191 nan 8.310 nan 0.000 0.488 101 Q N 0.993 120.591 119.800 -0.337 0.000 2.079 101 Q HA -0.160 4.181 4.340 0.000 0.000 0.200 101 Q C 2.194 177.987 176.000 -0.345 0.000 0.974 101 Q CA 1.708 57.147 55.803 -0.608 0.000 0.840 101 Q CB -0.261 28.085 28.738 -0.653 0.000 0.898 101 Q HN 0.620 nan 8.270 nan 0.000 0.430 102 E N 0.858 120.939 120.200 -0.198 0.000 2.058 102 E HA -0.195 4.155 4.350 0.000 0.000 0.194 102 E C 1.354 177.910 176.600 -0.072 0.000 0.997 102 E CA 2.168 58.504 56.400 -0.107 0.000 0.801 102 E CB -0.267 29.389 29.700 -0.073 0.000 0.746 102 E HN 0.504 nan 8.360 nan 0.000 0.450 103 N N -0.455 118.200 118.700 -0.075 0.000 2.223 103 N HA -0.133 4.607 4.740 0.000 0.000 0.185 103 N C 1.696 177.194 175.510 -0.019 0.000 1.016 103 N CA 0.734 53.761 53.050 -0.039 0.000 0.863 103 N CB -0.163 38.302 38.487 -0.037 0.000 0.983 103 N HN 0.261 nan 8.380 nan 0.000 0.429 104 A N 1.656 124.447 122.820 -0.048 0.000 1.930 104 A HA -0.117 4.203 4.320 0.000 0.000 0.217 104 A C 2.050 179.676 177.584 0.071 0.000 1.175 104 A CA 1.199 53.244 52.037 0.013 0.000 0.627 104 A CB -0.169 18.833 19.000 0.003 0.000 0.815 104 A HN 0.164 nan 8.150 nan 0.000 0.443 105 K N -0.478 119.943 120.400 0.036 0.000 2.103 105 K HA 0.008 4.328 4.320 0.000 0.000 0.204 105 K C 1.747 178.427 176.600 0.133 0.000 1.052 105 K CA 1.015 57.365 56.287 0.105 0.000 0.945 105 K CB -0.200 32.332 32.500 0.053 0.000 0.722 105 K HN 0.359 nan 8.250 nan 0.000 0.443 106 I N 1.741 122.349 120.570 0.065 0.000 2.226 106 I HA -0.260 3.911 4.170 0.000 0.000 0.245 106 I C 2.076 178.227 176.117 0.055 0.000 1.100 106 I CA 1.408 62.737 61.300 0.048 0.000 1.374 106 I CB -1.073 36.938 38.000 0.018 0.000 1.057 106 I HN 0.233 nan 8.210 nan 0.000 0.413 107 N N 0.605 119.345 118.700 0.067 0.000 2.120 107 N HA -0.274 4.466 4.740 0.000 0.000 0.188 107 N C 2.023 177.591 175.510 0.097 0.000 1.024 107 N CA 1.368 54.458 53.050 0.067 0.000 0.852 107 N CB -0.376 38.152 38.487 0.069 0.000 1.003 107 N HN 0.332 nan 8.380 nan 0.000 0.424 108 Y N 0.391 120.700 120.300 0.015 0.000 2.200 108 Y HA -0.088 4.462 4.550 0.000 0.000 0.290 108 Y C 2.051 177.959 175.900 0.013 0.000 1.137 108 Y CA 1.210 59.322 58.100 0.019 0.000 1.163 108 Y CB -0.697 37.784 38.460 0.036 0.000 0.988 108 Y HN 0.161 nan 8.280 nan 0.000 0.518 109 L N 1.101 122.299 121.223 -0.042 0.000 2.042 109 L HA -0.188 4.152 4.340 0.000 0.000 0.210 109 L C 2.385 179.176 176.870 -0.133 0.000 1.076 109 L CA 2.366 57.126 54.840 -0.134 0.000 0.749 109 L CB -0.938 41.114 42.059 -0.012 0.000 0.893 109 L HN 0.206 nan 8.230 nan 0.000 0.432 110 K N 0.134 120.493 120.400 -0.069 0.000 2.026 110 K HA -0.183 4.137 4.320 0.000 0.000 0.208 110 K C 1.968 178.519 176.600 -0.082 0.000 1.048 110 K CA 1.919 58.171 56.287 -0.058 0.000 0.929 110 K CB -0.296 32.188 32.500 -0.026 0.000 0.713 110 K HN 0.524 nan 8.250 nan 0.000 0.439 111 E N -0.136 120.009 120.200 -0.093 0.000 2.058 111 E HA -0.219 4.131 4.350 0.000 0.000 0.194 111 E C 2.135 178.647 176.600 -0.147 0.000 0.997 111 E CA 1.288 57.630 56.400 -0.097 0.000 0.801 111 E CB -0.030 29.629 29.700 -0.069 0.000 0.746 111 E HN 0.331 nan 8.360 nan 0.000 0.450 112 Q N 0.595 120.239 119.800 -0.260 0.000 2.119 112 Q HA -0.158 4.182 4.340 0.000 0.000 0.201 112 Q C 1.723 177.634 176.000 -0.147 0.000 0.972 112 Q CA 1.083 56.733 55.803 -0.255 0.000 0.847 112 Q CB -0.178 28.307 28.738 -0.422 0.000 0.903 112 Q HN 0.307 nan 8.270 nan 0.000 0.433 113 D N 0.519 120.845 120.400 -0.125 0.000 2.144 113 D HA -0.088 4.552 4.640 0.000 0.000 0.199 113 D C 2.009 178.273 176.300 -0.060 0.000 0.984 113 D CA 0.778 54.732 54.000 -0.078 0.000 0.834 113 D CB -0.144 40.619 40.800 -0.062 0.000 0.955 113 D HN 0.252 nan 8.370 nan 0.000 0.465 114 I N 0.893 121.427 120.570 -0.061 0.000 2.286 114 I HA -0.184 3.986 4.170 0.000 0.000 0.245 114 I C 2.212 178.302 176.117 -0.044 0.000 1.104 114 I CA 0.894 62.166 61.300 -0.045 0.000 1.397 114 I CB -0.178 37.798 38.000 -0.040 0.000 1.072 114 I HN -0.042 nan 8.210 nan 0.000 0.417 115 E N 0.656 120.824 120.200 -0.054 0.000 2.085 115 E HA -0.278 4.072 4.350 0.000 0.000 0.194 115 E C 2.278 178.855 176.600 -0.039 0.000 0.994 115 E CA 1.098 57.470 56.400 -0.047 0.000 0.801 115 E CB -0.192 29.475 29.700 -0.055 0.000 0.743 115 E HN 0.353 nan 8.360 nan 0.000 0.453 116 R N 1.050 121.523 120.500 -0.045 0.000 2.081 116 R HA -0.152 4.189 4.340 0.000 0.000 0.235 116 R C 2.466 178.750 176.300 -0.027 0.000 1.131 116 R CA 1.105 57.183 56.100 -0.035 0.000 0.960 116 R CB -0.296 29.980 30.300 -0.040 0.000 0.856 116 R HN 0.228 nan 8.270 nan 0.000 0.436 117 L N 0.777 121.983 121.223 -0.028 0.000 2.005 117 L HA -0.132 4.208 4.340 0.000 0.000 0.207 117 L C 2.192 179.051 176.870 -0.019 0.000 1.072 117 L CA 1.322 56.149 54.840 -0.022 0.000 0.744 117 L CB -0.198 41.847 42.059 -0.022 0.000 0.895 117 L HN 0.263 nan 8.230 nan 0.000 0.433 118 L N -0.636 120.574 121.223 -0.021 0.000 2.191 118 L HA -0.161 4.179 4.340 0.000 0.000 0.212 118 L C 2.376 179.237 176.870 -0.015 0.000 1.103 118 L CA 0.957 55.787 54.840 -0.017 0.000 0.769 118 L CB -0.443 41.604 42.059 -0.019 0.000 0.908 118 L HN 0.232 nan 8.230 nan 0.000 0.438 119 S N -0.559 115.131 115.700 -0.016 0.000 2.555 119 S HA -0.057 4.414 4.470 0.000 0.000 0.230 119 S C 1.650 176.244 174.600 -0.009 0.000 0.978 119 S CA 0.673 58.866 58.200 -0.012 0.000 0.934 119 S CB -0.049 63.144 63.200 -0.013 0.000 0.766 119 S HN 0.393 nan 8.310 nan 0.000 0.533 120 K N 0.745 121.139 120.400 -0.010 0.000 2.400 120 K HA 0.200 4.520 4.320 0.000 0.000 0.194 120 K C 0.082 176.678 176.600 -0.007 0.000 1.033 120 K CA 0.197 56.480 56.287 -0.008 0.000 1.021 120 K CB 0.061 32.556 32.500 -0.008 0.000 0.808 120 K HN 0.361 nan 8.250 nan 0.000 0.505 121 I N 3.644 124.210 120.570 -0.007 0.000 2.587 121 I HA 0.007 4.177 4.170 0.000 0.000 0.284 121 I C -2.224 173.890 176.117 -0.005 0.000 1.134 121 I CA -2.016 59.280 61.300 -0.006 0.000 1.410 121 I CB 0.218 38.214 38.000 -0.007 0.000 1.392 121 I HN -0.220 nan 8.210 nan 0.000 0.545 122 P HA 0.054 nan 4.420 nan 0.000 0.264 122 P C 0.795 178.093 177.300 -0.002 0.000 1.193 122 P CA 0.611 63.710 63.100 -0.002 0.000 0.763 122 P CB 0.697 32.396 31.700 -0.002 0.000 0.810 123 G N 1.412 110.212 108.800 -0.001 0.000 2.234 123 G HA2 -0.209 3.751 3.960 0.000 0.000 0.235 123 G HA3 -0.209 3.751 3.960 0.000 0.000 0.235 123 G C 0.050 174.950 174.900 -0.001 0.000 0.997 123 G CA -0.240 44.860 45.100 -0.001 0.000 0.623 123 G HN 0.525 nan 8.290 nan 0.000 0.514 124 V N 2.744 122.657 119.914 -0.003 0.000 2.488 124 V HA 0.490 4.610 4.120 0.000 0.000 0.277 124 V C 1.644 177.737 176.094 -0.002 0.000 1.046 124 V CA 0.562 62.859 62.300 -0.004 0.000 0.986 124 V CB 1.183 33.002 31.823 -0.007 0.000 0.989 124 V HN 0.615 nan 8.190 nan 0.000 0.475 125 I N -0.267 120.302 120.570 -0.001 0.000 4.288 125 I HA 0.561 4.731 4.170 0.000 0.000 0.331 125 I C 0.139 176.257 176.117 0.002 0.000 1.322 125 I CA 0.280 61.581 61.300 0.003 0.000 1.149 125 I CB 0.979 38.983 38.000 0.007 0.000 1.112 125 I HN 0.530 nan 8.210 nan 0.000 0.403 126 D N 0.220 120.618 120.400 -0.003 0.000 2.654 126 D HA 0.477 5.117 4.640 0.000 0.000 0.231 126 D C -1.976 174.317 176.300 -0.013 0.000 1.239 126 D CA -0.152 53.845 54.000 -0.006 0.000 0.790 126 D CB 2.900 43.697 40.800 -0.006 0.000 1.480 126 D HN 0.154 nan 8.370 nan 0.000 0.442 127 C N 1.597 120.887 119.300 -0.016 0.000 2.891 127 C HA 0.813 5.273 4.460 0.000 0.000 0.342 127 C C -1.368 173.606 174.990 -0.027 0.000 1.126 127 C CA -0.152 58.853 59.018 -0.022 0.000 1.322 127 C CB 0.816 28.543 27.740 -0.022 0.000 1.763 127 C HN 0.486 nan 8.230 nan 0.000 0.491 128 S N 2.830 118.511 115.700 -0.033 0.000 2.521 128 S HA 0.803 5.274 4.470 0.000 0.000 0.295 128 S C -1.106 173.473 174.600 -0.035 0.000 1.098 128 S CA -0.485 57.692 58.200 -0.038 0.000 0.999 128 S CB 1.852 65.020 63.200 -0.053 0.000 1.034 128 S HN 0.713 nan 8.310 nan 0.000 0.483 129 V N 2.423 122.317 119.914 -0.033 0.000 2.531 129 V HA 0.640 4.760 4.120 0.000 0.000 0.301 129 V C -0.297 175.785 176.094 -0.020 0.000 1.034 129 V CA -0.579 61.704 62.300 -0.028 0.000 0.865 129 V CB 1.881 33.685 31.823 -0.032 0.000 0.995 129 V HN 0.784 nan 8.190 nan 0.000 0.424 130 S N 5.765 121.455 115.700 -0.017 0.000 2.530 130 S HA 0.738 5.208 4.470 0.000 0.000 0.322 130 S C -0.868 173.731 174.600 -0.002 0.000 1.085 130 S CA -0.500 57.697 58.200 -0.006 0.000 1.096 130 S CB 0.496 63.688 63.200 -0.013 0.000 0.988 130 S HN 0.573 nan 8.310 nan 0.000 0.466 131 L N 4.336 125.564 121.223 0.007 0.000 2.322 131 L HA 0.551 4.891 4.340 0.000 0.000 0.279 131 L C -0.085 176.792 176.870 0.011 0.000 1.036 131 L CA -0.884 53.960 54.840 0.006 0.000 0.807 131 L CB 1.452 43.515 42.059 0.006 0.000 1.226 131 L HN 0.623 nan 8.230 nan 0.000 0.433 132 N N 2.724 121.428 118.700 0.006 0.000 2.626 132 N HA 0.460 5.200 4.740 0.000 0.000 0.242 132 N C -1.178 174.335 175.510 0.005 0.000 1.005 132 N CA -0.325 52.730 53.050 0.007 0.000 0.905 132 N CB 1.101 39.591 38.487 0.004 0.000 1.128 132 N HN 0.264 nan 8.380 nan 0.000 0.512 141 S N 1.078 116.777 115.700 -0.002 0.000 2.580 141 S HA 0.663 5.133 4.470 0.000 0.000 0.266 141 S C 0.533 175.131 174.600 -0.002 0.000 1.354 141 S CA 0.198 58.397 58.200 -0.002 0.000 1.008 141 S CB 0.474 63.672 63.200 -0.002 0.000 0.898 141 S HN 0.866 nan 8.310 nan 0.000 0.555 142 S N -0.639 115.060 115.700 -0.002 0.000 2.638 142 S HA 0.873 5.344 4.470 0.000 0.000 0.274 142 S C -1.187 173.410 174.600 -0.005 0.000 1.157 142 S CA -0.768 57.430 58.200 -0.004 0.000 0.826 142 S CB 1.734 64.932 63.200 -0.004 0.000 1.139 142 S HN 1.149 nan 8.310 nan 0.000 0.474 143 A N 0.174 122.990 122.820 -0.007 0.000 2.520 143 A HA 0.912 5.233 4.320 0.000 0.000 0.298 143 A C -0.616 176.961 177.584 -0.011 0.000 1.051 143 A CA -0.434 51.598 52.037 -0.009 0.000 0.690 143 A CB 1.272 20.266 19.000 -0.010 0.000 1.281 143 A HN 1.933 nan 8.150 nan 0.000 0.402 144 A N 1.176 123.987 122.820 -0.014 0.000 2.318 144 A HA 0.724 5.044 4.320 0.000 0.000 0.324 144 A C -0.883 176.689 177.584 -0.021 0.000 1.170 144 A CA -0.487 51.539 52.037 -0.017 0.000 0.810 144 A CB 0.954 19.942 19.000 -0.020 0.000 1.198 144 A HN 1.439 nan 8.150 nan 0.000 0.484 145 V N 3.552 123.453 119.914 -0.021 0.000 2.482 145 V HA 0.424 4.544 4.120 0.000 0.000 0.295 145 V C -0.957 175.123 176.094 -0.023 0.000 1.026 145 V CA -0.411 61.875 62.300 -0.022 0.000 0.856 145 V CB 1.313 33.124 31.823 -0.019 0.000 1.001 145 V HN 0.828 nan 8.190 nan 0.000 0.424 146 L N 6.823 128.029 121.223 -0.027 0.000 2.313 146 L HA 0.810 5.150 4.340 0.000 0.000 0.283 146 L C -0.679 176.176 176.870 -0.024 0.000 1.013 146 L CA -0.039 54.785 54.840 -0.027 0.000 0.816 146 L CB 1.787 43.826 42.059 -0.034 0.000 1.236 146 L HN 0.443 nan 8.230 nan 0.000 0.419 147 V N 6.252 126.154 119.914 -0.020 0.000 2.487 147 V HA 0.514 4.634 4.120 0.000 0.000 0.298 147 V C -0.316 175.769 176.094 -0.014 0.000 1.028 147 V CA -0.631 61.659 62.300 -0.017 0.000 0.860 147 V CB 1.731 33.545 31.823 -0.014 0.000 0.991 147 V HN 0.504 nan 8.190 nan 0.000 0.427 148 I N 4.169 124.731 120.570 -0.013 0.000 2.336 148 I HA 0.485 4.655 4.170 0.000 0.000 0.292 148 I C 0.556 176.670 176.117 -0.006 0.000 0.991 148 I CA 0.092 61.386 61.300 -0.010 0.000 1.227 148 I CB 1.696 39.690 38.000 -0.010 0.000 1.366 148 I HN 0.784 nan 8.210 nan 0.000 0.466 149 S N 4.073 119.771 115.700 -0.004 0.000 2.681 149 S HA 0.489 4.959 4.470 0.000 0.000 0.299 149 S C 0.125 174.726 174.600 0.002 0.000 1.113 149 S CA -0.605 57.594 58.200 -0.002 0.000 1.013 149 S CB 1.766 64.965 63.200 -0.002 0.000 1.076 149 S HN 0.622 nan 8.310 nan 0.000 0.534 150 S N 1.434 117.136 115.700 0.003 0.000 2.558 150 S HA 0.183 4.654 4.470 0.000 0.000 0.287 150 S C -1.577 173.026 174.600 0.005 0.000 1.321 150 S CA -0.816 57.387 58.200 0.005 0.000 1.048 150 S CB -0.024 63.179 63.200 0.005 0.000 0.844 150 S HN 0.639 nan 8.310 nan 0.000 0.512 151 P HA -0.032 nan 4.420 nan 0.000 0.222 151 P C 0.561 177.864 177.300 0.004 0.000 1.147 151 P CA 0.915 64.018 63.100 0.006 0.000 0.790 151 P CB 0.064 31.769 31.700 0.008 0.000 0.780 152 E N -0.955 119.247 120.200 0.004 0.000 2.489 152 E HA 0.108 4.458 4.350 0.000 0.000 0.193 152 E C 0.283 176.884 176.600 0.002 0.000 1.057 152 E CA 0.063 56.465 56.400 0.003 0.000 0.866 152 E CB 0.128 29.831 29.700 0.004 0.000 0.916 152 E HN 0.140 nan 8.360 nan 0.000 0.500 153 V N 2.043 121.958 119.914 0.002 0.000 2.680 153 V HA 0.278 4.399 4.120 0.000 0.000 0.309 153 V C -0.388 175.706 176.094 -0.000 0.000 1.052 153 V CA -1.113 61.188 62.300 0.000 0.000 0.908 153 V CB 2.088 33.911 31.823 0.000 0.000 1.001 153 V HN 0.012 nan 8.190 nan 0.000 0.431 154 N N 3.699 122.399 118.700 -0.001 0.000 2.476 154 N HA 0.393 5.134 4.740 0.000 0.000 0.257 154 N C 0.138 175.646 175.510 -0.002 0.000 0.970 154 N CA -0.375 52.674 53.050 -0.002 0.000 0.938 154 N CB 1.204 39.690 38.487 -0.001 0.000 1.144 154 N HN 0.634 nan 8.380 nan 0.000 0.500 155 L N 2.380 123.601 121.223 -0.003 0.000 2.591 155 L HA 0.219 4.559 4.340 0.000 0.000 0.228 155 L C 1.975 178.842 176.870 -0.005 0.000 1.133 155 L CA 0.119 54.957 54.840 -0.004 0.000 0.880 155 L CB -0.204 41.852 42.059 -0.005 0.000 1.033 155 L HN 0.611 nan 8.230 nan 0.000 0.450 156 A N 1.428 124.245 122.820 -0.004 0.000 1.917 156 A HA -0.140 4.180 4.320 0.000 0.000 0.219 156 A C -0.111 177.470 177.584 -0.004 0.000 1.182 156 A CA 1.595 53.629 52.037 -0.004 0.000 0.633 156 A CB -1.596 17.402 19.000 -0.004 0.000 0.819 156 A HN 0.293 nan 8.150 nan 0.000 0.448 157 P HA -0.025 nan 4.420 nan 0.000 0.225 157 P C 1.114 178.411 177.300 -0.004 0.000 1.148 157 P CA 1.362 64.460 63.100 -0.004 0.000 0.779 157 P CB 0.018 31.716 31.700 -0.003 0.000 0.780 158 S N -1.488 114.210 115.700 -0.005 0.000 2.575 158 S HA 0.022 4.492 4.470 0.000 0.000 0.215 158 S C 1.757 176.353 174.600 -0.006 0.000 0.966 158 S CA 0.032 58.228 58.200 -0.006 0.000 0.911 158 S CB -0.643 62.553 63.200 -0.006 0.000 0.780 158 S HN -0.030 nan 8.310 nan 0.000 0.514 159 V N 2.029 121.939 119.914 -0.006 0.000 2.343 159 V HA -0.162 3.958 4.120 0.000 0.000 0.247 159 V C 2.029 178.119 176.094 -0.007 0.000 1.051 159 V CA 1.565 63.861 62.300 -0.007 0.000 1.036 159 V CB -0.443 31.376 31.823 -0.007 0.000 0.654 159 V HN 0.526 nan 8.190 nan 0.000 0.451 160 I N -0.497 120.069 120.570 -0.006 0.000 2.286 160 I HA -0.335 3.835 4.170 0.000 0.000 0.248 160 I C 2.622 178.735 176.117 -0.006 0.000 1.115 160 I CA 1.687 62.983 61.300 -0.006 0.000 1.392 160 I CB -0.001 37.996 38.000 -0.005 0.000 1.065 160 I HN 0.421 nan 8.210 nan 0.000 0.418 161 Q N 0.442 120.238 119.800 -0.006 0.000 2.046 161 Q HA -0.190 4.150 4.340 0.000 0.000 0.200 161 Q C 2.260 178.256 176.000 -0.008 0.000 0.975 161 Q CA 1.866 57.665 55.803 -0.007 0.000 0.836 161 Q CB -0.103 28.631 28.738 -0.006 0.000 0.896 161 Q HN 0.548 nan 8.270 nan 0.000 0.428 162 I N 0.881 121.446 120.570 -0.009 0.000 2.163 162 I HA -0.329 3.841 4.170 0.000 0.000 0.243 162 I C 2.223 178.334 176.117 -0.011 0.000 1.085 162 I CA 1.349 62.642 61.300 -0.010 0.000 1.347 162 I CB -0.230 37.764 38.000 -0.011 0.000 1.044 162 I HN 0.145 nan 8.210 nan 0.000 0.408 163 K N 0.366 120.760 120.400 -0.010 0.000 2.057 163 K HA -0.152 4.169 4.320 0.000 0.000 0.207 163 K C 1.910 178.504 176.600 -0.009 0.000 1.049 163 K CA 1.283 57.565 56.287 -0.009 0.000 0.931 163 K CB -0.246 32.249 32.500 -0.008 0.000 0.714 163 K HN 0.313 nan 8.250 nan 0.000 0.440 164 N N 1.165 119.860 118.700 -0.008 0.000 2.188 164 N HA -0.099 4.642 4.740 0.000 0.000 0.184 164 N C 1.910 177.414 175.510 -0.009 0.000 1.018 164 N CA 0.936 53.981 53.050 -0.008 0.000 0.858 164 N CB -0.208 38.274 38.487 -0.007 0.000 0.989 164 N HN 0.120 nan 8.380 nan 0.000 0.426 165 L N 0.309 121.526 121.223 -0.010 0.000 2.017 165 L HA -0.131 4.209 4.340 0.000 0.000 0.208 165 L C 2.264 179.126 176.870 -0.013 0.000 1.073 165 L CA 0.832 55.666 54.840 -0.011 0.000 0.745 165 L CB -0.530 41.522 42.059 -0.012 0.000 0.894 165 L HN -0.040 nan 8.230 nan 0.000 0.432 166 V N -0.033 119.873 119.914 -0.013 0.000 2.295 166 V HA -0.308 3.812 4.120 0.000 0.000 0.246 166 V C 2.586 178.673 176.094 -0.012 0.000 1.049 166 V CA 1.875 64.167 62.300 -0.014 0.000 1.024 166 V CB -0.595 31.220 31.823 -0.014 0.000 0.648 166 V HN 0.452 nan 8.190 nan 0.000 0.447 167 K N 0.381 120.775 120.400 -0.010 0.000 2.044 167 K HA -0.238 4.082 4.320 0.000 0.000 0.210 167 K C 1.717 178.312 176.600 -0.009 0.000 1.049 167 K CA 2.030 58.311 56.287 -0.009 0.000 0.927 167 K CB -0.208 32.287 32.500 -0.008 0.000 0.713 167 K HN 0.424 nan 8.250 nan 0.000 0.443 168 N N 0.257 118.951 118.700 -0.009 0.000 2.398 168 N HA 0.010 4.750 4.740 0.000 0.000 0.188 168 N C 0.909 176.413 175.510 -0.010 0.000 1.122 168 N CA 0.344 53.389 53.050 -0.009 0.000 0.866 168 N CB 0.548 39.030 38.487 -0.008 0.000 0.970 168 N HN 0.121 nan 8.380 nan 0.000 0.462 169 S N -0.307 115.386 115.700 -0.012 0.000 2.501 169 S HA 0.114 4.585 4.470 0.000 0.000 0.220 169 S C 0.734 175.326 174.600 -0.013 0.000 0.997 169 S CA 0.076 58.268 58.200 -0.013 0.000 0.919 169 S CB 0.821 64.011 63.200 -0.017 0.000 0.778 169 S HN -0.053 nan 8.310 nan 0.000 0.523 170 V N 2.034 121.942 119.914 -0.011 0.000 2.709 170 V HA 0.287 4.407 4.120 0.000 0.000 0.308 170 V C -0.825 175.265 176.094 -0.007 0.000 1.062 170 V CA -1.351 60.943 62.300 -0.009 0.000 0.901 170 V CB 2.002 33.819 31.823 -0.009 0.000 1.003 170 V HN 0.123 nan 8.190 nan 0.000 0.425 171 D N 3.617 124.013 120.400 -0.006 0.000 2.487 171 D HA 0.101 4.741 4.640 0.000 0.000 0.243 171 D C 0.451 176.749 176.300 -0.004 0.000 1.154 171 D CA 0.987 54.984 54.000 -0.005 0.000 0.876 171 D CB 0.292 41.089 40.800 -0.004 0.000 1.161 171 D HN 0.728 nan 8.370 nan 0.000 0.478 172 D N 1.962 122.359 120.400 -0.004 0.000 2.705 172 D HA -0.204 4.436 4.640 0.000 0.000 0.240 172 D C -1.647 174.651 176.300 -0.004 0.000 1.137 172 D CA 0.310 54.307 54.000 -0.004 0.000 0.677 172 D CB -1.071 39.727 40.800 -0.003 0.000 1.049 172 D HN 0.296 nan 8.370 nan 0.000 0.427 173 L N 0.877 122.097 121.223 -0.005 0.000 2.333 173 L HA 0.542 4.882 4.340 0.000 0.000 0.280 173 L C -0.261 176.606 176.870 -0.005 0.000 1.004 173 L CA -0.435 54.402 54.840 -0.005 0.000 0.820 173 L CB 1.418 43.474 42.059 -0.006 0.000 1.247 173 L HN 0.042 nan 8.230 nan 0.000 0.416 174 K N 3.884 124.281 120.400 -0.005 0.000 2.118 174 K HA 0.308 4.629 4.320 0.000 0.000 0.254 174 K C 0.567 177.164 176.600 -0.005 0.000 0.961 174 K CA -0.943 55.341 56.287 -0.005 0.000 0.876 174 K CB 1.602 34.099 32.500 -0.004 0.000 1.077 174 K HN 0.409 nan 8.250 nan 0.000 0.440 175 L N 2.573 123.793 121.223 -0.005 0.000 2.043 175 L HA -0.239 4.101 4.340 0.000 0.000 0.212 175 L C 2.252 179.119 176.870 -0.006 0.000 1.075 175 L CA 1.867 56.703 54.840 -0.006 0.000 0.752 175 L CB -0.845 41.211 42.059 -0.005 0.000 0.891 175 L HN 0.817 nan 8.230 nan 0.000 0.432 176 E N -1.321 118.876 120.200 -0.005 0.000 2.333 176 E HA -0.212 4.138 4.350 0.000 0.000 0.198 176 E C 0.786 177.383 176.600 -0.005 0.000 1.007 176 E CA 1.484 57.881 56.400 -0.005 0.000 0.845 176 E CB -0.508 29.190 29.700 -0.004 0.000 0.766 176 E HN 0.634 nan 8.360 nan 0.000 0.507 177 N N 0.495 119.192 118.700 -0.005 0.000 2.321 177 N HA 0.282 5.022 4.740 0.000 0.000 0.242 177 N C -0.873 174.633 175.510 -0.006 0.000 1.141 177 N CA -0.221 52.826 53.050 -0.005 0.000 0.864 177 N CB 0.690 39.175 38.487 -0.005 0.000 1.100 177 N HN 0.101 nan 8.380 nan 0.000 0.510 178 I N 0.480 121.045 120.570 -0.007 0.000 2.389 178 I HA 0.245 4.415 4.170 0.000 0.000 0.288 178 I C -0.370 175.741 176.117 -0.009 0.000 0.999 178 I CA -0.539 60.756 61.300 -0.009 0.000 1.129 178 I CB 1.796 39.790 38.000 -0.009 0.000 1.288 178 I HN -0.084 nan 8.210 nan 0.000 0.444 179 S N 5.207 120.901 115.700 -0.010 0.000 2.429 179 S HA 0.525 4.995 4.470 0.000 0.000 0.302 179 S C -0.260 174.332 174.600 -0.013 0.000 1.115 179 S CA -0.553 57.640 58.200 -0.011 0.000 1.095 179 S CB 1.434 64.627 63.200 -0.012 0.000 0.987 179 S HN 0.298 nan 8.310 nan 0.000 0.474 180 V N 4.687 124.594 119.914 -0.012 0.000 2.409 180 V HA 0.504 4.624 4.120 0.000 0.000 0.291 180 V C -0.399 175.688 176.094 -0.013 0.000 1.020 180 V CA -0.610 61.682 62.300 -0.013 0.000 0.848 180 V CB 1.680 33.496 31.823 -0.012 0.000 0.990 180 V HN 0.628 nan 8.190 nan 0.000 0.430 181 V N 6.494 126.399 119.914 -0.015 0.000 2.540 181 V HA 0.556 4.676 4.120 0.000 0.000 0.302 181 V C -0.317 175.768 176.094 -0.014 0.000 1.035 181 V CA -0.431 61.860 62.300 -0.014 0.000 0.873 181 V CB 1.986 33.800 31.823 -0.016 0.000 0.992 181 V HN 0.689 nan 8.190 nan 0.000 0.428 182 I N 5.287 125.850 120.570 -0.012 0.000 2.433 182 I HA 0.584 4.754 4.170 0.000 0.000 0.292 182 I C -0.420 175.691 176.117 -0.010 0.000 1.001 182 I CA -0.674 60.620 61.300 -0.011 0.000 1.119 182 I CB 1.839 39.834 38.000 -0.009 0.000 1.289 182 I HN 0.391 nan 8.210 nan 0.000 0.438 183 K N 3.745 124.139 120.400 -0.010 0.000 2.464 183 K HA 0.381 4.701 4.320 0.000 0.000 0.253 183 K C -0.769 175.827 176.600 -0.006 0.000 0.933 183 K CA -0.693 55.589 56.287 -0.009 0.000 0.801 183 K CB 2.372 34.866 32.500 -0.011 0.000 1.271 183 K HN 0.553 nan 8.250 nan 0.000 0.430 184 S N 0.596 116.294 115.700 -0.004 0.000 2.564 184 S HA 0.013 4.484 4.470 0.000 0.000 0.278 184 S C 1.382 175.982 174.600 0.000 0.000 1.333 184 S CA 0.184 58.384 58.200 -0.001 0.000 1.048 184 S CB 0.498 63.699 63.200 0.001 0.000 0.900 184 S HN 0.611 nan 8.310 nan 0.000 0.505 185 S N 3.158 118.860 115.700 0.004 0.000 2.442 185 S HA -0.122 4.348 4.470 0.000 0.000 0.236 185 S C 1.791 176.398 174.600 0.011 0.000 1.007 185 S CA 1.220 59.424 58.200 0.007 0.000 0.965 185 S CB -0.829 62.379 63.200 0.014 0.000 0.773 185 S HN 0.946 nan 8.310 nan 0.000 0.504 186 S N 0.631 116.337 115.700 0.011 0.000 2.555 186 S HA 0.482 4.952 4.470 0.000 0.000 0.230 186 S C 1.113 175.719 174.600 0.010 0.000 0.978 186 S CA 0.155 58.364 58.200 0.014 0.000 0.934 186 S CB -0.749 62.458 63.200 0.012 0.000 0.766 186 S HN 1.469 nan 8.310 nan 0.000 0.533 187 G N 0.216 109.020 108.800 0.005 0.000 2.343 187 G HA2 0.018 3.978 3.960 0.000 0.000 0.465 187 G HA3 0.018 3.978 3.960 0.000 0.000 0.465 187 G C -0.244 174.656 174.900 -0.000 0.000 1.282 187 G CA -0.203 44.899 45.100 0.002 0.000 0.996 187 G HN -0.052 nan 8.290 nan 0.000 0.521 188 Q N -0.424 119.376 119.800 -0.001 0.000 2.226 188 Q HA -0.060 4.281 4.340 0.000 0.000 0.204 188 Q C 1.412 177.411 176.000 -0.001 0.000 0.975 188 Q CA 1.768 57.570 55.803 -0.003 0.000 0.866 188 Q CB -0.040 28.696 28.738 -0.003 0.000 0.915 188 Q HN 0.601 nan 8.270 nan 0.000 0.440 189 D N -0.355 120.045 120.400 0.000 0.000 2.340 189 D HA 0.213 4.854 4.640 0.000 0.000 0.220 189 D C 0.785 177.085 176.300 0.001 0.000 1.039 189 D CA 0.796 54.797 54.000 0.001 0.000 0.866 189 D CB 0.624 41.425 40.800 0.002 0.000 0.913 189 D HN 0.249 nan 8.370 nan 0.000 0.523 190 G N 0.000 108.801 108.800 0.001 0.000 5.446 190 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 190 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 190 G CA 0.000 45.101 45.100 0.001 0.000 0.502 190 G HN 0.000 nan 8.290 nan 0.000 0.925