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 2zgu_1_B DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALNLXXXX XXXXNTTLNL DATA SEQUENCE FAENGAYLLH IAFRLQENVI IFNSRQPDGP WLVEQRVSDV ANQFAGIDGK DATA SEQUENCE AMVTVFDHGD KYQVVINEKT VIQYTKQISG LTSSLSYNAT EETSGFSTVV DATA SEQUENCE EAVTYTGLA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.324 176.300 0.040 0.000 1.140 0 M CA 0.000 55.319 55.300 0.032 0.000 0.988 0 M CB 0.000 32.615 32.600 0.026 0.000 1.302 1 Q N 1.248 121.076 119.800 0.047 0.000 2.286 1 Q HA 0.535 4.409 4.340 -0.776 0.000 0.290 1 Q C -0.004 176.029 176.000 0.056 0.000 1.049 1 Q CA 1.225 57.067 55.803 0.065 0.000 0.923 1 Q CB 0.638 29.420 28.738 0.074 0.000 1.183 1 Q HN 0.737 nan 8.270 nan 0.000 0.383 2 G N -0.006 108.828 108.800 0.057 0.000 2.695 2 G HA2 0.651 4.145 3.960 -0.776 0.000 0.290 2 G HA3 0.651 4.145 3.960 -0.776 0.000 0.290 2 G C -1.601 173.285 174.900 -0.024 0.000 1.410 2 G CA -0.670 44.442 45.100 0.020 0.000 0.844 2 G HN 0.416 nan 8.290 nan 0.000 0.478 3 V N 1.218 121.078 119.914 -0.090 0.000 2.540 3 V HA 0.546 4.200 4.120 -0.776 0.000 0.302 3 V C -0.796 175.176 176.094 -0.203 0.000 1.035 3 V CA -1.021 61.141 62.300 -0.230 0.000 0.873 3 V CB 1.782 33.468 31.823 -0.227 0.000 0.992 3 V HN 0.680 nan 8.190 nan 0.000 0.428 4 N N 4.259 122.819 118.700 -0.233 0.000 2.295 4 N HA 0.616 4.891 4.740 -0.776 0.000 0.293 4 N C -1.284 174.014 175.510 -0.353 0.000 1.040 4 N CA -0.410 52.482 53.050 -0.264 0.000 0.840 4 N CB 2.904 41.324 38.487 -0.110 0.000 1.468 4 N HN 0.506 nan 8.380 nan 0.000 0.478 5 I N 2.486 122.754 120.570 -0.503 0.000 2.412 5 I HA 0.415 4.119 4.170 -0.776 0.000 0.296 5 I C -0.935 174.811 176.117 -0.618 0.000 0.987 5 I CA -0.553 60.518 61.300 -0.382 0.000 1.180 5 I CB 0.780 38.640 38.000 -0.233 0.000 1.340 5 I HN 0.378 nan 8.210 nan 0.000 0.455 6 Y N 3.225 123.514 120.300 -0.019 0.000 2.581 6 Y HA 0.451 4.532 4.550 -0.783 0.000 0.345 6 Y C -0.665 175.257 175.900 0.038 0.000 1.036 6 Y CA -1.075 57.032 58.100 0.012 0.000 1.042 6 Y CB 1.782 40.256 38.460 0.024 0.000 1.289 6 Y HN 0.442 nan 8.280 nan 0.000 0.471 7 N N 1.528 120.358 118.700 0.217 0.000 2.410 7 N HA 0.647 4.921 4.740 -0.776 0.000 0.287 7 N C -1.797 173.827 175.510 0.190 0.000 1.044 7 N CA -0.445 52.703 53.050 0.162 0.000 0.881 7 N CB 1.765 40.312 38.487 0.100 0.000 1.405 7 N HN 0.414 nan 8.380 nan 0.000 0.490 8 I N 1.354 122.053 120.570 0.215 0.000 2.411 8 I HA 0.333 4.037 4.170 -0.776 0.000 0.284 8 I C -0.184 176.118 176.117 0.309 0.000 1.012 8 I CA -0.812 60.638 61.300 0.251 0.000 1.119 8 I CB 1.440 39.626 38.000 0.309 0.000 1.261 8 I HN 0.454 nan 8.210 nan 0.000 0.448 9 S N 4.357 120.192 115.700 0.226 0.000 2.562 9 S HA 0.716 4.720 4.470 -0.776 0.000 0.275 9 S C 0.426 175.113 174.600 0.144 0.000 1.281 9 S CA -0.890 57.439 58.200 0.215 0.000 1.045 9 S CB 1.700 64.974 63.200 0.123 0.000 0.962 9 S HN 0.748 nan 8.310 nan 0.000 0.503 10 A N 1.722 124.571 122.820 0.048 0.000 2.603 10 A HA 0.428 4.282 4.320 -0.776 0.000 0.235 10 A C 1.571 179.045 177.584 -0.184 0.000 1.035 10 A CA 0.349 52.173 52.037 -0.355 0.000 0.755 10 A CB -1.440 17.366 19.000 -0.323 0.000 0.954 10 A HN 2.515 nan 8.150 nan 0.000 0.511 11 G N 1.207 109.878 108.800 -0.216 0.000 2.159 11 G HA2 -0.045 3.449 3.960 -0.776 0.000 0.256 11 G HA3 -0.045 3.449 3.960 -0.776 0.000 0.256 11 G C 0.509 175.389 174.900 -0.034 0.000 0.977 11 G CA 1.137 46.181 45.100 -0.093 0.000 0.652 11 G HN 2.601 nan 8.290 nan 0.000 0.531 12 T N -2.357 112.190 114.554 -0.012 0.000 2.864 12 T HA 0.880 4.764 4.350 -0.776 0.000 0.289 12 T C -0.061 174.669 174.700 0.050 0.000 1.082 12 T CA 0.628 62.740 62.100 0.020 0.000 1.009 12 T CB 2.282 71.172 68.868 0.036 0.000 1.234 12 T HN 1.691 nan 8.240 nan 0.000 0.526 13 S N -0.489 115.228 115.700 0.027 0.000 2.697 13 S HA 0.860 4.864 4.470 -0.776 0.000 0.289 13 S C -1.342 173.268 174.600 0.016 0.000 1.149 13 S CA -0.745 57.472 58.200 0.027 0.000 0.850 13 S CB 1.497 64.652 63.200 -0.075 0.000 1.151 13 S HN 1.002 nan 8.310 nan 0.000 0.491 14 V N 1.125 121.037 119.914 -0.003 0.000 2.888 14 V HA 0.498 4.153 4.120 -0.776 0.000 0.309 14 V C -1.482 174.554 176.094 -0.098 0.000 1.114 14 V CA -0.832 61.448 62.300 -0.033 0.000 0.940 14 V CB 2.122 33.926 31.823 -0.032 0.000 1.021 14 V HN 0.950 nan 8.190 nan 0.000 0.426 15 D N 2.873 123.235 120.400 -0.064 0.000 2.225 15 D HA 0.490 4.664 4.640 -0.776 0.000 0.248 15 D C -0.158 176.097 176.300 -0.075 0.000 1.096 15 D CA -0.065 53.899 54.000 -0.060 0.000 0.863 15 D CB 1.439 42.229 40.800 -0.017 0.000 1.156 15 D HN 0.354 nan 8.370 nan 0.000 0.450 16 L N 2.009 123.170 121.223 -0.105 0.000 2.367 16 L HA 0.223 4.097 4.340 -0.776 0.000 0.275 16 L C 1.554 178.480 176.870 0.094 0.000 1.129 16 L CA -0.493 54.303 54.840 -0.074 0.000 0.839 16 L CB 0.991 43.002 42.059 -0.081 0.000 1.133 16 L HN 0.477 nan 8.230 nan 0.000 0.453 17 A N 3.588 126.552 122.820 0.240 0.000 1.930 17 A HA 0.165 4.020 4.320 -0.776 0.000 0.217 17 A C 1.090 178.735 177.584 0.103 0.000 1.175 17 A CA 1.353 53.483 52.037 0.155 0.000 0.627 17 A CB -0.083 19.003 19.000 0.143 0.000 0.815 17 A HN 0.739 nan 8.150 nan 0.000 0.443 18 A N 0.695 123.586 122.820 0.119 0.000 2.340 18 A HA 0.620 4.474 4.320 -0.776 0.000 0.297 18 A C -2.785 174.840 177.584 0.069 0.000 1.195 18 A CA -1.794 50.289 52.037 0.078 0.000 0.769 18 A CB 0.665 19.706 19.000 0.067 0.000 1.163 18 A HN 0.193 nan 8.150 nan 0.000 0.472 19 P HA 0.101 nan 4.420 nan 0.000 0.267 19 P C -0.309 177.026 177.300 0.058 0.000 1.200 19 P CA 0.200 63.330 63.100 0.051 0.000 0.772 19 P CB 0.853 32.583 31.700 0.050 0.000 0.855 20 V N 3.046 122.998 119.914 0.063 0.000 2.364 20 V HA 0.316 3.970 4.120 -0.776 0.000 0.272 20 V C 0.953 177.103 176.094 0.093 0.000 1.036 20 V CA 0.404 62.750 62.300 0.077 0.000 0.880 20 V CB 0.796 32.665 31.823 0.077 0.000 0.991 20 V HN 0.749 nan 8.190 nan 0.000 0.460 21 T N 2.802 117.406 114.554 0.083 0.000 2.645 21 T HA 0.330 4.214 4.350 -0.776 0.000 0.273 21 T C 0.042 174.781 174.700 0.065 0.000 0.960 21 T CA -0.348 61.795 62.100 0.072 0.000 1.051 21 T CB 1.683 70.586 68.868 0.059 0.000 1.366 21 T HN 0.580 nan 8.240 nan 0.000 0.536 22 T N 1.591 116.173 114.554 0.046 0.000 2.822 22 T HA 0.399 4.283 4.350 -0.776 0.000 0.288 22 T C 1.268 176.016 174.700 0.081 0.000 0.991 22 T CA 1.280 63.409 62.100 0.049 0.000 1.176 22 T CB -0.232 68.657 68.868 0.036 0.000 0.951 22 T HN 1.153 nan 8.240 nan 0.000 0.526 23 G N 3.441 112.313 108.800 0.121 0.000 2.213 23 G HA2 -0.185 3.309 3.960 -0.776 0.000 0.226 23 G HA3 -0.185 3.309 3.960 -0.776 0.000 0.226 23 G C -0.140 174.850 174.900 0.150 0.000 0.992 23 G CA -0.338 44.850 45.100 0.148 0.000 0.632 23 G HN 0.650 nan 8.290 nan 0.000 0.511 24 D N 0.371 120.845 120.400 0.123 0.000 2.348 24 D HA 0.711 4.885 4.640 -0.776 0.000 0.249 24 D C 0.818 177.172 176.300 0.091 0.000 1.110 24 D CA 0.155 54.224 54.000 0.115 0.000 0.967 24 D CB 1.351 42.209 40.800 0.096 0.000 1.139 24 D HN 0.393 nan 8.370 nan 0.000 0.466 25 I N -0.117 120.491 120.570 0.062 0.000 2.828 25 I HA 0.465 4.169 4.170 -0.776 0.000 0.302 25 I C -0.871 175.220 176.117 -0.043 0.000 1.101 25 I CA -1.184 60.066 61.300 -0.084 0.000 1.031 25 I CB 2.576 40.463 38.000 -0.190 0.000 1.231 25 I HN -0.044 nan 8.210 nan 0.000 0.427 26 V N 3.290 123.099 119.914 -0.175 0.000 2.668 26 V HA 0.579 4.233 4.120 -0.776 0.000 0.304 26 V C -0.978 174.882 176.094 -0.390 0.000 1.071 26 V CA 0.171 62.322 62.300 -0.247 0.000 0.894 26 V CB 2.281 33.929 31.823 -0.291 0.000 1.008 26 V HN 0.850 nan 8.190 nan 0.000 0.425 27 T N 7.561 121.873 114.554 -0.403 0.000 2.824 27 T HA 0.640 4.524 4.350 -0.776 0.000 0.282 27 T C -0.906 173.413 174.700 -0.635 0.000 0.993 27 T CA -0.023 61.792 62.100 -0.476 0.000 0.967 27 T CB 1.018 69.653 68.868 -0.389 0.000 0.960 27 T HN 0.422 nan 8.240 nan 0.000 0.441 28 F N 2.375 122.091 119.950 -0.390 0.000 2.420 28 F HA 0.607 4.668 4.527 -0.775 0.000 0.342 28 F C -0.220 175.231 175.800 -0.580 0.000 1.113 28 F CA -1.016 56.782 58.000 -0.338 0.000 1.059 28 F CB 0.913 39.773 39.000 -0.234 0.000 1.128 28 F HN 0.463 nan 8.300 nan 0.000 0.475 29 F N 1.582 121.518 119.950 -0.023 0.000 2.426 29 F HA 0.402 4.935 4.527 0.010 0.000 0.348 29 F C 0.247 175.915 175.800 -0.221 0.000 1.124 29 F CA -0.632 57.298 58.000 -0.117 0.000 1.008 29 F CB 1.884 40.842 39.000 -0.071 0.000 1.139 29 F HN 0.307 nan 8.300 nan 0.000 0.452 30 S N 1.011 116.592 115.700 -0.198 0.000 2.475 30 S HA 0.352 4.356 4.470 -0.776 0.000 0.298 30 S C 0.486 175.021 174.600 -0.110 0.000 1.119 30 S CA -0.580 57.434 58.200 -0.311 0.000 1.085 30 S CB 0.923 63.638 63.200 -0.808 0.000 1.028 30 S HN 0.670 nan 8.310 nan 0.000 0.489 31 S N 2.796 118.465 115.700 -0.051 0.000 2.614 31 S HA 0.627 4.631 4.470 -0.776 0.000 0.230 31 S C 0.169 174.768 174.600 -0.003 0.000 0.952 31 S CA -0.205 57.987 58.200 -0.012 0.000 0.949 31 S CB -0.012 63.188 63.200 -0.001 0.000 0.786 31 S HN 0.946 nan 8.310 nan 0.000 0.478 32 A N 1.207 124.023 122.820 -0.006 0.000 2.549 32 A HA 0.754 4.608 4.320 -0.776 0.000 0.297 32 A C -1.143 176.467 177.584 0.043 0.000 1.061 32 A CA -0.614 51.437 52.037 0.024 0.000 0.690 32 A CB 1.493 20.523 19.000 0.049 0.000 1.287 32 A HN 0.526 nan 8.150 nan 0.000 0.402 33 L N 2.721 123.955 121.223 0.018 0.000 2.440 33 L HA 0.359 4.234 4.340 -0.776 0.000 0.261 33 L C -1.362 175.462 176.870 -0.078 0.000 1.382 33 L CA -0.197 54.631 54.840 -0.020 0.000 0.871 33 L CB 0.549 42.582 42.059 -0.044 0.000 1.052 33 L HN 0.881 nan 8.230 nan 0.000 0.509 34 N N 3.263 121.914 118.700 -0.082 0.000 2.501 34 N HA 0.567 4.841 4.740 -0.776 0.000 0.245 34 N C -0.912 174.514 175.510 -0.141 0.000 0.974 34 N CA -0.246 52.750 53.050 -0.089 0.000 0.941 34 N CB 0.960 39.414 38.487 -0.054 0.000 1.122 34 N HN 0.508 nan 8.380 nan 0.000 0.507 45 T N 1.608 116.105 114.554 -0.096 0.000 2.779 45 T HA 0.659 4.543 4.350 -0.776 0.000 0.280 45 T C -0.877 173.849 174.700 0.043 0.000 0.987 45 T CA -0.090 61.979 62.100 -0.051 0.000 0.966 45 T CB 0.465 69.186 68.868 -0.244 0.000 0.933 45 T HN 0.474 nan 8.240 nan 0.000 0.442 46 T N 3.417 118.007 114.554 0.061 0.000 2.893 46 T HA 0.713 4.597 4.350 -0.776 0.000 0.293 46 T C -0.804 173.930 174.700 0.057 0.000 1.027 46 T CA -0.934 61.145 62.100 -0.035 0.000 0.988 46 T CB 1.085 69.881 68.868 -0.120 0.000 1.043 46 T HN 0.524 nan 8.240 nan 0.000 0.461 47 L N 2.885 124.052 121.223 -0.093 0.000 2.346 47 L HA 0.645 4.519 4.340 -0.776 0.000 0.276 47 L C -0.369 176.410 176.870 -0.152 0.000 1.006 47 L CA -1.038 53.684 54.840 -0.198 0.000 0.817 47 L CB 1.677 43.425 42.059 -0.518 0.000 1.272 47 L HN 0.691 nan 8.230 nan 0.000 0.421 48 N N 3.194 121.879 118.700 -0.024 0.000 2.242 48 N HA 0.618 4.892 4.740 -0.776 0.000 0.292 48 N C -1.498 173.983 175.510 -0.050 0.000 1.125 48 N CA -0.604 52.422 53.050 -0.040 0.000 0.783 48 N CB 2.959 41.434 38.487 -0.020 0.000 1.558 48 N HN 0.223 nan 8.380 nan 0.000 0.472 49 L N 1.790 122.893 121.223 -0.201 0.000 2.325 49 L HA 0.536 4.410 4.340 -0.776 0.000 0.281 49 L C -0.825 175.886 176.870 -0.264 0.000 1.004 49 L CA -0.270 54.505 54.840 -0.107 0.000 0.823 49 L CB 0.599 42.586 42.059 -0.120 0.000 1.236 49 L HN 0.422 nan 8.230 nan 0.000 0.415 50 F N 1.622 121.548 119.950 -0.040 0.000 2.458 50 F HA 0.777 4.837 4.527 -0.779 0.000 0.330 50 F C 0.716 176.497 175.800 -0.031 0.000 1.082 50 F CA -0.645 57.303 58.000 -0.088 0.000 0.995 50 F CB 1.571 40.475 39.000 -0.160 0.000 1.170 50 F HN 0.518 nan 8.300 nan 0.000 0.478 51 A N 1.535 124.462 122.820 0.178 0.000 2.286 51 A HA 0.274 4.128 4.320 -0.776 0.000 0.286 51 A C 1.247 178.892 177.584 0.102 0.000 1.097 51 A CA -0.410 51.700 52.037 0.123 0.000 0.821 51 A CB 0.453 19.514 19.000 0.102 0.000 1.076 51 A HN 0.952 nan 8.150 nan 0.000 0.490 52 E N 0.382 120.621 120.200 0.065 0.000 2.204 52 E HA -0.221 3.663 4.350 -0.776 0.000 0.195 52 E C 0.951 177.561 176.600 0.018 0.000 0.990 52 E CA 1.565 57.984 56.400 0.033 0.000 0.821 52 E CB -0.100 29.616 29.700 0.027 0.000 0.750 52 E HN 0.778 nan 8.360 nan 0.000 0.477 53 N N -0.601 118.118 118.700 0.030 0.000 2.449 53 N HA 0.025 4.300 4.740 -0.776 0.000 0.191 53 N C 0.982 176.501 175.510 0.016 0.000 1.161 53 N CA 0.904 53.965 53.050 0.018 0.000 0.863 53 N CB 0.455 38.956 38.487 0.024 0.000 0.980 53 N HN 0.198 nan 8.380 nan 0.000 0.458 54 G N -1.798 107.019 108.800 0.027 0.000 2.157 54 G HA2 -0.162 3.332 3.960 -0.776 0.000 0.248 54 G HA3 -0.162 3.332 3.960 -0.776 0.000 0.248 54 G C 0.183 175.152 174.900 0.114 0.000 0.979 54 G CA 0.047 45.163 45.100 0.026 0.000 0.650 54 G HN 0.801 nan 8.290 nan 0.000 0.529 55 A N -0.442 122.444 122.820 0.110 0.000 2.371 55 A HA 0.662 4.516 4.320 -0.776 0.000 0.257 55 A C -0.133 177.479 177.584 0.047 0.000 1.089 55 A CA -0.291 51.802 52.037 0.093 0.000 0.794 55 A CB 0.377 19.422 19.000 0.074 0.000 1.029 55 A HN 0.654 nan 8.150 nan 0.000 0.488 56 Y N 2.731 122.978 120.300 -0.088 0.000 2.627 56 Y HA 0.157 4.240 4.550 -0.778 0.000 0.347 56 Y C 1.060 176.888 175.900 -0.119 0.000 1.099 56 Y CA -0.200 57.739 58.100 -0.268 0.000 1.408 56 Y CB 0.575 38.880 38.460 -0.258 0.000 1.247 56 Y HN 0.618 nan 8.280 nan 0.000 0.506 57 L N 2.724 123.939 121.223 -0.013 0.000 2.046 57 L HA -0.100 3.775 4.340 -0.776 0.000 0.208 57 L C 0.133 177.013 176.870 0.016 0.000 1.077 57 L CA 1.370 56.260 54.840 0.083 0.000 0.747 57 L CB -0.412 41.708 42.059 0.102 0.000 0.896 57 L HN 0.498 nan 8.230 nan 0.000 0.432 58 L N -1.821 119.310 121.223 -0.154 0.000 2.562 58 L HA 0.343 4.217 4.340 -0.776 0.000 0.266 58 L C -1.212 175.594 176.870 -0.107 0.000 0.949 58 L CA -0.523 54.164 54.840 -0.255 0.000 0.879 58 L CB 1.325 43.003 42.059 -0.635 0.000 1.278 58 L HN 0.130 nan 8.230 nan 0.000 0.404 59 H N 5.115 124.101 119.070 -0.140 0.000 2.459 59 H HA 0.755 4.847 4.556 -0.775 0.000 0.332 59 H C -1.245 173.877 175.328 -0.345 0.000 1.094 59 H CA -0.418 55.555 56.048 -0.125 0.000 1.224 59 H CB 1.141 30.892 29.762 -0.018 0.000 1.449 59 H HN 0.587 nan 8.280 nan 0.000 0.484 60 I N 4.530 124.617 120.570 -0.805 0.000 2.439 60 I HA 0.493 4.197 4.170 -0.776 0.000 0.285 60 I C -0.712 174.790 176.117 -1.024 0.000 1.021 60 I CA -0.886 59.830 61.300 -0.973 0.000 1.091 60 I CB 1.678 39.227 38.000 -0.750 0.000 1.242 60 I HN 0.688 nan 8.210 nan 0.000 0.439 61 A N 6.666 128.855 122.820 -1.052 0.000 2.311 61 A HA 0.752 4.606 4.320 -0.776 0.000 0.306 61 A C -1.035 176.161 177.584 -0.648 0.000 1.189 61 A CA -0.341 51.275 52.037 -0.702 0.000 0.791 61 A CB 0.368 19.048 19.000 -0.534 0.000 1.172 61 A HN 0.526 nan 8.150 nan 0.000 0.481 62 F N 3.119 122.874 119.950 -0.325 0.000 2.390 62 F HA 0.373 4.435 4.527 -0.775 0.000 0.361 62 F C 0.838 176.515 175.800 -0.204 0.000 1.124 62 F CA -0.337 57.519 58.000 -0.239 0.000 1.149 62 F CB 0.978 39.823 39.000 -0.258 0.000 1.160 62 F HN 0.381 nan 8.300 nan 0.000 0.501 63 R N 5.343 125.815 120.500 -0.047 0.000 2.296 63 R HA 0.253 4.127 4.340 -0.776 0.000 0.327 63 R C 0.783 177.069 176.300 -0.023 0.000 1.137 63 R CA -0.168 55.900 56.100 -0.054 0.000 1.020 63 R CB 0.172 30.427 30.300 -0.075 0.000 1.110 63 R HN 0.823 nan 8.270 nan 0.000 0.499 64 L N 1.558 122.759 121.223 -0.037 0.000 2.156 64 L HA -0.201 3.673 4.340 -0.776 0.000 0.208 64 L C 2.479 179.330 176.870 -0.031 0.000 1.095 64 L CA 0.953 55.769 54.840 -0.039 0.000 0.770 64 L CB -0.259 41.757 42.059 -0.071 0.000 0.914 64 L HN 0.444 nan 8.230 nan 0.000 0.439 65 Q N 0.854 120.634 119.800 -0.034 0.000 2.083 65 Q HA -0.202 3.672 4.340 -0.776 0.000 0.198 65 Q C 1.522 177.510 176.000 -0.020 0.000 0.969 65 Q CA 1.590 57.376 55.803 -0.028 0.000 0.838 65 Q CB -0.396 28.323 28.738 -0.031 0.000 0.900 65 Q HN 0.545 nan 8.270 nan 0.000 0.436 66 E N 0.607 120.794 120.200 -0.022 0.000 2.299 66 E HA -0.033 3.851 4.350 -0.776 0.000 0.193 66 E C -0.206 176.392 176.600 -0.003 0.000 0.998 66 E CA 0.229 56.620 56.400 -0.016 0.000 0.851 66 E CB 0.071 29.756 29.700 -0.025 0.000 0.795 66 E HN 0.418 nan 8.360 nan 0.000 0.492 67 N N 0.329 119.030 118.700 0.002 0.000 2.746 67 N HA -0.165 4.109 4.740 -0.776 0.000 0.250 67 N C -1.613 173.919 175.510 0.038 0.000 1.055 67 N CA 0.580 53.645 53.050 0.025 0.000 0.699 67 N CB -1.032 37.470 38.487 0.025 0.000 0.919 67 N HN 0.082 nan 8.380 nan 0.000 0.548 68 V N 0.794 120.724 119.914 0.027 0.000 3.087 68 V HA 0.677 4.331 4.120 -0.776 0.000 0.306 68 V C -0.655 175.432 176.094 -0.012 0.000 1.187 68 V CA -0.936 61.380 62.300 0.026 0.000 0.999 68 V CB 1.971 33.797 31.823 0.005 0.000 1.049 68 V HN 0.195 nan 8.190 nan 0.000 0.431 69 I N 5.931 126.494 120.570 -0.013 0.000 2.339 69 I HA 0.460 4.165 4.170 -0.776 0.000 0.290 69 I C -0.733 175.232 176.117 -0.254 0.000 0.994 69 I CA -0.508 60.660 61.300 -0.221 0.000 1.191 69 I CB 1.616 39.520 38.000 -0.159 0.000 1.343 69 I HN 0.404 nan 8.210 nan 0.000 0.458 70 I N 6.473 126.739 120.570 -0.506 0.000 2.488 70 I HA 0.408 4.113 4.170 -0.776 0.000 0.299 70 I C -0.647 175.030 176.117 -0.735 0.000 0.984 70 I CA -0.078 60.998 61.300 -0.374 0.000 1.250 70 I CB 0.964 38.781 38.000 -0.305 0.000 1.389 70 I HN 0.212 nan 8.210 nan 0.000 0.488 71 F N 4.946 124.777 119.950 -0.198 0.000 2.539 71 F HA 0.582 4.641 4.527 -0.780 0.000 0.318 71 F C 0.076 175.828 175.800 -0.081 0.000 1.135 71 F CA -0.687 57.167 58.000 -0.243 0.000 0.915 71 F CB 1.424 40.287 39.000 -0.228 0.000 1.176 71 F HN 0.346 nan 8.300 nan 0.000 0.440 72 N N 0.359 119.088 118.700 0.048 0.000 3.046 72 N HA 0.535 4.809 4.740 -0.776 0.000 0.243 72 N C -1.593 174.149 175.510 0.386 0.000 1.452 72 N CA -0.370 52.852 53.050 0.287 0.000 0.882 72 N CB 2.453 41.071 38.487 0.217 0.000 1.425 72 N HN 0.478 nan 8.380 nan 0.000 0.517 73 S N 0.074 116.062 115.700 0.480 0.000 2.709 73 S HA 0.776 4.780 4.470 -0.776 0.000 0.302 73 S C -0.931 173.771 174.600 0.170 0.000 1.127 73 S CA -0.676 57.736 58.200 0.354 0.000 0.905 73 S CB 2.487 65.892 63.200 0.342 0.000 1.151 73 S HN 0.601 nan 8.310 nan 0.000 0.510 74 R N 0.761 121.246 120.500 -0.025 0.000 2.633 74 R HA 0.200 4.074 4.340 -0.776 0.000 0.255 74 R C -1.715 174.516 176.300 -0.115 0.000 1.106 74 R CA -0.529 55.401 56.100 -0.283 0.000 0.959 74 R CB 0.775 30.434 30.300 -1.068 0.000 1.259 74 R HN 0.531 nan 8.270 nan 0.000 0.453 75 Q N 4.239 123.977 119.800 -0.104 0.000 2.394 75 Q HA 0.154 4.028 4.340 -0.776 0.000 0.248 75 Q C -1.619 174.354 176.000 -0.045 0.000 0.992 75 Q CA -1.730 54.049 55.803 -0.040 0.000 0.888 75 Q CB 0.952 29.671 28.738 -0.031 0.000 1.257 75 Q HN 0.487 nan 8.270 nan 0.000 0.462 76 P HA -0.174 nan 4.420 nan 0.000 0.216 76 P C -0.006 177.284 177.300 -0.018 0.000 1.150 76 P CA 1.490 64.594 63.100 0.007 0.000 0.843 76 P CB 0.483 32.190 31.700 0.012 0.000 0.787 77 D N -1.057 119.326 120.400 -0.029 0.000 2.479 77 D HA 0.232 4.406 4.640 -0.776 0.000 0.218 77 D C 1.089 177.359 176.300 -0.051 0.000 1.177 77 D CA 0.082 54.062 54.000 -0.034 0.000 0.830 77 D CB 0.731 41.519 40.800 -0.020 0.000 1.014 77 D HN 0.128 nan 8.370 nan 0.000 0.503 78 G N 1.172 109.926 108.800 -0.076 0.000 2.705 78 G HA2 0.591 4.085 3.960 -0.776 0.000 0.299 78 G HA3 0.591 4.085 3.960 -0.776 0.000 0.299 78 G C -2.602 172.202 174.900 -0.160 0.000 1.315 78 G CA -0.974 44.073 45.100 -0.088 0.000 1.045 78 G HN -0.135 nan 8.290 nan 0.000 0.517 79 P HA 0.336 nan 4.420 nan 0.000 0.304 79 P C -1.081 176.067 177.300 -0.254 0.000 1.310 79 P CA -1.004 61.980 63.100 -0.192 0.000 0.796 79 P CB 1.442 33.113 31.700 -0.048 0.000 1.297 80 W N -0.208 121.054 121.300 -0.063 0.000 2.210 80 W HA 0.192 4.385 4.660 -0.778 0.000 0.330 80 W C 0.841 177.346 176.519 -0.023 0.000 1.334 80 W CA -0.195 57.105 57.345 -0.075 0.000 1.227 80 W CB -0.114 29.279 29.460 -0.111 0.000 1.178 80 W HN 0.124 nan 8.180 nan 0.000 0.560 81 L N 2.208 123.585 121.223 0.258 0.000 2.985 81 L HA 0.414 4.289 4.340 -0.776 0.000 0.201 81 L C 0.182 177.161 176.870 0.182 0.000 1.291 81 L CA -1.320 53.625 54.840 0.175 0.000 1.141 81 L CB -0.694 41.453 42.059 0.145 0.000 2.131 81 L HN -0.043 nan 8.230 nan 0.000 0.538 82 V N 0.835 120.833 119.914 0.139 0.000 2.450 82 V HA 0.015 3.669 4.120 -0.776 0.000 0.281 82 V C 0.147 176.339 176.094 0.163 0.000 1.019 82 V CA -0.249 62.120 62.300 0.116 0.000 1.062 82 V CB -0.225 31.641 31.823 0.070 0.000 0.979 82 V HN 0.703 nan 8.190 nan 0.000 0.477 83 E N 5.182 125.467 120.200 0.141 0.000 2.242 83 E HA 0.545 4.429 4.350 -0.776 0.000 0.275 83 E C -0.959 175.737 176.600 0.161 0.000 1.002 83 E CA -1.031 55.470 56.400 0.169 0.000 0.841 83 E CB 1.306 31.057 29.700 0.085 0.000 1.109 83 E HN 0.544 nan 8.360 nan 0.000 0.394 84 Q N 2.161 122.107 119.800 0.242 0.000 2.309 84 Q HA 0.429 4.303 4.340 -0.776 0.000 0.264 84 Q C -0.540 175.599 176.000 0.232 0.000 1.008 84 Q CA -0.641 55.275 55.803 0.188 0.000 0.853 84 Q CB 2.109 30.961 28.738 0.191 0.000 1.314 84 Q HN 0.715 nan 8.270 nan 0.000 0.448 85 R N -0.833 119.756 120.500 0.148 0.000 2.744 85 R HA 0.829 4.703 4.340 -0.776 0.000 0.279 85 R C -0.944 175.430 176.300 0.122 0.000 0.977 85 R CA -0.950 55.254 56.100 0.173 0.000 0.906 85 R CB 1.135 31.487 30.300 0.087 0.000 1.197 85 R HN 0.209 nan 8.270 nan 0.000 0.463 86 V N 1.490 121.509 119.914 0.174 0.000 2.495 86 V HA 0.350 4.004 4.120 -0.776 0.000 0.298 86 V C -0.229 175.925 176.094 0.099 0.000 1.031 86 V CA -0.706 61.664 62.300 0.116 0.000 0.871 86 V CB 2.067 33.983 31.823 0.156 0.000 0.988 86 V HN 0.868 nan 8.190 nan 0.000 0.432 87 S N 3.189 118.929 115.700 0.067 0.000 2.562 87 S HA 0.414 4.418 4.470 -0.776 0.000 0.275 87 S C -0.240 174.403 174.600 0.071 0.000 1.281 87 S CA -0.122 58.113 58.200 0.060 0.000 1.045 87 S CB 0.479 63.703 63.200 0.041 0.000 0.962 87 S HN 0.960 nan 8.310 nan 0.000 0.503 88 D N 1.433 121.877 120.400 0.074 0.000 4.520 88 D HA -0.126 4.049 4.640 -0.776 0.000 0.245 88 D C 0.637 177.019 176.300 0.137 0.000 1.068 88 D CA 0.096 54.149 54.000 0.087 0.000 1.211 88 D CB -0.685 40.159 40.800 0.073 0.000 0.818 88 D HN 0.243 nan 8.370 nan 0.000 0.392 89 V N 3.716 123.728 119.914 0.163 0.000 2.223 89 V HA -0.261 3.393 4.120 -0.776 0.000 0.244 89 V C 2.800 179.111 176.094 0.361 0.000 1.045 89 V CA 2.719 65.189 62.300 0.283 0.000 1.000 89 V CB -0.896 31.066 31.823 0.232 0.000 0.635 89 V HN 0.751 nan 8.190 nan 0.000 0.445 90 A N 0.248 123.204 122.820 0.227 0.000 2.009 90 A HA -0.358 3.496 4.320 -0.776 0.000 0.222 90 A C 2.005 179.730 177.584 0.235 0.000 1.175 90 A CA 2.636 54.798 52.037 0.209 0.000 0.651 90 A CB -1.112 17.948 19.000 0.102 0.000 0.815 90 A HN 0.757 nan 8.150 nan 0.000 0.459 91 N N -0.771 118.036 118.700 0.178 0.000 2.223 91 N HA -0.162 4.112 4.740 -0.776 0.000 0.185 91 N C 1.690 177.272 175.510 0.119 0.000 1.016 91 N CA 1.151 54.278 53.050 0.129 0.000 0.863 91 N CB -0.108 38.434 38.487 0.091 0.000 0.983 91 N HN 0.517 nan 8.380 nan 0.000 0.429 92 Q N 0.153 120.028 119.800 0.126 0.000 2.172 92 Q HA -0.033 3.841 4.340 -0.776 0.000 0.200 92 Q C 1.146 177.065 176.000 -0.136 0.000 0.964 92 Q CA 1.079 56.863 55.803 -0.032 0.000 0.855 92 Q CB -0.317 28.351 28.738 -0.116 0.000 0.918 92 Q HN 0.475 nan 8.270 nan 0.000 0.444 93 F N 0.902 120.909 119.950 0.095 0.000 2.797 93 F HA 0.296 4.352 4.527 -0.785 0.000 0.302 93 F C 1.001 176.835 175.800 0.057 0.000 1.130 93 F CA -0.356 57.690 58.000 0.076 0.000 1.387 93 F CB -0.197 38.846 39.000 0.073 0.000 1.107 93 F HN -0.178 nan 8.300 nan 0.000 0.577 94 A N 0.621 123.558 122.820 0.195 0.000 2.537 94 A HA 0.404 4.259 4.320 -0.776 0.000 0.260 94 A C 1.407 179.047 177.584 0.094 0.000 1.082 94 A CA 1.053 53.167 52.037 0.128 0.000 0.765 94 A CB -0.843 18.214 19.000 0.095 0.000 1.019 94 A HN 0.808 nan 8.150 nan 0.000 0.507 95 G N 1.538 110.391 108.800 0.088 0.000 2.480 95 G HA2 -0.060 3.434 3.960 -0.776 0.000 0.193 95 G HA3 -0.060 3.434 3.960 -0.776 0.000 0.193 95 G C -0.161 174.783 174.900 0.072 0.000 1.004 95 G CA 0.055 45.196 45.100 0.068 0.000 0.696 95 G HN 0.802 nan 8.290 nan 0.000 0.478 96 I N 1.849 122.477 120.570 0.096 0.000 2.534 96 I HA 0.512 4.216 4.170 -0.776 0.000 0.288 96 I C -1.461 174.713 176.117 0.094 0.000 1.077 96 I CA -0.866 60.489 61.300 0.092 0.000 1.051 96 I CB 1.744 39.806 38.000 0.105 0.000 1.234 96 I HN -0.083 nan 8.210 nan 0.000 0.425 97 D N 3.029 123.468 120.400 0.064 0.000 2.299 97 D HA 0.590 4.764 4.640 -0.776 0.000 0.243 97 D C 1.085 177.406 176.300 0.035 0.000 0.982 97 D CA 0.399 54.427 54.000 0.047 0.000 0.924 97 D CB 2.074 42.894 40.800 0.034 0.000 1.238 97 D HN 0.831 nan 8.370 nan 0.000 0.484 98 G N 0.882 109.694 108.800 0.019 0.000 2.196 98 G HA2 -0.296 3.198 3.960 -0.776 0.000 0.268 98 G HA3 -0.296 3.198 3.960 -0.776 0.000 0.268 98 G C 0.320 175.228 174.900 0.013 0.000 0.975 98 G CA 1.604 46.711 45.100 0.012 0.000 0.648 98 G HN 0.720 nan 8.290 nan 0.000 0.538 99 K N -2.352 118.062 120.400 0.024 0.000 2.544 99 K HA 0.878 4.733 4.320 -0.776 0.000 0.282 99 K C -0.611 176.013 176.600 0.040 0.000 1.020 99 K CA -0.527 55.770 56.287 0.016 0.000 0.830 99 K CB 0.952 33.470 32.500 0.029 0.000 1.521 99 K HN 1.710 nan 8.250 nan 0.000 0.376 100 A N 0.353 123.173 122.820 0.000 0.000 2.522 100 A HA 0.567 4.422 4.320 -0.776 0.000 0.294 100 A C -1.791 175.732 177.584 -0.101 0.000 1.001 100 A CA -0.728 51.329 52.037 0.034 0.000 0.642 100 A CB 1.226 20.341 19.000 0.192 0.000 1.326 100 A HN 0.927 nan 8.150 nan 0.000 0.435 101 M N -0.032 119.509 119.600 -0.097 0.000 2.421 101 M HA 0.807 4.821 4.480 -0.776 0.000 0.287 101 M C -1.928 174.272 176.300 -0.166 0.000 1.183 101 M CA -0.819 54.320 55.300 -0.268 0.000 0.916 101 M CB 2.083 34.445 32.600 -0.397 0.000 1.701 101 M HN 0.541 nan 8.290 nan 0.000 0.470 102 V N 1.760 121.595 119.914 -0.133 0.000 2.483 102 V HA 0.612 4.266 4.120 -0.776 0.000 0.297 102 V C -0.383 175.725 176.094 0.024 0.000 1.027 102 V CA -0.281 62.050 62.300 0.051 0.000 0.855 102 V CB 1.904 33.874 31.823 0.244 0.000 0.995 102 V HN 1.019 nan 8.190 nan 0.000 0.424 103 T N 4.129 118.670 114.554 -0.022 0.000 2.855 103 T HA 0.722 4.606 4.350 -0.776 0.000 0.281 103 T C -0.574 174.079 174.700 -0.078 0.000 1.007 103 T CA -0.466 61.548 62.100 -0.143 0.000 1.009 103 T CB 1.896 70.621 68.868 -0.239 0.000 0.983 103 T HN 0.382 nan 8.240 nan 0.000 0.455 104 V N 3.465 123.274 119.914 -0.174 0.000 2.577 104 V HA 0.529 4.183 4.120 -0.776 0.000 0.303 104 V C -1.210 174.783 176.094 -0.168 0.000 1.042 104 V CA -0.955 61.330 62.300 -0.025 0.000 0.872 104 V CB 1.307 33.179 31.823 0.081 0.000 0.998 104 V HN 0.785 nan 8.190 nan 0.000 0.423 105 F N 2.187 122.120 119.950 -0.027 0.000 2.436 105 F HA 0.481 4.547 4.527 -0.767 0.000 0.340 105 F C 0.382 176.048 175.800 -0.225 0.000 1.113 105 F CA -0.699 57.189 58.000 -0.186 0.000 1.022 105 F CB 1.301 40.012 39.000 -0.481 0.000 1.128 105 F HN 0.430 nan 8.300 nan 0.000 0.466 106 D N 2.373 122.796 120.400 0.038 0.000 2.380 106 D HA 0.103 4.277 4.640 -0.776 0.000 0.230 106 D C 0.436 176.695 176.300 -0.069 0.000 1.154 106 D CA -0.039 53.921 54.000 -0.067 0.000 0.859 106 D CB 0.261 41.075 40.800 0.023 0.000 1.045 106 D HN 0.464 nan 8.370 nan 0.000 0.495 107 H N 2.788 121.837 119.070 -0.035 0.000 2.529 107 H HA 0.236 4.326 4.556 -0.776 0.000 0.277 107 H C 1.630 176.916 175.328 -0.070 0.000 1.004 107 H CA 0.564 56.596 56.048 -0.026 0.000 1.167 107 H CB 0.786 30.535 29.762 -0.020 0.000 1.445 107 H HN 0.723 nan 8.280 nan 0.000 0.554 108 G N 1.729 110.510 108.800 -0.033 0.000 4.677 108 G HA2 -0.370 3.124 3.960 -0.776 0.000 0.215 108 G HA3 -0.370 3.124 3.960 -0.776 0.000 0.215 108 G C 1.173 176.029 174.900 -0.074 0.000 1.506 108 G CA 0.442 45.513 45.100 -0.049 0.000 1.016 108 G HN 0.497 nan 8.290 nan 0.000 0.653 109 D N 1.829 122.207 120.400 -0.036 0.000 2.347 109 D HA 0.195 4.369 4.640 -0.776 0.000 0.213 109 D C 0.985 177.260 176.300 -0.041 0.000 0.985 109 D CA 1.613 55.593 54.000 -0.035 0.000 0.879 109 D CB -0.000 40.787 40.800 -0.021 0.000 0.919 109 D HN 0.950 nan 8.370 nan 0.000 0.526 110 K N -1.823 118.548 120.400 -0.047 0.000 2.578 110 K HA 0.416 4.270 4.320 -0.776 0.000 0.287 110 K C -1.763 174.809 176.600 -0.046 0.000 1.010 110 K CA -0.978 55.311 56.287 0.002 0.000 0.889 110 K CB 0.696 33.239 32.500 0.072 0.000 1.514 110 K HN -0.160 nan 8.250 nan 0.000 0.424 111 Y N 0.970 121.400 120.300 0.216 0.000 2.328 111 Y HA 0.234 4.317 4.550 -0.778 0.000 0.337 111 Y C -0.147 175.845 175.900 0.153 0.000 0.966 111 Y CA -0.576 57.622 58.100 0.163 0.000 1.136 111 Y CB 2.320 40.899 38.460 0.198 0.000 1.170 111 Y HN 0.509 nan 8.280 nan 0.000 0.470 112 Q N 3.450 123.392 119.800 0.237 0.000 2.296 112 Q HA 0.514 4.388 4.340 -0.776 0.000 0.257 112 Q C -1.542 174.639 176.000 0.303 0.000 0.942 112 Q CA -0.558 55.387 55.803 0.238 0.000 0.939 112 Q CB 1.031 29.888 28.738 0.199 0.000 1.198 112 Q HN 0.554 nan 8.270 nan 0.000 0.429 113 V N 4.892 124.933 119.914 0.212 0.000 2.398 113 V HA 0.416 4.071 4.120 -0.776 0.000 0.286 113 V C -0.419 175.784 176.094 0.182 0.000 1.026 113 V CA -0.607 61.820 62.300 0.213 0.000 0.868 113 V CB 1.694 33.667 31.823 0.250 0.000 0.982 113 V HN 0.596 nan 8.190 nan 0.000 0.443 114 V N 6.299 126.323 119.914 0.185 0.000 2.531 114 V HA 0.515 4.169 4.120 -0.776 0.000 0.301 114 V C -0.303 175.825 176.094 0.058 0.000 1.034 114 V CA -0.472 61.908 62.300 0.133 0.000 0.865 114 V CB 2.002 33.947 31.823 0.204 0.000 0.995 114 V HN 0.677 nan 8.190 nan 0.000 0.424 115 I N 5.632 126.193 120.570 -0.015 0.000 2.328 115 I HA 0.438 4.143 4.170 -0.776 0.000 0.287 115 I C 0.645 176.690 176.117 -0.120 0.000 1.012 115 I CA -0.090 61.125 61.300 -0.141 0.000 1.195 115 I CB 0.830 38.598 38.000 -0.385 0.000 1.350 115 I HN 0.783 nan 8.210 nan 0.000 0.464 116 N N 4.912 123.569 118.700 -0.072 0.000 2.639 116 N HA -0.288 3.986 4.740 -0.776 0.000 0.188 116 N C 0.708 176.225 175.510 0.011 0.000 0.541 116 N CA 2.014 55.054 53.050 -0.016 0.000 1.646 116 N CB -0.427 38.060 38.487 0.000 0.000 1.456 116 N HN 0.672 nan 8.380 nan 0.000 0.391 117 E N 1.176 121.387 120.200 0.017 0.000 2.511 117 E HA 0.150 4.034 4.350 -0.776 0.000 0.209 117 E C 0.124 176.742 176.600 0.030 0.000 0.986 117 E CA -0.078 56.343 56.400 0.034 0.000 0.974 117 E CB 0.876 30.596 29.700 0.034 0.000 1.030 117 E HN 0.229 nan 8.360 nan 0.000 0.490 118 K N 2.020 122.426 120.400 0.011 0.000 2.234 118 K HA 0.186 4.041 4.320 -0.776 0.000 0.277 118 K C -0.685 175.925 176.600 0.018 0.000 1.038 118 K CA -0.110 56.181 56.287 0.008 0.000 0.888 118 K CB 1.117 33.613 32.500 -0.007 0.000 1.091 118 K HN -0.210 nan 8.250 nan 0.000 0.467 119 T N 3.084 117.654 114.554 0.027 0.000 2.799 119 T HA -0.006 3.878 4.350 -0.776 0.000 0.296 119 T C 0.795 175.502 174.700 0.012 0.000 0.947 119 T CA -0.178 61.943 62.100 0.036 0.000 1.141 119 T CB 1.144 70.026 68.868 0.023 0.000 0.891 119 T HN 0.475 nan 8.240 nan 0.000 0.533 120 V N 5.130 125.051 119.914 0.012 0.000 3.661 120 V HA 0.555 4.210 4.120 -0.776 0.000 0.271 120 V C 0.240 176.266 176.094 -0.114 0.000 1.315 120 V CA 0.413 62.703 62.300 -0.016 0.000 1.072 120 V CB -0.252 31.599 31.823 0.047 0.000 0.830 120 V HN 0.825 nan 8.190 nan 0.000 0.443 121 I N -0.147 120.346 120.570 -0.129 0.000 2.714 121 I HA 0.287 3.991 4.170 -0.776 0.000 0.290 121 I C -1.768 174.304 176.117 -0.075 0.000 1.663 121 I CA -0.509 60.664 61.300 -0.212 0.000 1.011 121 I CB 1.880 39.505 38.000 -0.625 0.000 1.462 121 I HN -0.078 nan 8.210 nan 0.000 0.476 122 Q N 6.579 126.361 119.800 -0.029 0.000 2.509 122 Q HA 0.202 4.076 4.340 -0.776 0.000 0.236 122 Q C -1.312 174.735 176.000 0.079 0.000 1.073 122 Q CA -0.379 55.457 55.803 0.055 0.000 0.867 122 Q CB 1.177 29.933 28.738 0.030 0.000 1.181 122 Q HN 0.532 nan 8.270 nan 0.000 0.526 123 Y N 2.116 122.416 120.300 0.000 0.000 2.539 123 Y HA 0.074 4.159 4.550 -0.775 0.000 0.352 123 Y C -0.054 175.906 175.900 0.100 0.000 1.004 123 Y CA 0.010 58.130 58.100 0.033 0.000 1.278 123 Y CB 0.697 39.205 38.460 0.079 0.000 1.136 123 Y HN 0.246 nan 8.280 nan 0.000 0.528 124 T N 7.594 122.004 114.554 -0.239 0.000 2.799 124 T HA 0.090 3.974 4.350 -0.776 0.000 0.296 124 T C -0.034 174.435 174.700 -0.384 0.000 0.947 124 T CA -0.426 61.550 62.100 -0.207 0.000 1.141 124 T CB 0.044 68.811 68.868 -0.169 0.000 0.891 124 T HN 0.549 nan 8.240 nan 0.000 0.533 125 K N 3.169 123.507 120.400 -0.104 0.000 2.485 125 K HA -0.005 3.849 4.320 -0.776 0.000 0.277 125 K C 1.201 177.782 176.600 -0.032 0.000 0.990 125 K CA 0.219 56.529 56.287 0.038 0.000 0.994 125 K CB 0.531 33.102 32.500 0.120 0.000 0.906 125 K HN 0.672 nan 8.250 nan 0.000 0.488 126 Q N 1.004 120.848 119.800 0.074 0.000 2.378 126 Q HA 0.212 4.086 4.340 -0.776 0.000 0.229 126 Q C 0.082 176.145 176.000 0.104 0.000 0.882 126 Q CA 0.438 56.280 55.803 0.064 0.000 0.936 126 Q CB 0.654 29.460 28.738 0.114 0.000 1.092 126 Q HN 0.515 nan 8.270 nan 0.000 0.535 127 I N 0.693 121.361 120.570 0.164 0.000 2.619 127 I HA 0.254 3.958 4.170 -0.776 0.000 0.292 127 I C -0.415 175.803 176.117 0.168 0.000 1.100 127 I CA -0.763 60.623 61.300 0.144 0.000 1.043 127 I CB 2.295 40.386 38.000 0.150 0.000 1.239 127 I HN -0.045 nan 8.210 nan 0.000 0.420 128 S N 3.112 118.882 115.700 0.116 0.000 2.739 128 S HA 1.035 5.039 4.470 -0.776 0.000 0.306 128 S C -0.099 174.563 174.600 0.103 0.000 1.115 128 S CA -0.320 57.942 58.200 0.104 0.000 0.985 128 S CB 2.374 65.606 63.200 0.054 0.000 1.133 128 S HN 1.296 nan 8.310 nan 0.000 0.541 129 G N -0.452 108.402 108.800 0.091 0.000 2.347 129 G HA2 0.271 3.765 3.960 -0.776 0.000 0.341 129 G HA3 0.271 3.765 3.960 -0.776 0.000 0.341 129 G C -1.402 173.560 174.900 0.103 0.000 1.287 129 G CA -0.580 44.572 45.100 0.087 0.000 0.984 129 G HN 1.593 nan 8.290 nan 0.000 0.526 130 L N -1.952 119.326 121.223 0.092 0.000 2.322 130 L HA 0.879 4.754 4.340 -0.776 0.000 0.279 130 L C 0.167 177.103 176.870 0.111 0.000 1.036 130 L CA -0.879 54.020 54.840 0.098 0.000 0.807 130 L CB 1.807 43.910 42.059 0.072 0.000 1.226 130 L HN 0.484 nan 8.230 nan 0.000 0.433 131 T N 1.562 116.191 114.554 0.126 0.000 2.738 131 T HA 0.144 4.028 4.350 -0.776 0.000 0.293 131 T C 1.183 175.931 174.700 0.079 0.000 0.913 131 T CA 0.218 62.387 62.100 0.116 0.000 1.103 131 T CB 0.666 69.607 68.868 0.122 0.000 0.880 131 T HN 0.885 nan 8.240 nan 0.000 0.526 132 S N 1.574 117.319 115.700 0.075 0.000 2.540 132 S HA 0.305 4.309 4.470 -0.776 0.000 0.218 132 S C 0.682 175.293 174.600 0.018 0.000 0.977 132 S CA -0.402 57.823 58.200 0.042 0.000 0.918 132 S CB 0.115 63.337 63.200 0.037 0.000 0.806 132 S HN 0.711 nan 8.310 nan 0.000 0.496 133 S N 0.121 115.852 115.700 0.051 0.000 2.587 133 S HA 0.756 4.760 4.470 -0.776 0.000 0.269 133 S C -1.431 173.260 174.600 0.153 0.000 1.154 133 S CA -1.116 57.100 58.200 0.028 0.000 0.824 133 S CB 0.945 64.126 63.200 -0.032 0.000 1.118 133 S HN 0.274 nan 8.310 nan 0.000 0.462 134 L N 1.228 122.526 121.223 0.125 0.000 2.359 134 L HA 0.939 4.813 4.340 -0.776 0.000 0.256 134 L C -0.445 176.589 176.870 0.273 0.000 1.026 134 L CA -0.766 54.232 54.840 0.262 0.000 0.828 134 L CB 2.400 44.583 42.059 0.207 0.000 1.406 134 L HN 1.088 nan 8.230 nan 0.000 0.413 135 S N -0.122 115.796 115.700 0.362 0.000 2.579 135 S HA 0.694 4.698 4.470 -0.776 0.000 0.272 135 S C -1.795 172.988 174.600 0.305 0.000 1.141 135 S CA -0.675 57.707 58.200 0.304 0.000 0.843 135 S CB 2.142 65.543 63.200 0.336 0.000 1.122 135 S HN 0.603 nan 8.310 nan 0.000 0.468 136 Y N 2.082 122.454 120.300 0.121 0.000 2.333 136 Y HA 0.571 4.663 4.550 -0.762 0.000 0.324 136 Y C -1.606 174.343 175.900 0.080 0.000 1.033 136 Y CA -1.062 57.075 58.100 0.062 0.000 1.224 136 Y CB 0.843 39.337 38.460 0.058 0.000 1.120 136 Y HN 0.816 nan 8.280 nan 0.000 0.457 137 N N 3.748 122.319 118.700 -0.215 0.000 2.456 137 N HA 0.716 4.990 4.740 -0.776 0.000 0.296 137 N C -0.354 174.902 175.510 -0.423 0.000 1.102 137 N CA 0.294 53.160 53.050 -0.307 0.000 0.924 137 N CB 2.072 40.533 38.487 -0.043 0.000 1.186 137 N HN 0.743 nan 8.380 nan 0.000 0.492 138 A N 0.038 122.619 122.820 -0.398 0.000 2.554 138 A HA 0.207 4.061 4.320 -0.776 0.000 0.266 138 A C 0.121 177.611 177.584 -0.156 0.000 0.938 138 A CA -0.306 51.582 52.037 -0.248 0.000 1.045 138 A CB -0.370 18.472 19.000 -0.264 0.000 1.198 138 A HN 0.536 nan 8.150 nan 0.000 0.528 139 T N 2.707 117.174 114.554 -0.145 0.000 3.970 139 T HA -0.196 3.688 4.350 -0.776 0.000 0.361 139 T C 0.630 175.283 174.700 -0.079 0.000 0.758 139 T CA 1.373 63.423 62.100 -0.083 0.000 1.940 139 T CB -2.000 66.837 68.868 -0.051 0.000 1.821 139 T HN 1.372 nan 8.240 nan 0.000 0.818 140 E N -1.740 118.395 120.200 -0.107 0.000 3.449 140 E HA -0.389 3.495 4.350 -0.776 0.000 0.289 140 E C 0.737 177.308 176.600 -0.048 0.000 0.870 140 E CA 2.166 58.523 56.400 -0.072 0.000 0.946 140 E CB -1.488 28.187 29.700 -0.041 0.000 1.476 140 E HN 0.843 nan 8.360 nan 0.000 0.466 141 E N 0.546 120.713 120.200 -0.054 0.000 2.250 141 E HA 0.030 3.914 4.350 -0.776 0.000 0.192 141 E C -0.173 176.414 176.600 -0.022 0.000 0.986 141 E CA 0.836 57.216 56.400 -0.033 0.000 0.849 141 E CB 0.248 29.927 29.700 -0.035 0.000 0.797 141 E HN 0.274 nan 8.360 nan 0.000 0.482 142 T N 0.105 114.641 114.554 -0.031 0.000 0.559 142 T HA -0.129 3.755 4.350 -0.776 0.000 0.772 142 T C 0.149 174.851 174.700 0.003 0.000 0.992 142 T CA 0.462 62.576 62.100 0.024 0.000 4.066 142 T CB -0.410 68.499 68.868 0.069 0.000 2.296 142 T HN 0.130 nan 8.240 nan 0.000 0.396 143 S N 2.304 117.998 115.700 -0.010 0.000 3.214 143 S HA 0.466 4.470 4.470 -0.776 0.000 0.182 143 S C 2.177 176.722 174.600 -0.091 0.000 0.728 143 S CA 0.117 58.279 58.200 -0.062 0.000 0.814 143 S CB -0.128 63.011 63.200 -0.102 0.000 0.859 143 S HN 0.994 nan 8.310 nan 0.000 0.647 144 G N 0.629 109.304 108.800 -0.208 0.000 2.683 144 G HA2 0.275 3.769 3.960 -0.776 0.000 0.213 144 G HA3 0.275 3.769 3.960 -0.776 0.000 0.213 144 G C -0.010 174.830 174.900 -0.100 0.000 1.142 144 G CA 0.322 45.254 45.100 -0.280 0.000 0.793 144 G HN 0.216 nan 8.290 nan 0.000 0.534 145 F N 0.812 120.697 119.950 -0.108 0.000 2.572 145 F HA 0.552 4.629 4.527 -0.750 0.000 0.342 145 F C 1.004 176.800 175.800 -0.008 0.000 1.064 145 F CA -2.307 55.631 58.000 -0.105 0.000 1.008 145 F CB 0.966 39.863 39.000 -0.173 0.000 1.303 145 F HN -0.029 nan 8.300 nan 0.000 0.492 146 S N -1.167 114.640 115.700 0.179 0.000 2.576 146 S HA 0.005 4.009 4.470 -0.776 0.000 0.272 146 S C 1.105 175.834 174.600 0.215 0.000 1.352 146 S CA 0.150 58.425 58.200 0.125 0.000 1.021 146 S CB 0.812 64.043 63.200 0.052 0.000 0.887 146 S HN 0.781 nan 8.310 nan 0.000 0.542 147 T N 0.587 115.250 114.554 0.182 0.000 2.977 147 T HA 0.029 3.913 4.350 -0.776 0.000 0.271 147 T C 0.250 175.129 174.700 0.297 0.000 1.105 147 T CA 0.795 63.027 62.100 0.219 0.000 1.116 147 T CB -0.566 68.373 68.868 0.119 0.000 0.878 147 T HN 0.492 nan 8.240 nan 0.000 0.509 148 V N 1.627 121.674 119.914 0.222 0.000 2.577 148 V HA 0.541 4.195 4.120 -0.776 0.000 0.303 148 V C -0.549 175.599 176.094 0.089 0.000 1.042 148 V CA -1.006 61.411 62.300 0.196 0.000 0.872 148 V CB 2.028 33.926 31.823 0.124 0.000 0.998 148 V HN -0.024 nan 8.190 nan 0.000 0.423 149 V N 3.816 123.760 119.914 0.050 0.000 2.459 149 V HA 0.422 4.076 4.120 -0.776 0.000 0.295 149 V C 0.067 176.224 176.094 0.105 0.000 1.029 149 V CA -0.554 61.710 62.300 -0.061 0.000 0.874 149 V CB 1.859 33.464 31.823 -0.362 0.000 0.985 149 V HN 0.968 nan 8.190 nan 0.000 0.438 150 E N 3.579 123.861 120.200 0.136 0.000 2.200 150 E HA 0.638 4.522 4.350 -0.776 0.000 0.283 150 E C -0.514 176.222 176.600 0.227 0.000 1.015 150 E CA -0.557 55.950 56.400 0.177 0.000 0.819 150 E CB 1.324 31.109 29.700 0.142 0.000 1.081 150 E HN 0.816 nan 8.360 nan 0.000 0.397 151 A N 4.542 127.475 122.820 0.188 0.000 2.287 151 A HA 0.477 4.331 4.320 -0.776 0.000 0.317 151 A C -0.952 176.694 177.584 0.104 0.000 1.220 151 A CA -0.671 51.397 52.037 0.052 0.000 0.835 151 A CB 1.191 20.179 19.000 -0.019 0.000 1.180 151 A HN 0.434 nan 8.150 nan 0.000 0.500 152 V N 2.800 122.725 119.914 0.019 0.000 2.435 152 V HA 0.683 4.338 4.120 -0.776 0.000 0.290 152 V C 0.445 176.449 176.094 -0.150 0.000 1.030 152 V CA -0.135 62.136 62.300 -0.049 0.000 0.881 152 V CB 1.689 33.517 31.823 0.007 0.000 0.983 152 V HN 1.044 nan 8.190 nan 0.000 0.445 153 T N 1.283 115.721 114.554 -0.193 0.000 2.887 153 T HA 0.726 4.610 4.350 -0.776 0.000 0.288 153 T C -1.223 173.294 174.700 -0.304 0.000 1.021 153 T CA -0.625 61.390 62.100 -0.143 0.000 1.000 153 T CB 1.470 70.336 68.868 -0.003 0.000 1.034 153 T HN 0.335 nan 8.240 nan 0.000 0.467 154 Y N 1.620 121.914 120.300 -0.011 0.000 2.376 154 Y HA 0.528 4.588 4.550 -0.818 0.000 0.326 154 Y C 1.000 176.911 175.900 0.019 0.000 0.970 154 Y CA -0.807 57.297 58.100 0.007 0.000 1.248 154 Y CB 1.458 39.920 38.460 0.004 0.000 1.117 154 Y HN 1.026 nan 8.280 nan 0.000 0.476 155 T N -1.842 112.785 114.554 0.122 0.000 2.949 155 T HA 0.651 4.535 4.350 -0.776 0.000 0.287 155 T C 0.896 175.650 174.700 0.090 0.000 1.034 155 T CA -0.474 61.684 62.100 0.097 0.000 1.018 155 T CB 1.659 70.568 68.868 0.069 0.000 1.135 155 T HN 1.110 nan 8.240 nan 0.000 0.532 156 G N 0.169 109.015 108.800 0.077 0.000 2.176 156 G HA2 -0.212 3.282 3.960 -0.776 0.000 0.252 156 G HA3 -0.212 3.282 3.960 -0.776 0.000 0.252 156 G C 0.592 175.534 174.900 0.070 0.000 1.024 156 G CA 0.455 45.594 45.100 0.065 0.000 0.755 156 G HN 0.797 nan 8.290 nan 0.000 0.507 157 L N -0.364 120.909 121.223 0.083 0.000 2.095 157 L HA 0.286 4.160 4.340 -0.776 0.000 0.204 157 L C 2.527 179.437 176.870 0.066 0.000 1.080 157 L CA 0.846 55.735 54.840 0.082 0.000 0.759 157 L CB -1.015 41.105 42.059 0.102 0.000 0.914 157 L HN 0.534 nan 8.230 nan 0.000 0.439 158 A N 0.000 122.859 122.820 0.065 0.000 2.254 158 A HA 0.000 3.854 4.320 -0.776 0.000 0.244 158 A CA 0.000 52.068 52.037 0.052 0.000 0.836 158 A CB 0.000 19.029 19.000 0.049 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486