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 1boy_1_A DATA FIRST_RESID 3 DATA SEQUENCE TTNTVAAYNL TWKSTNFKTI LEWEPKPVNQ VYTVQISTKS GDWKSKcFYT DATA SEQUENCE TDTEcDLTDE IVKDVKQTYL ARVFSYPAGN VESTGSAGEP LYENSPEFTP DATA SEQUENCE YLETNLGQPT IQSFEQVGTK VNVTVEDERT LVRRNNTFLS LRDVFGKDLI DATA SEQUENCE YTLYYWKSSS SGKKTAKTNT NEFLIDVDKG ENYcFSVQAV IPSRTVNRKS DATA SEQUENCE TDSPVEcMGQ E 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.699 174.700 -0.002 0.000 1.109 3 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 3 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 4 T N 1.844 116.398 114.554 0.001 0.000 3.317 4 T HA 0.210 4.468 4.350 -0.155 0.000 0.250 4 T C 0.669 175.373 174.700 0.006 0.000 1.106 4 T CA 0.638 62.740 62.100 0.003 0.000 0.986 4 T CB -0.887 67.983 68.868 0.003 0.000 1.010 4 T HN 0.802 nan 8.240 nan 0.000 0.560 5 N N -1.193 117.512 118.700 0.008 0.000 1.926 5 N HA 0.038 4.686 4.740 -0.155 0.000 0.221 5 N C -0.569 174.949 175.510 0.012 0.000 1.410 5 N CA -0.374 52.682 53.050 0.011 0.000 0.711 5 N CB 0.358 38.853 38.487 0.013 0.000 1.126 5 N HN 0.041 nan 8.380 nan 0.000 0.546 6 T N 0.405 114.966 114.554 0.011 0.000 2.956 6 T HA 0.569 4.826 4.350 -0.155 0.000 0.312 6 T C -1.600 173.112 174.700 0.020 0.000 1.151 6 T CA -0.602 61.504 62.100 0.011 0.000 1.024 6 T CB 2.750 71.619 68.868 0.000 0.000 1.140 6 T HN 0.004 nan 8.240 nan 0.000 0.473 7 V N 2.194 122.136 119.914 0.047 0.000 2.680 7 V HA 0.888 4.916 4.120 -0.155 0.000 0.309 7 V C -0.160 175.999 176.094 0.108 0.000 1.052 7 V CA -0.765 61.577 62.300 0.070 0.000 0.908 7 V CB 1.493 33.378 31.823 0.102 0.000 1.001 7 V HN 1.151 nan 8.190 nan 0.000 0.431 8 A N 5.132 128.001 122.820 0.081 0.000 2.425 8 A HA 0.766 4.994 4.320 -0.155 0.000 0.249 8 A C 0.604 178.312 177.584 0.206 0.000 1.084 8 A CA 0.332 52.417 52.037 0.079 0.000 0.781 8 A CB 0.401 19.393 19.000 -0.013 0.000 1.019 8 A HN 1.935 nan 8.150 nan 0.000 0.490 9 A N 1.333 124.260 122.820 0.179 0.000 2.386 9 A HA 0.598 4.825 4.320 -0.155 0.000 0.248 9 A C -0.192 177.496 177.584 0.174 0.000 1.082 9 A CA 0.206 52.346 52.037 0.172 0.000 0.789 9 A CB -0.139 18.810 19.000 -0.085 0.000 1.025 9 A HN 1.666 nan 8.150 nan 0.000 0.490 10 Y N -1.706 118.634 120.300 0.067 0.000 2.644 10 Y HA 0.637 5.093 4.550 -0.156 0.000 0.338 10 Y C -0.130 175.797 175.900 0.045 0.000 1.119 10 Y CA -1.901 56.217 58.100 0.028 0.000 1.060 10 Y CB 0.718 39.190 38.460 0.020 0.000 1.294 10 Y HN 0.630 nan 8.280 nan 0.000 0.472 11 N N 0.015 118.780 118.700 0.107 0.000 2.780 11 N HA -0.153 4.494 4.740 -0.155 0.000 0.247 11 N C -1.703 173.792 175.510 -0.025 0.000 1.076 11 N CA 0.475 53.540 53.050 0.026 0.000 0.688 11 N CB -1.248 37.213 38.487 -0.044 0.000 0.957 11 N HN 0.697 nan 8.380 nan 0.000 0.551 12 L N 0.854 122.064 121.223 -0.023 0.000 2.433 12 L HA 0.202 4.449 4.340 -0.155 0.000 0.284 12 L C 0.881 177.673 176.870 -0.130 0.000 1.120 12 L CA 0.396 55.181 54.840 -0.091 0.000 0.879 12 L CB 0.025 41.989 42.059 -0.158 0.000 1.232 12 L HN 0.288 nan 8.230 nan 0.000 0.454 13 T N -1.208 113.270 114.554 -0.126 0.000 2.829 13 T HA 0.498 4.756 4.350 -0.155 0.000 0.280 13 T C -0.645 173.981 174.700 -0.123 0.000 0.999 13 T CA -0.806 61.248 62.100 -0.077 0.000 0.983 13 T CB 0.725 69.590 68.868 -0.005 0.000 0.968 13 T HN 0.268 nan 8.240 nan 0.000 0.446 14 W N 1.850 123.087 121.300 -0.104 0.000 2.322 14 W HA 0.557 5.126 4.660 -0.152 0.000 0.307 14 W C 0.272 176.665 176.519 -0.210 0.000 1.220 14 W CA -0.774 56.418 57.345 -0.255 0.000 1.210 14 W CB 1.034 30.189 29.460 -0.509 0.000 1.223 14 W HN 0.317 nan 8.180 nan 0.000 0.511 15 K N 2.786 123.221 120.400 0.058 0.000 2.404 15 K HA 0.401 4.629 4.320 -0.155 0.000 0.257 15 K C -0.851 175.758 176.600 0.014 0.000 1.026 15 K CA -0.561 55.741 56.287 0.025 0.000 0.951 15 K CB 1.548 34.051 32.500 0.004 0.000 1.203 15 K HN 0.197 nan 8.250 nan 0.000 0.446 16 S N 1.689 117.404 115.700 0.025 0.000 2.672 16 S HA 0.590 4.967 4.470 -0.155 0.000 0.291 16 S C -1.210 173.417 174.600 0.045 0.000 1.145 16 S CA -0.442 57.792 58.200 0.057 0.000 1.013 16 S CB 0.803 64.103 63.200 0.167 0.000 1.017 16 S HN 0.426 nan 8.310 nan 0.000 0.487 17 T N 4.784 119.355 114.554 0.028 0.000 2.890 17 T HA 0.405 4.663 4.350 -0.155 0.000 0.295 17 T C -0.377 174.328 174.700 0.008 0.000 0.993 17 T CA -0.544 61.558 62.100 0.004 0.000 0.979 17 T CB 0.759 69.638 68.868 0.019 0.000 0.967 17 T HN 0.724 nan 8.240 nan 0.000 0.441 18 N N 2.218 120.887 118.700 -0.052 0.000 2.735 18 N HA -0.194 4.453 4.740 -0.155 0.000 0.248 18 N C 0.176 175.792 175.510 0.176 0.000 1.083 18 N CA 0.917 53.991 53.050 0.039 0.000 0.703 18 N CB -1.450 37.123 38.487 0.142 0.000 1.005 18 N HN 0.841 nan 8.380 nan 0.000 0.550 19 F N -3.246 116.776 119.950 0.119 0.000 2.619 19 F HA -0.287 4.147 4.527 -0.156 0.000 0.425 19 F C 0.980 176.832 175.800 0.086 0.000 0.575 19 F CA 1.389 59.452 58.000 0.105 0.000 1.289 19 F CB -1.207 37.830 39.000 0.061 0.000 1.859 19 F HN 0.166 nan 8.300 nan 0.000 0.280 20 K N 2.065 122.577 120.400 0.187 0.000 2.363 20 K HA 0.350 4.578 4.320 -0.155 0.000 0.289 20 K C -0.352 176.311 176.600 0.105 0.000 1.063 20 K CA 0.440 56.800 56.287 0.122 0.000 0.967 20 K CB 0.448 32.995 32.500 0.077 0.000 0.987 20 K HN 0.076 nan 8.250 nan 0.000 0.473 21 T N 5.852 120.473 114.554 0.111 0.000 2.791 21 T HA 0.407 4.664 4.350 -0.155 0.000 0.288 21 T C -0.378 174.380 174.700 0.097 0.000 0.999 21 T CA -0.713 61.445 62.100 0.096 0.000 0.952 21 T CB 0.523 69.463 68.868 0.119 0.000 0.938 21 T HN 0.348 nan 8.240 nan 0.000 0.444 22 I N 3.789 124.403 120.570 0.073 0.000 2.474 22 I HA 0.439 4.517 4.170 -0.155 0.000 0.294 22 I C -0.435 175.693 176.117 0.018 0.000 1.005 22 I CA -1.122 60.206 61.300 0.047 0.000 1.113 22 I CB 1.760 39.763 38.000 0.005 0.000 1.289 22 I HN 0.449 nan 8.210 nan 0.000 0.436 23 L N 6.197 127.405 121.223 -0.025 0.000 2.289 23 L HA 0.448 4.695 4.340 -0.155 0.000 0.285 23 L C -0.148 176.734 176.870 0.021 0.000 1.049 23 L CA 0.248 54.986 54.840 -0.169 0.000 0.804 23 L CB 0.820 42.667 42.059 -0.354 0.000 1.195 23 L HN 0.560 nan 8.230 nan 0.000 0.428 24 E N 4.255 124.424 120.200 -0.051 0.000 2.199 24 E HA 0.541 4.798 4.350 -0.155 0.000 0.269 24 E C -1.739 174.849 176.600 -0.021 0.000 0.899 24 E CA -0.476 55.843 56.400 -0.135 0.000 0.772 24 E CB 1.692 31.290 29.700 -0.170 0.000 1.155 24 E HN 0.669 nan 8.360 nan 0.000 0.408 25 W N 1.239 122.357 121.300 -0.303 0.000 3.003 25 W HA 0.600 5.170 4.660 -0.151 0.000 0.362 25 W C -1.100 175.183 176.519 -0.393 0.000 1.213 25 W CA -0.752 56.379 57.345 -0.356 0.000 1.157 25 W CB 0.739 29.957 29.460 -0.404 0.000 1.493 25 W HN 0.246 nan 8.180 nan 0.000 0.589 26 E N 1.029 121.044 120.200 -0.308 0.000 2.336 26 E HA 0.618 4.875 4.350 -0.155 0.000 0.267 26 E C -2.522 173.877 176.600 -0.336 0.000 0.906 26 E CA -2.016 54.073 56.400 -0.519 0.000 0.781 26 E CB 3.363 32.514 29.700 -0.916 0.000 1.261 26 E HN 0.146 nan 8.360 nan 0.000 0.436 27 P HA 0.193 nan 4.420 nan 0.000 0.295 27 P C -1.438 175.907 177.300 0.076 0.000 1.303 27 P CA -0.915 62.156 63.100 -0.048 0.000 0.907 27 P CB 0.747 32.522 31.700 0.125 0.000 1.322 28 K N 2.037 122.453 120.400 0.027 0.000 2.436 28 K HA 0.116 4.343 4.320 -0.155 0.000 0.282 28 K C -1.833 174.843 176.600 0.127 0.000 1.044 28 K CA -0.983 55.336 56.287 0.053 0.000 1.028 28 K CB -0.633 31.873 32.500 0.010 0.000 0.919 28 K HN 0.372 nan 8.250 nan 0.000 0.474 29 P HA 0.026 nan 4.420 nan 0.000 0.272 29 P C -0.755 176.582 177.300 0.062 0.000 1.223 29 P CA -0.320 62.851 63.100 0.119 0.000 0.784 29 P CB 0.760 32.497 31.700 0.060 0.000 0.923 30 V N -1.697 118.241 119.914 0.039 0.000 2.532 30 V HA 0.418 4.445 4.120 -0.155 0.000 0.294 30 V C -0.303 175.800 176.094 0.015 0.000 1.036 30 V CA -0.991 61.327 62.300 0.029 0.000 0.876 30 V CB 0.810 32.654 31.823 0.035 0.000 1.012 30 V HN 0.665 nan 8.190 nan 0.000 0.432 31 N N 2.517 121.224 118.700 0.011 0.000 2.714 31 N HA -0.212 4.436 4.740 -0.155 0.000 0.253 31 N C -0.338 175.170 175.510 -0.003 0.000 1.024 31 N CA 1.578 54.632 53.050 0.007 0.000 0.726 31 N CB -0.706 37.786 38.487 0.009 0.000 0.908 31 N HN 1.097 nan 8.380 nan 0.000 0.542 32 Q N -0.906 118.880 119.800 -0.022 0.000 2.503 32 Q HA 0.509 4.757 4.340 -0.155 0.000 0.268 32 Q C -1.482 174.442 176.000 -0.126 0.000 0.982 32 Q CA -0.794 54.966 55.803 -0.071 0.000 0.907 32 Q CB 2.088 30.759 28.738 -0.112 0.000 1.467 32 Q HN 0.154 nan 8.270 nan 0.000 0.394 33 V N -0.778 119.074 119.914 -0.104 0.000 3.102 33 V HA 0.743 4.770 4.120 -0.155 0.000 0.312 33 V C -1.552 174.489 176.094 -0.088 0.000 1.135 33 V CA -0.584 61.692 62.300 -0.041 0.000 1.022 33 V CB 1.661 33.589 31.823 0.175 0.000 1.056 33 V HN 0.753 nan 8.190 nan 0.000 0.436 34 Y N -0.341 120.161 120.300 0.336 0.000 2.587 34 Y HA 0.816 5.273 4.550 -0.155 0.000 0.337 34 Y C 0.488 176.519 175.900 0.218 0.000 1.065 34 Y CA -0.761 57.515 58.100 0.295 0.000 1.126 34 Y CB 2.474 41.098 38.460 0.274 0.000 1.279 34 Y HN 0.733 nan 8.280 nan 0.000 0.489 35 T N 1.819 116.579 114.554 0.344 0.000 2.949 35 T HA 0.455 4.712 4.350 -0.155 0.000 0.300 35 T C -1.327 173.368 174.700 -0.008 0.000 0.988 35 T CA -0.600 61.524 62.100 0.041 0.000 0.993 35 T CB 0.760 69.587 68.868 -0.069 0.000 0.984 35 T HN 0.329 nan 8.240 nan 0.000 0.442 36 V N 4.940 124.750 119.914 -0.174 0.000 2.407 36 V HA 0.470 4.497 4.120 -0.155 0.000 0.278 36 V C 0.055 176.059 176.094 -0.151 0.000 1.037 36 V CA -0.634 61.534 62.300 -0.221 0.000 0.900 36 V CB 1.507 33.163 31.823 -0.278 0.000 0.983 36 V HN 0.786 nan 8.190 nan 0.000 0.459 37 Q N 3.453 123.222 119.800 -0.052 0.000 2.348 37 Q HA 0.725 4.972 4.340 -0.155 0.000 0.271 37 Q C -1.045 175.150 176.000 0.325 0.000 1.067 37 Q CA -0.724 55.144 55.803 0.108 0.000 0.839 37 Q CB 3.382 32.204 28.738 0.140 0.000 1.354 37 Q HN 0.724 nan 8.270 nan 0.000 0.447 38 I N 0.522 121.352 120.570 0.432 0.000 2.769 38 I HA 0.584 4.661 4.170 -0.155 0.000 0.298 38 I C -1.375 174.873 176.117 0.218 0.000 1.128 38 I CA -0.354 61.195 61.300 0.416 0.000 1.031 38 I CB 2.046 40.223 38.000 0.294 0.000 1.235 38 I HN 0.836 nan 8.210 nan 0.000 0.423 39 S N 2.613 118.263 115.700 -0.083 0.000 2.570 39 S HA 0.555 4.933 4.470 -0.155 0.000 0.270 39 S C -0.612 173.828 174.600 -0.267 0.000 1.149 39 S CA -0.596 57.350 58.200 -0.424 0.000 0.837 39 S CB 1.477 63.827 63.200 -1.415 0.000 1.124 39 S HN 0.759 nan 8.310 nan 0.000 0.465 40 T N -0.582 113.776 114.554 -0.327 0.000 2.899 40 T HA 0.397 4.654 4.350 -0.155 0.000 0.295 40 T C 0.057 174.547 174.700 -0.349 0.000 1.033 40 T CA -0.759 61.071 62.100 -0.449 0.000 1.084 40 T CB 0.303 68.921 68.868 -0.417 0.000 0.979 40 T HN 0.789 nan 8.240 nan 0.000 0.532 41 K N 1.390 121.626 120.400 -0.273 0.000 2.466 41 K HA 0.022 4.249 4.320 -0.155 0.000 0.278 41 K C 0.215 176.710 176.600 -0.175 0.000 1.048 41 K CA 0.655 56.837 56.287 -0.174 0.000 1.088 41 K CB -0.400 32.037 32.500 -0.104 0.000 0.884 41 K HN 0.898 nan 8.250 nan 0.000 0.478 42 S N 0.485 116.084 115.700 -0.167 0.000 3.315 42 S HA -0.148 4.230 4.470 -0.155 0.000 0.283 42 S C 0.313 174.807 174.600 -0.178 0.000 1.279 42 S CA 0.723 58.845 58.200 -0.129 0.000 0.984 42 S CB -1.541 61.611 63.200 -0.081 0.000 1.184 42 S HN 0.953 nan 8.310 nan 0.000 0.653 43 G N 1.042 109.667 108.800 -0.292 0.000 2.613 43 G HA2 0.607 4.474 3.960 -0.155 0.000 0.303 43 G HA3 0.607 4.474 3.960 -0.155 0.000 0.303 43 G C -0.565 174.127 174.900 -0.347 0.000 1.312 43 G CA -0.332 44.603 45.100 -0.275 0.000 1.036 43 G HN 0.396 nan 8.290 nan 0.000 0.513 44 D N -1.425 118.846 120.400 -0.214 0.000 2.372 44 D HA 0.213 4.760 4.640 -0.155 0.000 0.243 44 D C -0.864 175.328 176.300 -0.180 0.000 1.121 44 D CA -0.220 53.709 54.000 -0.118 0.000 0.898 44 D CB 0.727 41.517 40.800 -0.016 0.000 1.202 44 D HN 0.412 nan 8.370 nan 0.000 0.428 45 W N 0.480 121.800 121.300 0.032 0.000 2.417 45 W HA 0.396 4.971 4.660 -0.141 0.000 0.317 45 W C 0.622 177.163 176.519 0.037 0.000 1.121 45 W CA -0.816 56.551 57.345 0.036 0.000 1.208 45 W CB 1.264 30.741 29.460 0.028 0.000 1.253 45 W HN 0.237 nan 8.180 nan 0.000 0.533 46 K N 1.780 122.369 120.400 0.315 0.000 2.378 46 K HA 0.500 4.728 4.320 -0.155 0.000 0.252 46 K C -0.695 175.978 176.600 0.123 0.000 0.931 46 K CA -0.543 55.854 56.287 0.183 0.000 0.794 46 K CB 1.393 33.974 32.500 0.134 0.000 1.181 46 K HN 0.346 nan 8.250 nan 0.000 0.425 47 S N 2.732 118.440 115.700 0.013 0.000 2.537 47 S HA 0.158 4.535 4.470 -0.155 0.000 0.275 47 S C 0.248 174.683 174.600 -0.274 0.000 1.272 47 S CA -0.518 57.531 58.200 -0.252 0.000 1.050 47 S CB 1.609 64.461 63.200 -0.581 0.000 0.961 47 S HN 0.687 nan 8.310 nan 0.000 0.496 48 K N 1.362 121.577 120.400 -0.307 0.000 2.354 48 K HA 0.334 4.561 4.320 -0.155 0.000 0.210 48 K C -0.338 176.157 176.600 -0.175 0.000 1.184 48 K CA 0.441 56.639 56.287 -0.148 0.000 0.880 48 K CB 0.167 32.650 32.500 -0.028 0.000 1.328 48 K HN 0.633 nan 8.250 nan 0.000 0.466 49 c N 2.126 120.604 118.600 -0.205 0.000 2.264 49 c HA 0.556 5.033 4.570 -0.155 0.000 0.324 49 c C -0.928 173.023 174.090 -0.232 0.000 1.267 49 c CA -0.940 55.342 56.329 -0.079 0.000 1.618 49 c CB -0.964 41.584 42.510 0.063 0.000 2.278 49 c HN 0.266 nan 8.230 nan 0.000 0.499 50 F N 2.782 122.686 119.950 -0.076 0.000 2.415 50 F HA 0.400 4.800 4.527 -0.211 0.000 0.348 50 F C 0.275 175.963 175.800 -0.186 0.000 1.119 50 F CA -0.412 57.410 58.000 -0.295 0.000 1.069 50 F CB 0.463 39.290 39.000 -0.288 0.000 1.124 50 F HN 0.648 nan 8.300 nan 0.000 0.472 51 Y N 0.557 121.011 120.300 0.257 0.000 2.986 51 Y HA -0.270 4.085 4.550 -0.324 0.000 0.200 51 Y C 0.525 176.528 175.900 0.172 0.000 1.324 51 Y CA 0.524 58.720 58.100 0.160 0.000 0.825 51 Y CB -2.122 36.366 38.460 0.047 0.000 1.251 51 Y HN 0.580 nan 8.280 nan 0.000 0.413 52 T N -0.980 113.766 114.554 0.319 0.000 2.942 52 T HA 0.567 4.824 4.350 -0.155 0.000 0.289 52 T C 1.098 175.985 174.700 0.312 0.000 1.044 52 T CA -0.016 62.252 62.100 0.280 0.000 1.023 52 T CB 1.314 70.339 68.868 0.260 0.000 1.123 52 T HN 0.375 nan 8.240 nan 0.000 0.512 53 T N -0.390 114.300 114.554 0.227 0.000 3.060 53 T HA 0.223 4.480 4.350 -0.155 0.000 0.249 53 T C 0.283 175.111 174.700 0.214 0.000 1.079 53 T CA -0.279 61.947 62.100 0.211 0.000 1.013 53 T CB -0.078 68.861 68.868 0.118 0.000 0.975 53 T HN 0.479 nan 8.240 nan 0.000 0.518 54 D N 2.323 122.825 120.400 0.171 0.000 2.423 54 D HA 0.103 4.651 4.640 -0.155 0.000 0.238 54 D C 0.713 176.923 176.300 -0.151 0.000 1.142 54 D CA 0.454 54.464 54.000 0.017 0.000 0.884 54 D CB 1.313 42.120 40.800 0.011 0.000 1.199 54 D HN 0.139 nan 8.370 nan 0.000 0.438 55 T N 0.464 114.728 114.554 -0.484 0.000 3.251 55 T HA 0.133 4.391 4.350 -0.155 0.000 0.259 55 T C -0.234 173.446 174.700 -1.699 0.000 0.998 55 T CA -0.291 61.104 62.100 -1.175 0.000 0.905 55 T CB -0.349 68.072 68.868 -0.745 0.000 1.067 55 T HN 0.549 nan 8.240 nan 0.000 0.569 56 E N -0.901 118.575 120.200 -1.207 0.000 2.401 56 E HA 0.516 4.774 4.350 -0.155 0.000 0.280 56 E C -1.793 174.758 176.600 -0.082 0.000 1.039 56 E CA -1.165 54.826 56.400 -0.683 0.000 0.814 56 E CB 1.000 30.483 29.700 -0.363 0.000 1.275 56 E HN 0.070 nan 8.360 nan 0.000 0.448 57 c N 1.928 120.628 118.600 0.167 0.000 2.551 57 c HA 0.392 4.869 4.570 -0.155 0.000 0.332 57 c C -1.256 172.890 174.090 0.092 0.000 1.139 57 c CA -0.557 55.876 56.329 0.174 0.000 1.328 57 c CB 1.045 43.703 42.510 0.246 0.000 1.903 57 c HN 0.815 nan 8.230 nan 0.000 0.459 58 D N 4.253 124.694 120.400 0.068 0.000 2.352 58 D HA 0.218 4.766 4.640 -0.155 0.000 0.245 58 D C 0.556 176.899 176.300 0.071 0.000 1.224 58 D CA 0.186 54.222 54.000 0.060 0.000 0.879 58 D CB 0.754 41.583 40.800 0.048 0.000 1.057 58 D HN 0.706 nan 8.370 nan 0.000 0.491 59 L N 3.141 124.418 121.223 0.090 0.000 2.667 59 L HA 0.032 4.279 4.340 -0.155 0.000 0.232 59 L C 2.177 179.088 176.870 0.069 0.000 1.138 59 L CA -0.127 54.770 54.840 0.094 0.000 0.921 59 L CB 0.090 42.243 42.059 0.157 0.000 1.180 59 L HN 0.316 nan 8.230 nan 0.000 0.487 60 T N -0.070 114.527 114.554 0.073 0.000 2.620 60 T HA -0.255 4.002 4.350 -0.155 0.000 0.267 60 T C 1.249 175.978 174.700 0.049 0.000 1.044 60 T CA 2.105 64.248 62.100 0.070 0.000 1.161 60 T CB -0.216 68.696 68.868 0.073 0.000 0.862 60 T HN 0.344 nan 8.240 nan 0.000 0.438 61 D N 0.530 120.962 120.400 0.053 0.000 2.315 61 D HA -0.075 4.472 4.640 -0.155 0.000 0.211 61 D C 2.146 178.471 176.300 0.042 0.000 0.977 61 D CA 0.797 54.830 54.000 0.055 0.000 0.894 61 D CB -0.083 40.755 40.800 0.063 0.000 0.910 61 D HN 0.468 nan 8.370 nan 0.000 0.490 62 E N -0.451 119.760 120.200 0.019 0.000 2.256 62 E HA 0.048 4.305 4.350 -0.155 0.000 0.198 62 E C 2.271 178.819 176.600 -0.087 0.000 0.908 62 E CA 0.043 56.449 56.400 0.009 0.000 0.915 62 E CB -0.012 29.708 29.700 0.033 0.000 0.890 62 E HN 0.413 nan 8.360 nan 0.000 0.484 63 I N -1.031 119.388 120.570 -0.252 0.000 2.493 63 I HA -0.098 3.980 4.170 -0.155 0.000 0.254 63 I C 2.062 178.114 176.117 -0.108 0.000 1.160 63 I CA 0.850 61.831 61.300 -0.531 0.000 1.445 63 I CB -0.489 37.245 38.000 -0.444 0.000 1.086 63 I HN -0.218 nan 8.210 nan 0.000 0.433 64 V N 1.108 121.004 119.914 -0.029 0.000 3.078 64 V HA -0.154 3.874 4.120 -0.155 0.000 0.265 64 V C 2.456 178.545 176.094 -0.009 0.000 1.122 64 V CA 1.537 63.825 62.300 -0.019 0.000 1.141 64 V CB -0.921 30.905 31.823 0.006 0.000 0.735 64 V HN 0.488 nan 8.190 nan 0.000 0.498 65 K N -0.127 120.294 120.400 0.035 0.000 2.211 65 K HA -0.080 4.147 4.320 -0.155 0.000 0.203 65 K C 0.482 177.112 176.600 0.049 0.000 1.050 65 K CA 1.151 57.468 56.287 0.049 0.000 0.945 65 K CB 0.106 32.654 32.500 0.080 0.000 0.732 65 K HN 0.355 nan 8.250 nan 0.000 0.451 66 D N -0.531 119.931 120.400 0.103 0.000 2.312 66 D HA -0.029 4.519 4.640 -0.155 0.000 0.229 66 D C 0.472 176.858 176.300 0.143 0.000 1.337 66 D CA -0.276 53.766 54.000 0.070 0.000 0.964 66 D CB 1.056 41.885 40.800 0.049 0.000 1.456 66 D HN -0.114 nan 8.370 nan 0.000 0.547 67 V N 1.728 121.671 119.914 0.047 0.000 3.078 67 V HA -0.002 4.026 4.120 -0.155 0.000 0.265 67 V C 1.725 177.905 176.094 0.143 0.000 1.122 67 V CA 1.149 63.524 62.300 0.125 0.000 1.141 67 V CB -0.377 31.462 31.823 0.027 0.000 0.735 67 V HN 0.165 nan 8.190 nan 0.000 0.498 68 K N -0.370 120.036 120.400 0.011 0.000 2.314 68 K HA 0.172 4.400 4.320 -0.155 0.000 0.198 68 K C 1.345 177.910 176.600 -0.058 0.000 1.045 68 K CA 0.200 56.449 56.287 -0.063 0.000 0.988 68 K CB -0.093 32.297 32.500 -0.183 0.000 0.783 68 K HN 0.508 nan 8.250 nan 0.000 0.484 69 Q N 0.381 120.143 119.800 -0.064 0.000 2.454 69 Q HA 0.049 4.296 4.340 -0.155 0.000 0.247 69 Q C -0.430 175.388 176.000 -0.304 0.000 1.028 69 Q CA 0.698 56.353 55.803 -0.247 0.000 0.910 69 Q CB 0.986 29.453 28.738 -0.451 0.000 1.276 69 Q HN 0.025 nan 8.270 nan 0.000 0.489 70 T N 2.653 116.992 114.554 -0.359 0.000 2.767 70 T HA 0.432 4.689 4.350 -0.155 0.000 0.284 70 T C -0.728 173.753 174.700 -0.365 0.000 0.973 70 T CA -0.228 61.729 62.100 -0.237 0.000 0.996 70 T CB 0.117 68.907 68.868 -0.130 0.000 0.927 70 T HN 0.217 nan 8.240 nan 0.000 0.456 71 Y N 2.058 122.345 120.300 -0.021 0.000 2.453 71 Y HA 0.729 5.185 4.550 -0.157 0.000 0.326 71 Y C -0.177 175.840 175.900 0.194 0.000 1.186 71 Y CA -1.334 56.803 58.100 0.060 0.000 1.200 71 Y CB 1.140 39.659 38.460 0.098 0.000 1.247 71 Y HN 0.312 nan 8.280 nan 0.000 0.482 72 L N 1.611 123.078 121.223 0.408 0.000 2.464 72 L HA 0.814 5.061 4.340 -0.155 0.000 0.266 72 L C -1.005 176.191 176.870 0.542 0.000 0.965 72 L CA -0.881 54.231 54.840 0.454 0.000 0.833 72 L CB 1.613 43.815 42.059 0.238 0.000 1.296 72 L HN 0.728 nan 8.230 nan 0.000 0.405 73 A N 4.303 127.434 122.820 0.518 0.000 2.337 73 A HA 0.936 5.163 4.320 -0.155 0.000 0.331 73 A C -0.807 176.863 177.584 0.143 0.000 1.137 73 A CA -0.664 51.568 52.037 0.325 0.000 0.807 73 A CB 1.289 20.244 19.000 -0.074 0.000 1.250 73 A HN 0.671 nan 8.150 nan 0.000 0.468 74 R N 0.969 121.424 120.500 -0.076 0.000 2.502 74 R HA 0.553 4.800 4.340 -0.155 0.000 0.300 74 R C -1.990 174.037 176.300 -0.454 0.000 0.984 74 R CA -0.303 55.542 56.100 -0.425 0.000 0.882 74 R CB 1.856 31.564 30.300 -0.986 0.000 1.180 74 R HN 0.500 nan 8.270 nan 0.000 0.444 75 V N 5.955 125.566 119.914 -0.505 0.000 2.350 75 V HA 0.408 4.435 4.120 -0.155 0.000 0.276 75 V C -0.417 175.473 176.094 -0.340 0.000 1.028 75 V CA -0.429 61.545 62.300 -0.543 0.000 0.860 75 V CB 0.799 32.031 31.823 -0.986 0.000 0.990 75 V HN 0.574 nan 8.190 nan 0.000 0.453 76 F N 2.041 121.891 119.950 -0.167 0.000 2.377 76 F HA 0.496 4.988 4.527 -0.058 0.000 0.328 76 F C 0.960 176.736 175.800 -0.039 0.000 1.094 76 F CA 0.014 57.937 58.000 -0.127 0.000 1.093 76 F CB 1.635 40.497 39.000 -0.230 0.000 1.214 76 F HN 0.340 nan 8.300 nan 0.000 0.518 77 S N 1.799 117.527 115.700 0.046 0.000 2.449 77 S HA 0.567 4.944 4.470 -0.155 0.000 0.310 77 S C -1.480 173.008 174.600 -0.186 0.000 1.096 77 S CA -0.501 57.684 58.200 -0.024 0.000 1.095 77 S CB 0.436 63.641 63.200 0.009 0.000 1.007 77 S HN 0.370 nan 8.310 nan 0.000 0.474 78 Y N 2.992 123.321 120.300 0.048 0.000 2.462 78 Y HA 0.439 5.062 4.550 0.121 0.000 0.346 78 Y C -2.282 173.616 175.900 -0.003 0.000 0.976 78 Y CA -2.380 55.757 58.100 0.062 0.000 1.044 78 Y CB 1.580 40.121 38.460 0.134 0.000 1.230 78 Y HN 0.421 nan 8.280 nan 0.000 0.455 79 P HA 0.259 nan 4.420 nan 0.000 0.271 79 P C -1.091 176.240 177.300 0.052 0.000 1.216 79 P CA 0.060 63.202 63.100 0.070 0.000 0.776 79 P CB 1.275 33.010 31.700 0.058 0.000 0.881 80 A N 2.368 125.202 122.820 0.023 0.000 2.365 80 A HA 0.819 5.046 4.320 -0.155 0.000 0.318 80 A C 0.323 177.907 177.584 -0.001 0.000 1.091 80 A CA -0.054 51.987 52.037 0.007 0.000 0.763 80 A CB 1.153 20.160 19.000 0.012 0.000 1.248 80 A HN 0.869 nan 8.150 nan 0.000 0.442 81 G N 1.125 109.918 108.800 -0.012 0.000 2.627 81 G HA2 -0.153 3.715 3.960 -0.155 0.000 0.214 81 G HA3 -0.153 3.715 3.960 -0.155 0.000 0.214 81 G C -0.245 174.648 174.900 -0.011 0.000 1.331 81 G CA -0.261 44.833 45.100 -0.010 0.000 0.891 81 G HN 1.121 nan 8.290 nan 0.000 0.539 82 N N 0.274 118.970 118.700 -0.008 0.000 2.400 82 N HA 0.302 4.949 4.740 -0.155 0.000 0.267 82 N C 0.313 175.821 175.510 -0.003 0.000 1.208 82 N CA 0.281 53.327 53.050 -0.007 0.000 0.951 82 N CB 0.852 39.336 38.487 -0.006 0.000 1.227 82 N HN 0.653 nan 8.380 nan 0.000 0.488 83 V N 3.575 123.486 119.914 -0.003 0.000 2.732 83 V HA 0.010 4.037 4.120 -0.155 0.000 0.297 83 V C 1.866 177.960 176.094 0.000 0.000 1.060 83 V CA -0.411 61.889 62.300 0.001 0.000 1.038 83 V CB 1.318 33.142 31.823 0.003 0.000 1.003 83 V HN 0.719 nan 8.190 nan 0.000 0.481 84 E N 4.111 124.312 120.200 0.002 0.000 2.301 84 E HA -0.297 3.960 4.350 -0.155 0.000 0.202 84 E C 1.158 177.759 176.600 0.001 0.000 1.017 84 E CA 1.754 58.155 56.400 0.002 0.000 0.831 84 E CB -0.603 29.099 29.700 0.003 0.000 0.742 84 E HN 1.339 nan 8.360 nan 0.000 0.491 85 S N -0.505 115.196 115.700 0.001 0.000 4.158 85 S HA -0.442 3.936 4.470 -0.155 0.000 0.542 85 S C 1.479 176.080 174.600 0.002 0.000 1.865 85 S CA 3.344 61.544 58.200 0.000 0.000 4.248 85 S CB -2.408 60.791 63.200 -0.001 0.000 0.232 85 S HN 0.595 nan 8.310 nan 0.000 0.455 86 T N 1.900 116.455 114.554 0.001 0.000 12.429 86 T HA -0.341 3.917 4.350 -0.155 0.000 0.419 86 T C 1.827 176.528 174.700 0.002 0.000 1.441 86 T CA 3.877 65.978 62.100 0.001 0.000 2.381 86 T CB -1.879 66.990 68.868 0.002 0.000 2.847 86 T HN 1.776 nan 8.240 nan 0.000 0.806 87 G N 0.542 109.344 108.800 0.003 0.000 2.680 87 G HA2 0.456 4.324 3.960 -0.155 0.000 0.224 87 G HA3 0.456 4.324 3.960 -0.155 0.000 0.224 87 G C 0.172 175.075 174.900 0.005 0.000 1.454 87 G CA 1.028 46.130 45.100 0.004 0.000 0.900 87 G HN 1.816 nan 8.290 nan 0.000 0.570 88 S N -1.778 113.926 115.700 0.007 0.000 2.658 88 S HA 0.521 4.898 4.470 -0.155 0.000 0.312 88 S C -0.694 173.914 174.600 0.013 0.000 1.006 88 S CA -0.034 58.172 58.200 0.010 0.000 0.855 88 S CB 0.721 63.927 63.200 0.011 0.000 1.053 88 S HN 1.423 nan 8.310 nan 0.000 0.455 89 A N 2.433 125.263 122.820 0.016 0.000 2.515 89 A HA 0.584 4.811 4.320 -0.155 0.000 0.263 89 A C 1.659 179.259 177.584 0.027 0.000 1.096 89 A CA 0.183 52.233 52.037 0.022 0.000 0.769 89 A CB -0.776 18.241 19.000 0.027 0.000 1.040 89 A HN 2.014 nan 8.150 nan 0.000 0.505 90 G N 2.163 110.976 108.800 0.021 0.000 2.597 90 G HA2 -0.101 3.766 3.960 -0.155 0.000 0.222 90 G HA3 -0.101 3.766 3.960 -0.155 0.000 0.222 90 G C 0.538 175.457 174.900 0.031 0.000 1.135 90 G CA 1.346 46.458 45.100 0.021 0.000 0.759 90 G HN 1.935 nan 8.290 nan 0.000 0.595 91 E N -2.337 117.886 120.200 0.038 0.000 8.699 91 E HA -0.133 4.124 4.350 -0.155 0.000 0.471 91 E C -2.357 174.258 176.600 0.025 0.000 1.169 91 E CA 0.038 56.469 56.400 0.052 0.000 2.050 91 E CB -2.165 27.588 29.700 0.088 0.000 1.006 91 E HN 0.181 nan 8.360 nan 0.000 0.262 92 P HA -0.177 nan 4.420 nan 0.000 0.015 92 P C -0.875 176.477 177.300 0.087 0.000 0.492 92 P CA 1.097 64.213 63.100 0.026 0.000 1.035 92 P CB -0.307 31.488 31.700 0.158 0.000 1.906 93 L N 2.134 123.350 121.223 -0.013 0.000 2.307 93 L HA 0.527 4.774 4.340 -0.155 0.000 0.282 93 L C 0.530 177.338 176.870 -0.104 0.000 1.051 93 L CA -0.701 54.081 54.840 -0.095 0.000 0.804 93 L CB 0.856 42.863 42.059 -0.087 0.000 1.197 93 L HN 0.260 nan 8.230 nan 0.000 0.431 94 Y N 0.856 120.974 120.300 -0.304 0.000 2.588 94 Y HA 0.768 5.223 4.550 -0.159 0.000 0.343 94 Y C -1.052 174.611 175.900 -0.396 0.000 1.065 94 Y CA -1.416 56.360 58.100 -0.539 0.000 1.038 94 Y CB 1.601 39.327 38.460 -1.223 0.000 1.297 94 Y HN 0.434 nan 8.280 nan 0.000 0.467 95 E N 1.474 121.562 120.200 -0.187 0.000 2.256 95 E HA 0.411 4.668 4.350 -0.155 0.000 0.268 95 E C -1.729 174.802 176.600 -0.116 0.000 0.877 95 E CA -0.714 55.597 56.400 -0.149 0.000 0.757 95 E CB 1.127 30.749 29.700 -0.130 0.000 1.183 95 E HN 0.681 nan 8.360 nan 0.000 0.418 96 N N 1.411 120.094 118.700 -0.028 0.000 2.530 96 N HA 0.224 4.872 4.740 -0.155 0.000 0.277 96 N C -0.418 175.100 175.510 0.013 0.000 1.168 96 N CA -0.146 52.914 53.050 0.017 0.000 0.979 96 N CB 1.272 39.830 38.487 0.118 0.000 1.141 96 N HN 0.588 nan 8.380 nan 0.000 0.459 97 S N 1.119 116.841 115.700 0.037 0.000 2.681 97 S HA 0.579 4.956 4.470 -0.155 0.000 0.270 97 S C -2.446 172.276 174.600 0.203 0.000 1.209 97 S CA -0.998 57.210 58.200 0.014 0.000 0.988 97 S CB 0.981 64.097 63.200 -0.139 0.000 1.006 97 S HN 0.249 nan 8.310 nan 0.000 0.558 98 P HA 0.285 nan 4.420 nan 0.000 0.275 98 P C -0.589 177.026 177.300 0.525 0.000 1.266 98 P CA -0.581 62.725 63.100 0.343 0.000 0.793 98 P CB 0.266 32.178 31.700 0.354 0.000 1.074 99 E N -0.263 120.148 120.200 0.352 0.000 2.343 99 E HA 0.348 4.605 4.350 -0.155 0.000 0.269 99 E C -1.030 175.697 176.600 0.211 0.000 1.047 99 E CA -0.067 56.505 56.400 0.288 0.000 0.874 99 E CB 0.424 30.214 29.700 0.151 0.000 1.033 99 E HN 0.280 nan 8.360 nan 0.000 0.409 100 F N 1.261 121.105 119.950 -0.177 0.000 2.539 100 F HA 0.236 4.670 4.527 -0.154 0.000 0.328 100 F C -0.932 174.748 175.800 -0.200 0.000 1.148 100 F CA -0.561 57.147 58.000 -0.487 0.000 0.940 100 F CB 1.724 39.822 39.000 -1.503 0.000 1.194 100 F HN 0.148 nan 8.300 nan 0.000 0.438 101 T N 8.732 122.924 114.554 -0.604 0.000 2.947 101 T HA 0.234 4.491 4.350 -0.155 0.000 0.337 101 T C -1.990 172.263 174.700 -0.744 0.000 1.139 101 T CA -1.246 60.605 62.100 -0.415 0.000 0.992 101 T CB 1.235 69.991 68.868 -0.187 0.000 1.043 101 T HN 0.336 nan 8.240 nan 0.000 0.498 102 P HA -0.190 nan 4.420 nan 0.000 0.215 102 P C 1.167 178.381 177.300 -0.144 0.000 1.157 102 P CA 0.918 63.675 63.100 -0.573 0.000 0.874 102 P CB 0.050 31.781 31.700 0.051 0.000 0.790 103 Y N -0.021 120.285 120.300 0.010 0.000 2.114 103 Y HA -0.201 4.256 4.550 -0.155 0.000 0.282 103 Y C 1.997 177.966 175.900 0.115 0.000 1.165 103 Y CA 1.599 59.794 58.100 0.157 0.000 1.148 103 Y CB -0.962 37.554 38.460 0.094 0.000 0.972 103 Y HN -0.200 nan 8.280 nan 0.000 0.504 104 L N -0.270 120.982 121.223 0.048 0.000 2.418 104 L HA -0.008 4.240 4.340 -0.155 0.000 0.218 104 L C 1.697 178.483 176.870 -0.139 0.000 1.125 104 L CA 1.365 56.180 54.840 -0.043 0.000 0.835 104 L CB -0.537 41.524 42.059 0.003 0.000 0.953 104 L HN 0.316 nan 8.230 nan 0.000 0.454 105 E N -2.269 117.780 120.200 -0.251 0.000 2.421 105 E HA 0.052 4.309 4.350 -0.155 0.000 0.209 105 E C 0.726 177.258 176.600 -0.113 0.000 0.871 105 E CA -0.065 56.211 56.400 -0.206 0.000 1.064 105 E CB 0.395 29.942 29.700 -0.254 0.000 1.075 105 E HN 0.155 nan 8.360 nan 0.000 0.513 106 T N 1.585 116.016 114.554 -0.206 0.000 2.939 106 T HA -0.009 4.248 4.350 -0.155 0.000 0.319 106 T C 0.196 174.809 174.700 -0.146 0.000 1.082 106 T CA -0.031 61.985 62.100 -0.140 0.000 1.133 106 T CB 0.213 68.790 68.868 -0.485 0.000 1.019 106 T HN -0.020 nan 8.240 nan 0.000 0.548 107 N N 3.712 122.366 118.700 -0.077 0.000 2.529 107 N HA 0.213 4.860 4.740 -0.155 0.000 0.278 107 N C -0.433 175.025 175.510 -0.087 0.000 1.146 107 N CA -0.279 52.731 53.050 -0.067 0.000 0.980 107 N CB 0.942 39.418 38.487 -0.019 0.000 1.124 107 N HN 0.535 nan 8.380 nan 0.000 0.458 108 L N 1.740 122.907 121.223 -0.093 0.000 2.325 108 L HA 0.257 4.504 4.340 -0.155 0.000 0.284 108 L C 1.521 178.383 176.870 -0.013 0.000 1.089 108 L CA -0.544 54.251 54.840 -0.075 0.000 0.836 108 L CB 0.418 42.399 42.059 -0.131 0.000 1.184 108 L HN 0.484 nan 8.230 nan 0.000 0.444 109 G N 2.425 111.238 108.800 0.022 0.000 2.636 109 G HA2 0.023 3.890 3.960 -0.155 0.000 0.246 109 G HA3 0.023 3.890 3.960 -0.155 0.000 0.246 109 G C -0.298 174.640 174.900 0.063 0.000 1.216 109 G CA -0.405 44.720 45.100 0.042 0.000 0.854 109 G HN 0.652 nan 8.290 nan 0.000 0.572 110 Q N 0.354 120.192 119.800 0.063 0.000 2.274 110 Q HA 0.115 4.362 4.340 -0.155 0.000 0.280 110 Q C -1.993 174.069 176.000 0.104 0.000 1.047 110 Q CA -1.023 54.828 55.803 0.080 0.000 0.907 110 Q CB 0.553 29.331 28.738 0.066 0.000 1.171 110 Q HN 0.194 nan 8.270 nan 0.000 0.381 111 P HA 0.202 nan 4.420 nan 0.000 0.276 111 P C -1.345 176.022 177.300 0.113 0.000 1.252 111 P CA -0.311 62.884 63.100 0.158 0.000 0.802 111 P CB 1.028 32.873 31.700 0.241 0.000 1.035 112 T N 1.160 115.763 114.554 0.083 0.000 2.879 112 T HA 0.456 4.713 4.350 -0.155 0.000 0.290 112 T C 0.130 174.856 174.700 0.044 0.000 0.993 112 T CA -0.423 61.718 62.100 0.068 0.000 0.975 112 T CB 0.439 69.340 68.868 0.055 0.000 0.981 112 T HN 0.188 nan 8.240 nan 0.000 0.439 113 I N 3.207 123.818 120.570 0.068 0.000 2.517 113 I HA 0.076 4.154 4.170 -0.155 0.000 0.285 113 I C 1.797 177.938 176.117 0.040 0.000 1.106 113 I CA -0.003 61.335 61.300 0.062 0.000 1.402 113 I CB 1.163 39.248 38.000 0.142 0.000 1.399 113 I HN 0.771 nan 8.210 nan 0.000 0.535 114 Q N 4.904 124.702 119.800 -0.004 0.000 2.096 114 Q HA -0.048 4.200 4.340 -0.155 0.000 0.197 114 Q C 0.001 175.959 176.000 -0.070 0.000 0.964 114 Q CA 0.998 56.784 55.803 -0.029 0.000 0.838 114 Q CB 0.419 29.133 28.738 -0.040 0.000 0.906 114 Q HN 0.850 nan 8.270 nan 0.000 0.444 115 S N -1.419 114.227 115.700 -0.089 0.000 2.597 115 S HA 0.492 4.869 4.470 -0.155 0.000 0.274 115 S C -1.151 173.349 174.600 -0.167 0.000 1.132 115 S CA -1.009 57.054 58.200 -0.229 0.000 0.835 115 S CB 0.560 63.631 63.200 -0.215 0.000 1.092 115 S HN 0.322 nan 8.310 nan 0.000 0.457 116 F N -0.580 119.342 119.950 -0.046 0.000 2.576 116 F HA 0.965 5.400 4.527 -0.155 0.000 0.313 116 F C -0.687 175.086 175.800 -0.046 0.000 1.078 116 F CA -0.849 57.092 58.000 -0.099 0.000 0.921 116 F CB 1.500 40.435 39.000 -0.108 0.000 1.232 116 F HN 0.966 nan 8.300 nan 0.000 0.459 117 E N 0.939 121.230 120.200 0.151 0.000 2.352 117 E HA 0.308 4.566 4.350 -0.155 0.000 0.280 117 E C -1.780 174.875 176.600 0.092 0.000 0.930 117 E CA -1.183 55.277 56.400 0.101 0.000 0.765 117 E CB 2.083 31.782 29.700 -0.002 0.000 1.219 117 E HN 0.581 nan 8.360 nan 0.000 0.434 118 Q N 1.832 121.688 119.800 0.094 0.000 2.349 118 Q HA 0.225 4.472 4.340 -0.155 0.000 0.254 118 Q C -0.203 175.810 176.000 0.022 0.000 0.980 118 Q CA -0.340 55.495 55.803 0.053 0.000 0.924 118 Q CB 1.715 30.493 28.738 0.068 0.000 1.209 118 Q HN 0.561 nan 8.270 nan 0.000 0.445 119 V N 0.737 120.652 119.914 0.001 0.000 2.294 119 V HA 0.722 4.749 4.120 -0.155 0.000 0.258 119 V C 0.547 176.636 176.094 -0.007 0.000 1.080 119 V CA 0.334 62.631 62.300 -0.005 0.000 1.128 119 V CB 0.037 31.851 31.823 -0.015 0.000 1.323 119 V HN 0.915 nan 8.190 nan 0.000 0.498 120 G N 3.703 112.504 108.800 0.001 0.000 2.709 120 G HA2 -0.223 3.644 3.960 -0.155 0.000 0.228 120 G HA3 -0.223 3.644 3.960 -0.155 0.000 0.228 120 G C 0.633 175.534 174.900 0.001 0.000 1.215 120 G CA 0.510 45.610 45.100 0.001 0.000 1.003 120 G HN 1.617 nan 8.290 nan 0.000 0.584 121 T N -0.480 114.072 114.554 -0.004 0.000 3.145 121 T HA 0.520 4.777 4.350 -0.155 0.000 0.255 121 T C 0.449 175.131 174.700 -0.031 0.000 1.039 121 T CA 0.684 62.781 62.100 -0.005 0.000 0.928 121 T CB 0.228 69.098 68.868 0.003 0.000 1.029 121 T HN 0.493 nan 8.240 nan 0.000 0.554 122 K N 1.436 121.812 120.400 -0.039 0.000 2.207 122 K HA 0.680 4.908 4.320 -0.155 0.000 0.255 122 K C -1.103 175.449 176.600 -0.079 0.000 0.941 122 K CA -0.716 55.530 56.287 -0.067 0.000 0.825 122 K CB 2.836 35.305 32.500 -0.052 0.000 1.119 122 K HN 0.009 nan 8.250 nan 0.000 0.430 123 V N 1.916 121.749 119.914 -0.135 0.000 2.604 123 V HA 0.269 4.296 4.120 -0.155 0.000 0.305 123 V C -0.455 175.537 176.094 -0.170 0.000 1.043 123 V CA -1.035 61.183 62.300 -0.137 0.000 0.888 123 V CB 1.866 33.578 31.823 -0.185 0.000 0.995 123 V HN 0.753 nan 8.190 nan 0.000 0.429 124 N N 3.160 121.792 118.700 -0.114 0.000 2.476 124 N HA 0.501 5.149 4.740 -0.155 0.000 0.257 124 N C -1.198 174.246 175.510 -0.111 0.000 0.970 124 N CA -0.306 52.684 53.050 -0.101 0.000 0.938 124 N CB 1.625 40.075 38.487 -0.062 0.000 1.144 124 N HN 0.404 nan 8.380 nan 0.000 0.500 125 V N 3.005 122.834 119.914 -0.141 0.000 2.370 125 V HA 0.437 4.465 4.120 -0.155 0.000 0.279 125 V C 0.024 176.119 176.094 0.002 0.000 1.029 125 V CA -0.554 61.662 62.300 -0.140 0.000 0.870 125 V CB 1.173 32.771 31.823 -0.375 0.000 0.984 125 V HN 0.689 nan 8.190 nan 0.000 0.451 126 T N 4.589 119.125 114.554 -0.030 0.000 2.779 126 T HA 0.529 4.786 4.350 -0.155 0.000 0.280 126 T C -0.173 174.492 174.700 -0.059 0.000 0.987 126 T CA -0.420 61.651 62.100 -0.048 0.000 0.966 126 T CB 1.592 70.423 68.868 -0.062 0.000 0.933 126 T HN 0.699 nan 8.240 nan 0.000 0.442 127 V N 1.355 121.195 119.914 -0.123 0.000 2.539 127 V HA 0.583 4.611 4.120 -0.155 0.000 0.292 127 V C 0.191 176.200 176.094 -0.141 0.000 1.045 127 V CA -1.059 61.134 62.300 -0.178 0.000 0.945 127 V CB 1.346 32.896 31.823 -0.455 0.000 0.993 127 V HN 0.923 nan 8.190 nan 0.000 0.464 128 E N 2.810 122.968 120.200 -0.071 0.000 2.415 128 E HA 0.029 4.286 4.350 -0.155 0.000 0.263 128 E C -0.504 176.100 176.600 0.006 0.000 0.995 128 E CA -0.083 56.304 56.400 -0.021 0.000 0.915 128 E CB 0.601 30.306 29.700 0.009 0.000 0.951 128 E HN 0.895 nan 8.360 nan 0.000 0.449 129 D N 4.152 124.570 120.400 0.029 0.000 2.316 129 D HA 0.046 4.593 4.640 -0.155 0.000 0.245 129 D C -0.815 175.537 176.300 0.088 0.000 1.171 129 D CA -0.203 53.842 54.000 0.076 0.000 0.856 129 D CB 0.627 41.468 40.800 0.069 0.000 1.090 129 D HN 0.329 nan 8.370 nan 0.000 0.476 130 E N 2.694 122.968 120.200 0.123 0.000 2.289 130 E HA 0.106 4.363 4.350 -0.155 0.000 0.278 130 E C 0.356 177.024 176.600 0.115 0.000 1.032 130 E CA -0.300 56.168 56.400 0.114 0.000 0.854 130 E CB 1.408 31.190 29.700 0.137 0.000 1.046 130 E HN 0.368 nan 8.360 nan 0.000 0.409 131 R N 1.798 122.348 120.500 0.083 0.000 2.438 131 R HA 0.142 4.390 4.340 -0.155 0.000 0.287 131 R C 0.189 176.524 176.300 0.058 0.000 1.077 131 R CA 0.079 56.222 56.100 0.071 0.000 1.034 131 R CB 0.585 30.908 30.300 0.039 0.000 0.993 131 R HN 0.644 nan 8.270 nan 0.000 0.459 132 T N 0.115 114.709 114.554 0.067 0.000 2.919 132 T HA 0.321 4.578 4.350 -0.155 0.000 0.282 132 T C 1.009 175.689 174.700 -0.033 0.000 1.020 132 T CA -0.913 61.222 62.100 0.059 0.000 0.994 132 T CB 0.958 69.893 68.868 0.111 0.000 1.180 132 T HN 0.555 nan 8.240 nan 0.000 0.566 133 L N 0.737 121.945 121.223 -0.026 0.000 2.607 133 L HA 0.300 4.547 4.340 -0.155 0.000 0.228 133 L C 0.291 177.232 176.870 0.119 0.000 1.123 133 L CA -0.301 54.505 54.840 -0.056 0.000 0.890 133 L CB 0.329 42.353 42.059 -0.057 0.000 1.103 133 L HN 0.443 nan 8.230 nan 0.000 0.468 134 V N 1.188 121.124 119.914 0.036 0.000 2.529 134 V HA 0.037 4.064 4.120 -0.155 0.000 0.292 134 V C 0.502 176.658 176.094 0.103 0.000 1.028 134 V CA 0.166 62.445 62.300 -0.035 0.000 1.074 134 V CB 0.836 32.507 31.823 -0.253 0.000 0.958 134 V HN 0.294 nan 8.190 nan 0.000 0.481 135 R N 4.308 124.852 120.500 0.073 0.000 2.589 135 R HA 0.631 4.879 4.340 -0.155 0.000 0.293 135 R C -0.454 175.817 176.300 -0.048 0.000 0.963 135 R CA -0.794 55.321 56.100 0.025 0.000 0.905 135 R CB 1.226 31.537 30.300 0.019 0.000 1.144 135 R HN 0.671 nan 8.270 nan 0.000 0.459 136 R N 3.726 124.176 120.500 -0.084 0.000 2.515 136 R HA 0.200 4.447 4.340 -0.155 0.000 0.291 136 R C -0.482 175.763 176.300 -0.092 0.000 1.046 136 R CA -0.370 55.685 56.100 -0.076 0.000 0.914 136 R CB 0.745 31.007 30.300 -0.064 0.000 1.191 136 R HN 0.941 nan 8.270 nan 0.000 0.435 137 N N 2.209 120.860 118.700 -0.082 0.000 1.742 137 N HA -0.322 4.325 4.740 -0.155 0.000 0.162 137 N C -0.185 175.256 175.510 -0.115 0.000 0.678 137 N CA 1.456 54.457 53.050 -0.081 0.000 1.210 137 N CB -0.860 37.586 38.487 -0.068 0.000 1.358 137 N HN 0.642 nan 8.380 nan 0.000 0.440 138 N N 1.093 119.718 118.700 -0.126 0.000 2.541 138 N HA 0.344 4.991 4.740 -0.155 0.000 0.297 138 N C -1.355 174.019 175.510 -0.227 0.000 1.503 138 N CA 0.243 53.192 53.050 -0.169 0.000 0.919 138 N CB 0.707 39.123 38.487 -0.117 0.000 1.305 138 N HN 0.483 nan 8.380 nan 0.000 0.501 139 T N -1.038 113.355 114.554 -0.269 0.000 2.868 139 T HA 0.501 4.758 4.350 -0.155 0.000 0.306 139 T C -1.663 172.842 174.700 -0.325 0.000 1.224 139 T CA -0.393 61.542 62.100 -0.275 0.000 1.012 139 T CB 0.378 69.180 68.868 -0.110 0.000 1.221 139 T HN -0.143 nan 8.240 nan 0.000 0.499 140 F N 2.870 122.813 119.950 -0.011 0.000 2.410 140 F HA 0.542 4.976 4.527 -0.156 0.000 0.349 140 F C 0.604 176.393 175.800 -0.018 0.000 1.117 140 F CA -1.108 56.883 58.000 -0.015 0.000 1.104 140 F CB 0.874 39.874 39.000 0.000 0.000 1.122 140 F HN 0.350 nan 8.300 nan 0.000 0.483 141 L N 2.664 123.975 121.223 0.147 0.000 2.436 141 L HA 0.336 4.583 4.340 -0.155 0.000 0.265 141 L C 0.664 177.585 176.870 0.085 0.000 1.168 141 L CA -0.418 54.460 54.840 0.064 0.000 0.815 141 L CB 0.960 43.008 42.059 -0.019 0.000 1.109 141 L HN 0.722 nan 8.230 nan 0.000 0.462 142 S N 0.812 116.559 115.700 0.079 0.000 2.745 142 S HA 0.269 4.647 4.470 -0.155 0.000 0.292 142 S C 0.747 175.426 174.600 0.132 0.000 1.133 142 S CA -0.778 57.487 58.200 0.107 0.000 0.998 142 S CB 1.436 64.698 63.200 0.104 0.000 1.087 142 S HN 0.473 nan 8.310 nan 0.000 0.551 143 L N 1.007 122.349 121.223 0.199 0.000 2.013 143 L HA -0.025 4.222 4.340 -0.155 0.000 0.212 143 L C 2.851 179.915 176.870 0.324 0.000 1.073 143 L CA 2.115 57.143 54.840 0.313 0.000 0.753 143 L CB -1.228 41.025 42.059 0.323 0.000 0.890 143 L HN 0.954 nan 8.230 nan 0.000 0.432 144 R N -0.361 120.284 120.500 0.242 0.000 2.073 144 R HA -0.164 4.083 4.340 -0.155 0.000 0.234 144 R C 1.935 178.327 176.300 0.154 0.000 1.134 144 R CA 1.819 58.044 56.100 0.208 0.000 0.952 144 R CB -0.483 29.916 30.300 0.165 0.000 0.850 144 R HN 0.375 nan 8.270 nan 0.000 0.433 145 D N -0.370 120.092 120.400 0.103 0.000 2.182 145 D HA -0.136 4.411 4.640 -0.155 0.000 0.201 145 D C 1.810 178.123 176.300 0.020 0.000 0.986 145 D CA 1.456 55.487 54.000 0.052 0.000 0.847 145 D CB 0.009 40.826 40.800 0.028 0.000 0.942 145 D HN 0.188 nan 8.370 nan 0.000 0.467 146 V N 0.023 119.932 119.914 -0.008 0.000 2.331 146 V HA -0.137 3.890 4.120 -0.155 0.000 0.242 146 V C 1.994 178.042 176.094 -0.076 0.000 1.034 146 V CA 1.119 63.326 62.300 -0.155 0.000 1.027 146 V CB -0.538 31.032 31.823 -0.421 0.000 0.667 146 V HN 0.031 nan 8.190 nan 0.000 0.457 147 F N 0.711 120.769 119.950 0.181 0.000 2.512 147 F HA 0.392 4.827 4.527 -0.155 0.000 0.296 147 F C 1.947 177.828 175.800 0.135 0.000 1.110 147 F CA 0.669 58.781 58.000 0.188 0.000 1.446 147 F CB -0.948 38.084 39.000 0.054 0.000 1.092 147 F HN 0.289 nan 8.300 nan 0.000 0.554 148 G N 1.652 110.600 108.800 0.247 0.000 2.651 148 G HA2 -0.473 3.394 3.960 -0.155 0.000 0.315 148 G HA3 -0.473 3.394 3.960 -0.155 0.000 0.315 148 G C 1.296 176.274 174.900 0.130 0.000 1.258 148 G CA 0.860 46.049 45.100 0.150 0.000 1.002 148 G HN 0.472 nan 8.290 nan 0.000 0.551 149 K N 0.477 120.936 120.400 0.099 0.000 2.439 149 K HA 0.113 4.340 4.320 -0.155 0.000 0.197 149 K C 1.412 178.048 176.600 0.059 0.000 1.041 149 K CA 1.771 58.096 56.287 0.063 0.000 0.970 149 K CB 0.031 32.559 32.500 0.046 0.000 0.773 149 K HN 0.332 nan 8.250 nan 0.000 0.479 150 D N 0.975 121.441 120.400 0.110 0.000 2.269 150 D HA -0.004 4.543 4.640 -0.155 0.000 0.208 150 D C 0.391 176.656 176.300 -0.059 0.000 0.963 150 D CA 0.504 54.545 54.000 0.067 0.000 0.864 150 D CB 0.176 41.081 40.800 0.175 0.000 0.936 150 D HN 0.203 nan 8.370 nan 0.000 0.505 151 L N 1.108 122.294 121.223 -0.061 0.000 2.326 151 L HA 0.397 4.644 4.340 -0.155 0.000 0.278 151 L C -0.507 176.231 176.870 -0.220 0.000 1.092 151 L CA -0.189 54.518 54.840 -0.221 0.000 0.810 151 L CB 1.014 42.976 42.059 -0.162 0.000 1.153 151 L HN -0.180 nan 8.230 nan 0.000 0.439 152 I N 3.077 123.445 120.570 -0.336 0.000 2.827 152 I HA 0.303 4.380 4.170 -0.155 0.000 0.298 152 I C -1.469 174.429 176.117 -0.365 0.000 1.235 152 I CA -0.584 60.570 61.300 -0.243 0.000 1.021 152 I CB 2.662 40.595 38.000 -0.112 0.000 1.259 152 I HN 0.386 nan 8.210 nan 0.000 0.427 153 Y N 2.137 122.460 120.300 0.038 0.000 2.446 153 Y HA 0.579 5.036 4.550 -0.155 0.000 0.338 153 Y C 0.079 176.183 175.900 0.340 0.000 1.055 153 Y CA -0.605 57.607 58.100 0.188 0.000 1.101 153 Y CB 2.332 40.933 38.460 0.234 0.000 1.221 153 Y HN 0.301 nan 8.280 nan 0.000 0.460 154 T N 4.136 118.980 114.554 0.483 0.000 2.824 154 T HA 0.453 4.711 4.350 -0.155 0.000 0.282 154 T C -0.986 173.701 174.700 -0.023 0.000 0.993 154 T CA -0.650 61.578 62.100 0.212 0.000 0.967 154 T CB 0.776 69.667 68.868 0.039 0.000 0.960 154 T HN 0.389 nan 8.240 nan 0.000 0.441 155 L N 3.511 124.483 121.223 -0.419 0.000 2.322 155 L HA 0.600 4.847 4.340 -0.155 0.000 0.279 155 L C -1.399 175.278 176.870 -0.322 0.000 1.036 155 L CA -0.872 53.609 54.840 -0.599 0.000 0.807 155 L CB 1.100 42.431 42.059 -1.213 0.000 1.226 155 L HN 0.691 nan 8.230 nan 0.000 0.433 156 Y N 3.669 124.069 120.300 0.167 0.000 2.350 156 Y HA 0.469 4.926 4.550 -0.155 0.000 0.338 156 Y C -0.659 175.453 175.900 0.355 0.000 0.961 156 Y CA -0.600 57.692 58.100 0.320 0.000 1.100 156 Y CB 1.646 40.358 38.460 0.421 0.000 1.179 156 Y HN 0.404 nan 8.280 nan 0.000 0.454 157 Y N 0.402 120.855 120.300 0.254 0.000 2.544 157 Y HA 0.786 5.243 4.550 -0.155 0.000 0.342 157 Y C -1.783 174.222 175.900 0.176 0.000 1.062 157 Y CA -2.423 55.637 58.100 -0.067 0.000 1.023 157 Y CB 0.958 39.491 38.460 0.122 0.000 1.308 157 Y HN 0.600 nan 8.280 nan 0.000 0.457 158 W N 0.918 122.315 121.300 0.161 0.000 3.137 158 W HA 0.764 5.331 4.660 -0.155 0.000 0.324 158 W C -1.651 174.797 176.519 -0.118 0.000 1.253 158 W CA -1.671 55.671 57.345 -0.005 0.000 1.183 158 W CB 1.192 30.616 29.460 -0.060 0.000 1.424 158 W HN 0.641 nan 8.180 nan 0.000 0.566 159 K N 0.873 121.174 120.400 -0.166 0.000 2.350 159 K HA 0.250 4.478 4.320 -0.155 0.000 0.279 159 K C 1.089 177.625 176.600 -0.108 0.000 1.027 159 K CA 0.339 56.340 56.287 -0.476 0.000 0.969 159 K CB 1.027 33.303 32.500 -0.374 0.000 0.954 159 K HN 0.565 nan 8.250 nan 0.000 0.474 160 S N 0.819 116.408 115.700 -0.184 0.000 2.441 160 S HA -0.221 4.156 4.470 -0.155 0.000 0.242 160 S C 1.541 176.153 174.600 0.020 0.000 1.018 160 S CA 1.609 59.795 58.200 -0.023 0.000 0.988 160 S CB -0.356 62.792 63.200 -0.087 0.000 0.778 160 S HN 0.817 nan 8.310 nan 0.000 0.498 161 S N 1.198 116.878 115.700 -0.032 0.000 2.311 161 S HA 0.132 4.509 4.470 -0.155 0.000 0.209 161 S C 1.121 175.716 174.600 -0.009 0.000 1.029 161 S CA 0.643 58.827 58.200 -0.027 0.000 0.968 161 S CB -0.301 62.869 63.200 -0.050 0.000 0.946 161 S HN 0.609 nan 8.310 nan 0.000 0.450 162 S N -0.592 115.103 115.700 -0.008 0.000 3.211 162 S HA 0.615 4.992 4.470 -0.155 0.000 0.320 162 S C 0.652 175.244 174.600 -0.014 0.000 1.225 162 S CA 0.385 58.574 58.200 -0.018 0.000 1.044 162 S CB 0.458 63.640 63.200 -0.031 0.000 1.410 162 S HN 1.751 nan 8.310 nan 0.000 0.640 163 S N 0.618 116.298 115.700 -0.034 0.000 4.157 163 S HA -0.048 4.329 4.470 -0.155 0.000 0.539 163 S C 0.989 175.562 174.600 -0.046 0.000 1.854 163 S CA 1.290 59.469 58.200 -0.034 0.000 4.235 163 S CB -2.319 60.870 63.200 -0.018 0.000 0.383 163 S HN 2.471 nan 8.310 nan 0.000 0.457 164 G N 1.426 110.216 108.800 -0.017 0.000 2.788 164 G HA2 0.668 4.535 3.960 -0.155 0.000 0.293 164 G HA3 0.668 4.535 3.960 -0.155 0.000 0.293 164 G C -1.365 173.562 174.900 0.046 0.000 1.305 164 G CA -0.986 44.105 45.100 -0.016 0.000 1.005 164 G HN 0.776 nan 8.290 nan 0.000 0.496 165 K N 0.608 121.049 120.400 0.069 0.000 2.159 165 K HA 0.386 4.613 4.320 -0.155 0.000 0.266 165 K C -0.310 176.335 176.600 0.076 0.000 0.975 165 K CA -0.498 55.922 56.287 0.220 0.000 0.865 165 K CB 2.256 34.958 32.500 0.337 0.000 1.087 165 K HN 0.301 nan 8.250 nan 0.000 0.446 166 K N 0.918 121.215 120.400 -0.172 0.000 2.106 166 K HA 0.302 4.529 4.320 -0.155 0.000 0.246 166 K C 0.175 176.599 176.600 -0.293 0.000 0.987 166 K CA -0.635 55.449 56.287 -0.338 0.000 0.904 166 K CB 1.515 33.628 32.500 -0.645 0.000 1.071 166 K HN 0.706 nan 8.250 nan 0.000 0.453 167 T N -2.280 112.211 114.554 -0.105 0.000 2.926 167 T HA 0.820 5.077 4.350 -0.155 0.000 0.289 167 T C -1.147 173.620 174.700 0.112 0.000 1.054 167 T CA -0.858 61.196 62.100 -0.077 0.000 1.015 167 T CB 1.870 70.611 68.868 -0.210 0.000 1.167 167 T HN 0.647 nan 8.240 nan 0.000 0.526 168 A N 1.371 124.217 122.820 0.044 0.000 2.589 168 A HA 0.759 4.986 4.320 -0.155 0.000 0.296 168 A C -1.258 176.490 177.584 0.273 0.000 1.062 168 A CA -1.032 51.094 52.037 0.148 0.000 0.686 168 A CB 1.430 20.508 19.000 0.131 0.000 1.282 168 A HN 0.889 nan 8.150 nan 0.000 0.404 169 K N 0.181 120.767 120.400 0.311 0.000 2.385 169 K HA 0.825 5.052 4.320 -0.155 0.000 0.248 169 K C -0.966 175.710 176.600 0.127 0.000 0.955 169 K CA -0.626 55.842 56.287 0.301 0.000 0.816 169 K CB 2.463 35.040 32.500 0.128 0.000 1.250 169 K HN 0.736 nan 8.250 nan 0.000 0.434 170 T N -0.619 113.895 114.554 -0.067 0.000 2.894 170 T HA 0.245 4.502 4.350 -0.155 0.000 0.309 170 T C -0.910 173.711 174.700 -0.132 0.000 1.208 170 T CA -0.844 61.104 62.100 -0.253 0.000 1.016 170 T CB 0.855 69.295 68.868 -0.714 0.000 1.192 170 T HN 0.821 nan 8.240 nan 0.000 0.491 171 N N 1.274 119.915 118.700 -0.098 0.000 2.273 171 N HA 0.228 4.875 4.740 -0.155 0.000 0.231 171 N C 0.375 175.868 175.510 -0.027 0.000 1.134 171 N CA -0.604 52.419 53.050 -0.046 0.000 0.856 171 N CB 0.536 39.006 38.487 -0.029 0.000 1.068 171 N HN 0.653 nan 8.380 nan 0.000 0.510 172 T N -2.780 111.737 114.554 -0.061 0.000 2.645 172 T HA 0.317 4.574 4.350 -0.155 0.000 0.273 172 T C -0.077 174.596 174.700 -0.045 0.000 0.960 172 T CA -0.679 61.395 62.100 -0.043 0.000 1.051 172 T CB 0.993 69.809 68.868 -0.086 0.000 1.366 172 T HN -0.142 nan 8.240 nan 0.000 0.536 173 N N 1.232 119.888 118.700 -0.073 0.000 2.295 173 N HA 0.266 4.914 4.740 -0.155 0.000 0.221 173 N C -0.521 174.856 175.510 -0.222 0.000 1.129 173 N CA -0.356 52.610 53.050 -0.141 0.000 0.836 173 N CB 0.010 38.450 38.487 -0.078 0.000 1.040 173 N HN 0.789 nan 8.380 nan 0.000 0.494 174 E N -1.063 118.961 120.200 -0.293 0.000 2.392 174 E HA 0.412 4.670 4.350 -0.155 0.000 0.279 174 E C -1.450 174.913 176.600 -0.394 0.000 0.964 174 E CA -0.824 55.428 56.400 -0.246 0.000 0.777 174 E CB 1.028 30.652 29.700 -0.125 0.000 1.249 174 E HN -0.197 nan 8.360 nan 0.000 0.449 175 F N 1.045 120.908 119.950 -0.145 0.000 2.546 175 F HA 0.593 5.027 4.527 -0.155 0.000 0.320 175 F C -0.779 174.906 175.800 -0.191 0.000 1.076 175 F CA -1.161 56.741 58.000 -0.163 0.000 0.928 175 F CB 1.985 40.851 39.000 -0.222 0.000 1.189 175 F HN 0.370 nan 8.300 nan 0.000 0.465 176 L N 4.985 126.217 121.223 0.014 0.000 2.406 176 L HA 0.662 4.910 4.340 -0.155 0.000 0.270 176 L C -0.829 175.984 176.870 -0.094 0.000 0.982 176 L CA -0.547 54.254 54.840 -0.064 0.000 0.843 176 L CB 1.078 43.105 42.059 -0.053 0.000 1.225 176 L HN 0.544 nan 8.230 nan 0.000 0.412 177 I N -0.471 119.989 120.570 -0.185 0.000 2.892 177 I HA 0.654 4.731 4.170 -0.155 0.000 0.306 177 I C -1.024 174.975 176.117 -0.197 0.000 1.078 177 I CA -0.830 60.330 61.300 -0.233 0.000 1.032 177 I CB 2.292 39.986 38.000 -0.510 0.000 1.229 177 I HN 0.406 nan 8.210 nan 0.000 0.435 178 D N 3.410 123.729 120.400 -0.134 0.000 2.313 178 D HA 0.446 4.994 4.640 -0.155 0.000 0.239 178 D C -0.205 176.041 176.300 -0.089 0.000 1.142 178 D CA -0.118 53.835 54.000 -0.078 0.000 0.847 178 D CB 1.782 42.574 40.800 -0.013 0.000 1.082 178 D HN 0.590 nan 8.370 nan 0.000 0.480 179 V N -0.052 119.794 119.914 -0.112 0.000 2.732 179 V HA 0.509 4.536 4.120 -0.155 0.000 0.310 179 V C -0.281 175.874 176.094 0.101 0.000 1.053 179 V CA -0.990 61.245 62.300 -0.109 0.000 0.957 179 V CB 1.908 33.560 31.823 -0.284 0.000 1.018 179 V HN 0.227 nan 8.190 nan 0.000 0.452 180 D N 3.199 123.768 120.400 0.282 0.000 2.358 180 D HA 0.222 4.769 4.640 -0.155 0.000 0.258 180 D C 0.252 176.661 176.300 0.181 0.000 1.223 180 D CA 0.136 54.258 54.000 0.203 0.000 0.886 180 D CB 0.598 41.514 40.800 0.195 0.000 1.120 180 D HN 0.444 nan 8.370 nan 0.000 0.482 181 K N 0.783 121.245 120.400 0.105 0.000 2.518 181 K HA 0.187 4.415 4.320 -0.155 0.000 0.276 181 K C 1.101 177.746 176.600 0.075 0.000 0.974 181 K CA 0.267 56.602 56.287 0.081 0.000 0.986 181 K CB 0.363 32.894 32.500 0.051 0.000 0.901 181 K HN 0.739 nan 8.250 nan 0.000 0.497 182 G N 2.350 111.192 108.800 0.069 0.000 2.314 182 G HA2 -0.247 3.621 3.960 -0.155 0.000 0.292 182 G HA3 -0.247 3.621 3.960 -0.155 0.000 0.292 182 G C -0.068 174.865 174.900 0.056 0.000 1.059 182 G CA 0.315 45.448 45.100 0.054 0.000 0.982 182 G HN 0.554 nan 8.290 nan 0.000 0.505 183 E N -0.894 119.360 120.200 0.091 0.000 2.393 183 E HA 0.398 4.656 4.350 -0.155 0.000 0.265 183 E C -0.670 175.963 176.600 0.055 0.000 0.941 183 E CA -1.108 55.331 56.400 0.064 0.000 0.801 183 E CB 1.084 30.826 29.700 0.070 0.000 1.313 183 E HN 0.122 nan 8.360 nan 0.000 0.435 184 N N 0.991 119.653 118.700 -0.063 0.000 2.476 184 N HA 0.304 4.951 4.740 -0.155 0.000 0.257 184 N C -1.518 173.833 175.510 -0.265 0.000 0.970 184 N CA -0.099 52.883 53.050 -0.113 0.000 0.938 184 N CB 0.492 38.914 38.487 -0.109 0.000 1.144 184 N HN 0.303 nan 8.380 nan 0.000 0.500 185 Y N 0.201 120.285 120.300 -0.360 0.000 2.524 185 Y HA 0.485 4.942 4.550 -0.155 0.000 0.344 185 Y C 0.032 175.298 175.900 -1.057 0.000 1.012 185 Y CA -0.596 57.153 58.100 -0.585 0.000 1.068 185 Y CB 1.615 39.785 38.460 -0.482 0.000 1.249 185 Y HN 0.327 nan 8.280 nan 0.000 0.468 186 c N 3.384 121.295 118.600 -1.148 0.000 2.507 186 c HA 0.747 5.224 4.570 -0.155 0.000 0.319 186 c C -1.072 171.969 174.090 -1.748 0.000 1.208 186 c CA -1.144 54.370 56.329 -1.358 0.000 1.619 186 c CB -0.220 41.834 42.510 -0.761 0.000 2.230 186 c HN 0.628 nan 8.230 nan 0.000 0.492 187 F N 1.106 120.677 119.950 -0.631 0.000 2.603 187 F HA 0.804 5.238 4.527 -0.155 0.000 0.317 187 F C 0.234 175.959 175.800 -0.124 0.000 1.066 187 F CA -0.625 57.115 58.000 -0.433 0.000 0.941 187 F CB 1.452 40.286 39.000 -0.275 0.000 1.291 187 F HN 0.549 nan 8.300 nan 0.000 0.472 188 S N 0.455 116.326 115.700 0.286 0.000 2.537 188 S HA 0.774 5.151 4.470 -0.155 0.000 0.270 188 S C -2.039 172.755 174.600 0.323 0.000 1.142 188 S CA -0.698 57.695 58.200 0.321 0.000 0.870 188 S CB 1.620 65.062 63.200 0.402 0.000 1.112 188 S HN 1.116 nan 8.310 nan 0.000 0.466 189 V N 2.063 122.134 119.914 0.261 0.000 2.864 189 V HA 0.820 4.847 4.120 -0.155 0.000 0.314 189 V C -1.312 174.976 176.094 0.323 0.000 1.073 189 V CA -0.385 62.075 62.300 0.268 0.000 0.956 189 V CB 1.849 33.781 31.823 0.181 0.000 1.023 189 V HN 1.157 nan 8.190 nan 0.000 0.435 190 Q N 4.064 124.093 119.800 0.381 0.000 2.271 190 Q HA 0.749 4.996 4.340 -0.155 0.000 0.268 190 Q C -0.911 175.259 176.000 0.285 0.000 1.021 190 Q CA -0.502 55.490 55.803 0.315 0.000 0.802 190 Q CB 2.021 30.952 28.738 0.323 0.000 1.282 190 Q HN 1.199 nan 8.270 nan 0.000 0.431 191 A N 2.676 125.600 122.820 0.173 0.000 2.322 191 A HA 0.704 4.931 4.320 -0.155 0.000 0.269 191 A C -0.753 176.746 177.584 -0.142 0.000 1.094 191 A CA -0.238 51.715 52.037 -0.139 0.000 0.807 191 A CB 0.981 19.855 19.000 -0.209 0.000 1.047 191 A HN 0.524 nan 8.150 nan 0.000 0.487 192 V N 2.016 121.787 119.914 -0.238 0.000 2.932 192 V HA 0.367 4.395 4.120 -0.155 0.000 0.307 192 V C -0.731 175.217 176.094 -0.243 0.000 1.147 192 V CA -0.217 61.979 62.300 -0.174 0.000 0.951 192 V CB 2.088 33.862 31.823 -0.081 0.000 1.031 192 V HN 0.752 nan 8.190 nan 0.000 0.426 193 I N 4.682 125.111 120.570 -0.236 0.000 2.668 193 I HA 0.258 4.335 4.170 -0.155 0.000 0.276 193 I C -1.818 174.211 176.117 -0.146 0.000 1.139 193 I CA -1.654 59.495 61.300 -0.252 0.000 1.133 193 I CB 1.954 39.718 38.000 -0.393 0.000 1.327 193 I HN 0.452 nan 8.210 nan 0.000 0.520 194 P HA -0.227 nan 4.420 nan 0.000 0.217 194 P C 1.583 178.859 177.300 -0.039 0.000 1.151 194 P CA 1.465 64.533 63.100 -0.053 0.000 0.849 194 P CB 0.151 31.828 31.700 -0.038 0.000 0.787 195 S N -1.992 113.688 115.700 -0.035 0.000 2.547 195 S HA -0.037 4.340 4.470 -0.155 0.000 0.235 195 S C 0.962 175.554 174.600 -0.013 0.000 0.980 195 S CA 0.336 58.530 58.200 -0.009 0.000 0.941 195 S CB -0.674 62.539 63.200 0.021 0.000 0.763 195 S HN 0.087 nan 8.310 nan 0.000 0.532 196 R N 1.486 121.960 120.500 -0.044 0.000 2.441 196 R HA 0.282 4.530 4.340 -0.155 0.000 0.284 196 R C 1.493 177.774 176.300 -0.031 0.000 1.070 196 R CA 0.521 56.593 56.100 -0.046 0.000 1.047 196 R CB 0.705 30.953 30.300 -0.087 0.000 1.016 196 R HN 0.480 nan 8.270 nan 0.000 0.477 197 T N -1.916 112.626 114.554 -0.020 0.000 3.051 197 T HA 0.122 4.379 4.350 -0.155 0.000 0.255 197 T C 0.714 175.405 174.700 -0.014 0.000 1.085 197 T CA 0.085 62.178 62.100 -0.012 0.000 1.109 197 T CB 0.410 69.276 68.868 -0.003 0.000 0.921 197 T HN 0.197 nan 8.240 nan 0.000 0.488 198 V N 1.557 121.458 119.914 -0.022 0.000 2.925 198 V HA 0.515 4.543 4.120 -0.155 0.000 0.311 198 V C -0.281 175.791 176.094 -0.037 0.000 1.104 198 V CA -1.120 61.168 62.300 -0.019 0.000 0.954 198 V CB 1.507 33.326 31.823 -0.007 0.000 1.022 198 V HN 0.340 nan 8.190 nan 0.000 0.427 199 N N 1.401 120.081 118.700 -0.032 0.000 2.735 199 N HA -0.180 4.467 4.740 -0.155 0.000 0.248 199 N C 1.174 176.635 175.510 -0.081 0.000 1.083 199 N CA 1.048 54.069 53.050 -0.048 0.000 0.703 199 N CB -0.635 37.821 38.487 -0.052 0.000 1.005 199 N HN 0.768 nan 8.380 nan 0.000 0.550 200 R N -0.276 120.182 120.500 -0.070 0.000 2.096 200 R HA -0.034 4.214 4.340 -0.155 0.000 0.235 200 R C 0.343 176.582 176.300 -0.102 0.000 1.127 200 R CA 1.219 57.265 56.100 -0.089 0.000 0.968 200 R CB 0.015 30.280 30.300 -0.058 0.000 0.861 200 R HN 0.345 nan 8.270 nan 0.000 0.440 201 K N 0.137 120.496 120.400 -0.067 0.000 2.352 201 K HA 0.335 4.562 4.320 -0.155 0.000 0.240 201 K C -0.276 176.300 176.600 -0.040 0.000 1.017 201 K CA -0.616 55.641 56.287 -0.050 0.000 0.851 201 K CB 2.028 34.525 32.500 -0.006 0.000 1.261 201 K HN -0.033 nan 8.250 nan 0.000 0.451 202 S N -0.771 114.921 115.700 -0.014 0.000 2.786 202 S HA 0.327 4.705 4.470 -0.155 0.000 0.307 202 S C -0.016 174.604 174.600 0.034 0.000 1.121 202 S CA -0.582 57.622 58.200 0.007 0.000 0.975 202 S CB 1.587 64.802 63.200 0.025 0.000 1.220 202 S HN 0.537 nan 8.310 nan 0.000 0.550 203 T N 0.495 115.073 114.554 0.041 0.000 2.899 203 T HA 0.312 4.570 4.350 -0.155 0.000 0.284 203 T C -0.658 174.086 174.700 0.075 0.000 1.004 203 T CA -0.539 61.587 62.100 0.043 0.000 1.043 203 T CB -0.102 68.786 68.868 0.033 0.000 1.013 203 T HN 0.618 nan 8.240 nan 0.000 0.518 204 D N 2.411 122.851 120.400 0.068 0.000 2.399 204 D HA 0.181 4.729 4.640 -0.155 0.000 0.241 204 D C 0.624 176.992 176.300 0.114 0.000 1.133 204 D CA 0.129 54.192 54.000 0.105 0.000 0.890 204 D CB 0.926 41.764 40.800 0.064 0.000 1.201 204 D HN 0.658 nan 8.370 nan 0.000 0.432 205 S N 1.351 117.141 115.700 0.150 0.000 2.608 205 S HA 0.395 4.773 4.470 -0.155 0.000 0.261 205 S C -2.473 172.205 174.600 0.131 0.000 1.314 205 S CA -1.127 57.153 58.200 0.134 0.000 0.992 205 S CB 0.700 63.988 63.200 0.147 0.000 0.935 205 S HN 0.115 nan 8.310 nan 0.000 0.564 206 P HA 0.214 nan 4.420 nan 0.000 0.270 206 P C -0.329 177.061 177.300 0.150 0.000 1.223 206 P CA -0.618 62.550 63.100 0.114 0.000 0.785 206 P CB 0.292 32.050 31.700 0.097 0.000 0.923 207 V N -0.911 119.100 119.914 0.162 0.000 2.686 207 V HA 0.527 4.554 4.120 -0.155 0.000 0.295 207 V C -0.142 176.034 176.094 0.137 0.000 1.057 207 V CA -0.357 62.057 62.300 0.191 0.000 1.012 207 V CB 1.178 33.176 31.823 0.292 0.000 1.006 207 V HN 0.343 nan 8.190 nan 0.000 0.477 208 E N 2.944 123.211 120.200 0.112 0.000 2.238 208 E HA 0.726 4.983 4.350 -0.155 0.000 0.267 208 E C -1.292 175.208 176.600 -0.165 0.000 0.887 208 E CA -0.230 56.242 56.400 0.122 0.000 0.769 208 E CB 1.871 31.790 29.700 0.366 0.000 1.187 208 E HN 1.083 nan 8.360 nan 0.000 0.416 209 c N 3.984 122.476 118.600 -0.180 0.000 2.779 209 c HA 0.365 4.842 4.570 -0.155 0.000 0.314 209 c C 1.768 175.607 174.090 -0.418 0.000 1.231 209 c CA -0.710 55.370 56.329 -0.414 0.000 1.652 209 c CB 1.186 43.560 42.510 -0.227 0.000 2.198 209 c HN 0.892 nan 8.230 nan 0.000 0.483 210 M N 1.746 121.056 119.600 -0.484 0.000 2.163 210 M HA -0.093 4.295 4.480 -0.155 0.000 0.258 210 M C 1.507 177.808 176.300 0.002 0.000 1.071 210 M CA 2.004 57.143 55.300 -0.269 0.000 1.093 210 M CB -1.397 31.114 32.600 -0.148 0.000 1.285 210 M HN 0.979 nan 8.290 nan 0.000 0.420 211 G N 1.170 109.965 108.800 -0.008 0.000 3.209 211 G HA2 0.233 4.100 3.960 -0.155 0.000 0.274 211 G HA3 0.233 4.100 3.960 -0.155 0.000 0.274 211 G C -0.166 174.769 174.900 0.058 0.000 0.850 211 G CA -0.182 44.944 45.100 0.043 0.000 1.907 211 G HN 0.354 nan 8.290 nan 0.000 0.591 212 Q N 0.798 120.670 119.800 0.119 0.000 2.664 212 Q HA 0.386 4.634 4.340 -0.155 0.000 0.223 212 Q C 0.070 176.121 176.000 0.086 0.000 1.298 212 Q CA 0.046 55.919 55.803 0.117 0.000 0.965 212 Q CB 0.266 29.122 28.738 0.197 0.000 1.510 212 Q HN 0.661 nan 8.270 nan 0.000 0.567 213 E N 0.000 120.235 120.200 0.058 0.000 2.725 213 E HA 0.000 4.257 4.350 -0.155 0.000 0.291 213 E CA 0.000 56.426 56.400 0.044 0.000 0.976 213 E CB 0.000 29.725 29.700 0.042 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440