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 1wsf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCAELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 L N 2.679 123.923 121.223 0.034 0.000 2.457 2 L HA 0.484 4.826 4.340 0.003 0.000 0.252 2 L C -0.269 176.627 176.870 0.044 0.000 1.132 2 L CA 0.150 55.016 54.840 0.043 0.000 0.938 2 L CB 0.989 43.071 42.059 0.038 0.000 1.246 2 L HN 0.836 nan 8.230 nan 0.000 0.476 3 K N 2.425 122.856 120.400 0.052 0.000 3.130 3 K HA -0.249 4.073 4.320 0.003 0.000 0.365 3 K C -0.631 175.989 176.600 0.033 0.000 0.979 3 K CA 0.895 57.213 56.287 0.052 0.000 0.948 3 K CB 0.137 32.610 32.500 -0.045 0.000 1.473 3 K HN 0.584 nan 8.250 nan 0.000 0.379 4 Q N 2.185 122.045 119.800 0.100 0.000 2.267 4 Q HA 0.502 4.844 4.340 0.003 0.000 0.255 4 Q C -0.628 175.430 176.000 0.096 0.000 0.923 4 Q CA -0.506 55.336 55.803 0.064 0.000 0.925 4 Q CB 2.039 30.815 28.738 0.063 0.000 1.195 4 Q HN 0.386 nan 8.270 nan 0.000 0.417 5 V N 1.752 121.664 119.914 -0.003 0.000 3.078 5 V HA 0.475 4.596 4.120 0.003 0.000 0.311 5 V C -0.859 175.196 176.094 -0.064 0.000 1.138 5 V CA -0.938 61.359 62.300 -0.005 0.000 1.007 5 V CB 2.615 34.376 31.823 -0.105 0.000 1.045 5 V HN 0.744 nan 8.190 nan 0.000 0.432 6 E N 2.661 122.838 120.200 -0.038 0.000 2.199 6 E HA 0.662 5.014 4.350 0.003 0.000 0.265 6 E C -1.471 175.022 176.600 -0.177 0.000 0.882 6 E CA -0.465 55.852 56.400 -0.138 0.000 0.759 6 E CB 2.702 32.403 29.700 0.002 0.000 1.148 6 E HN 0.465 nan 8.360 nan 0.000 0.412 7 I N 2.929 123.262 120.570 -0.394 0.000 2.509 7 I HA 0.420 4.591 4.170 0.003 0.000 0.293 7 I C -1.034 174.769 176.117 -0.523 0.000 1.020 7 I CA -0.800 60.330 61.300 -0.283 0.000 1.088 7 I CB 1.166 39.038 38.000 -0.213 0.000 1.267 7 I HN 0.394 nan 8.210 nan 0.000 0.430 8 F N 3.058 123.031 119.950 0.039 0.000 2.507 8 F HA 0.614 5.143 4.527 0.003 0.000 0.325 8 F C 0.342 176.192 175.800 0.084 0.000 1.116 8 F CA -0.544 57.493 58.000 0.061 0.000 0.930 8 F CB 2.347 41.392 39.000 0.075 0.000 1.146 8 F HN 0.364 nan 8.300 nan 0.000 0.447 9 T N -0.740 113.954 114.554 0.232 0.000 2.896 9 T HA 0.658 5.010 4.350 0.003 0.000 0.297 9 T C -1.758 173.058 174.700 0.192 0.000 1.108 9 T CA -0.751 61.465 62.100 0.193 0.000 1.004 9 T CB 2.629 71.573 68.868 0.127 0.000 1.159 9 T HN 0.582 nan 8.240 nan 0.000 0.499 10 D N -0.280 120.230 120.400 0.183 0.000 2.836 10 D HA 0.440 5.082 4.640 0.003 0.000 0.215 10 D C -0.490 175.905 176.300 0.159 0.000 1.255 10 D CA -0.309 53.786 54.000 0.157 0.000 0.822 10 D CB 2.194 43.078 40.800 0.140 0.000 1.656 10 D HN 0.993 nan 8.370 nan 0.000 0.511 11 G N 0.370 109.247 108.800 0.129 0.000 2.434 11 G HA2 0.554 4.516 3.960 0.003 0.000 0.330 11 G HA3 0.554 4.516 3.960 0.003 0.000 0.330 11 G C -1.028 173.923 174.900 0.084 0.000 1.155 11 G CA -0.438 44.731 45.100 0.116 0.000 0.917 11 G HN 0.269 nan 8.290 nan 0.000 0.493 12 S N -1.074 114.670 115.700 0.072 0.000 2.566 12 S HA 0.520 4.992 4.470 0.003 0.000 0.273 12 S C -1.369 173.248 174.600 0.029 0.000 1.157 12 S CA -0.654 57.574 58.200 0.047 0.000 0.938 12 S CB 1.064 64.294 63.200 0.051 0.000 1.087 12 S HN 1.131 nan 8.310 nan 0.000 0.474 13 C N 5.689 124.994 119.300 0.008 0.000 2.686 13 C HA 0.567 5.029 4.460 0.003 0.000 0.318 13 C C 0.399 175.385 174.990 -0.005 0.000 1.160 13 C CA -0.669 58.344 59.018 -0.008 0.000 1.396 13 C CB 0.659 28.373 27.740 -0.044 0.000 1.924 13 C HN 1.002 nan 8.230 nan 0.000 0.471 14 L N 4.688 125.910 121.223 -0.002 0.000 2.653 14 L HA 0.452 4.794 4.340 0.003 0.000 0.232 14 L C 1.127 177.996 176.870 -0.002 0.000 1.169 14 L CA 0.679 55.520 54.840 0.002 0.000 0.951 14 L CB -0.755 41.307 42.059 0.006 0.000 1.181 14 L HN 0.909 nan 8.230 nan 0.000 0.460 15 G N -0.439 108.353 108.800 -0.013 0.000 2.490 15 G HA2 0.257 4.219 3.960 0.003 0.000 0.308 15 G HA3 0.257 4.219 3.960 0.003 0.000 0.308 15 G C -1.745 173.137 174.900 -0.030 0.000 1.286 15 G CA -0.462 44.630 45.100 -0.012 0.000 0.825 15 G HN -0.048 nan 8.290 nan 0.000 0.479 16 N N 0.996 119.682 118.700 -0.023 0.000 2.946 16 N HA 0.371 5.113 4.740 0.003 0.000 0.213 16 N C -2.496 173.015 175.510 0.002 0.000 1.440 16 N CA -0.729 52.300 53.050 -0.035 0.000 0.745 16 N CB 1.217 39.689 38.487 -0.025 0.000 1.471 16 N HN 0.585 nan 8.380 nan 0.000 0.569 17 P HA 0.847 nan 4.420 nan 0.000 0.281 17 P C -0.073 177.218 177.300 -0.015 0.000 1.281 17 P CA -0.376 62.700 63.100 -0.041 0.000 0.811 17 P CB 1.778 33.484 31.700 0.009 0.000 1.154 18 G N -0.890 107.887 108.800 -0.038 0.000 2.430 18 G HA2 0.432 4.394 3.960 0.003 0.000 0.300 18 G HA3 0.432 4.394 3.960 0.003 0.000 0.300 18 G C -3.417 171.482 174.900 -0.003 0.000 1.330 18 G CA -0.886 44.211 45.100 -0.005 0.000 0.813 18 G HN 0.265 nan 8.290 nan 0.000 0.487 19 P HA 0.458 nan 4.420 nan 0.000 0.268 19 P C 0.307 177.623 177.300 0.027 0.000 1.205 19 P CA 0.635 63.753 63.100 0.030 0.000 0.771 19 P CB 1.346 33.059 31.700 0.022 0.000 0.858 20 G N 0.472 109.307 108.800 0.059 0.000 2.660 20 G HA2 0.700 4.662 3.960 0.003 0.000 0.290 20 G HA3 0.700 4.662 3.960 0.003 0.000 0.290 20 G C -1.345 173.631 174.900 0.127 0.000 1.432 20 G CA -0.570 44.568 45.100 0.063 0.000 0.807 20 G HN 0.669 nan 8.290 nan 0.000 0.485 21 G N -1.526 107.340 108.800 0.110 0.000 2.623 21 G HA2 0.749 4.711 3.960 0.003 0.000 0.290 21 G HA3 0.749 4.711 3.960 0.003 0.000 0.290 21 G C -1.608 173.374 174.900 0.137 0.000 1.437 21 G CA -0.399 44.763 45.100 0.103 0.000 0.798 21 G HN 1.517 nan 8.290 nan 0.000 0.488 22 Y N -1.323 119.058 120.300 0.134 0.000 2.570 22 Y HA 0.882 5.434 4.550 0.003 0.000 0.345 22 Y C 0.094 176.063 175.900 0.115 0.000 1.014 22 Y CA -1.615 56.551 58.100 0.110 0.000 1.063 22 Y CB 1.950 40.474 38.460 0.106 0.000 1.272 22 Y HN 0.929 nan 8.280 nan 0.000 0.477 23 G N 0.257 109.275 108.800 0.364 0.000 2.682 23 G HA2 0.775 4.736 3.960 0.003 0.000 0.300 23 G HA3 0.775 4.736 3.960 0.003 0.000 0.300 23 G C -2.029 173.073 174.900 0.336 0.000 1.391 23 G CA -0.655 44.616 45.100 0.285 0.000 0.990 23 G HN 1.266 nan 8.290 nan 0.000 0.501 24 A N 1.455 124.490 122.820 0.358 0.000 2.517 24 A HA 0.763 5.085 4.320 0.003 0.000 0.297 24 A C -1.121 176.686 177.584 0.372 0.000 1.050 24 A CA -0.515 51.726 52.037 0.339 0.000 0.694 24 A CB 1.132 20.307 19.000 0.291 0.000 1.277 24 A HN 0.709 nan 8.150 nan 0.000 0.400 25 I N 2.229 122.997 120.570 0.330 0.000 2.404 25 I HA 0.436 4.608 4.170 0.003 0.000 0.293 25 I C -0.968 175.338 176.117 0.316 0.000 0.992 25 I CA -0.859 60.621 61.300 0.300 0.000 1.149 25 I CB 1.825 39.980 38.000 0.258 0.000 1.315 25 I HN 0.576 nan 8.210 nan 0.000 0.446 26 L N 7.405 128.796 121.223 0.279 0.000 2.313 26 L HA 0.548 4.890 4.340 0.003 0.000 0.283 26 L C -0.697 176.283 176.870 0.183 0.000 1.013 26 L CA -0.146 54.829 54.840 0.225 0.000 0.816 26 L CB 1.054 43.295 42.059 0.303 0.000 1.236 26 L HN 0.514 nan 8.230 nan 0.000 0.419 27 R N 4.317 124.921 120.500 0.173 0.000 2.513 27 R HA 0.236 4.578 4.340 0.003 0.000 0.301 27 R C -1.085 175.340 176.300 0.208 0.000 0.968 27 R CA -0.350 55.858 56.100 0.181 0.000 0.872 27 R CB 1.749 32.176 30.300 0.211 0.000 1.177 27 R HN 0.869 nan 8.270 nan 0.000 0.444 28 Y N 3.006 123.328 120.300 0.037 0.000 2.776 28 Y HA 0.309 4.861 4.550 0.003 0.000 0.151 28 Y C 0.452 176.363 175.900 0.018 0.000 0.896 28 Y CA -0.384 57.727 58.100 0.019 0.000 1.592 28 Y CB 0.806 39.276 38.460 0.016 0.000 1.111 28 Y HN 0.272 nan 8.280 nan 0.000 0.408 29 R N 1.016 121.281 120.500 -0.391 0.000 3.760 29 R HA 0.217 4.559 4.340 0.003 0.000 0.310 29 R C 0.085 176.285 176.300 -0.167 0.000 1.414 29 R CA 0.553 56.423 56.100 -0.383 0.000 1.410 29 R CB 0.449 30.376 30.300 -0.621 0.000 1.459 29 R HN 0.923 nan 8.270 nan 0.000 0.663 30 G N 0.914 109.680 108.800 -0.057 0.000 2.399 30 G HA2 -0.270 3.692 3.960 0.003 0.000 0.216 30 G HA3 -0.270 3.692 3.960 0.003 0.000 0.216 30 G C 0.185 175.089 174.900 0.006 0.000 1.096 30 G CA -0.694 44.391 45.100 -0.024 0.000 0.650 30 G HN 0.329 nan 8.290 nan 0.000 0.512 31 R N 1.788 122.295 120.500 0.012 0.000 2.697 31 R HA 0.366 4.708 4.340 0.003 0.000 0.265 31 R C 0.096 176.440 176.300 0.074 0.000 1.009 31 R CA 0.835 56.965 56.100 0.050 0.000 1.099 31 R CB 0.322 30.681 30.300 0.098 0.000 0.965 31 R HN 0.690 nan 8.270 nan 0.000 0.428 32 E N 1.513 121.743 120.200 0.050 0.000 2.274 32 E HA 0.256 4.608 4.350 0.003 0.000 0.269 32 E C -1.453 175.151 176.600 0.008 0.000 0.891 32 E CA -0.585 55.844 56.400 0.050 0.000 0.784 32 E CB 1.341 31.062 29.700 0.036 0.000 1.225 32 E HN 0.312 nan 8.360 nan 0.000 0.412 33 K N 2.235 122.640 120.400 0.009 0.000 2.235 33 K HA 0.416 4.738 4.320 0.003 0.000 0.266 33 K C -1.120 175.363 176.600 -0.196 0.000 0.980 33 K CA -0.419 55.789 56.287 -0.133 0.000 0.849 33 K CB 2.086 34.529 32.500 -0.096 0.000 1.098 33 K HN 0.345 nan 8.250 nan 0.000 0.445 34 T N 3.097 117.446 114.554 -0.342 0.000 2.823 34 T HA 0.533 4.885 4.350 0.003 0.000 0.279 34 T C -0.978 173.452 174.700 -0.449 0.000 0.998 34 T CA -0.477 61.490 62.100 -0.222 0.000 0.994 34 T CB 0.350 69.160 68.868 -0.097 0.000 0.960 34 T HN 0.211 nan 8.240 nan 0.000 0.448 35 F N 1.363 121.378 119.950 0.108 0.000 2.529 35 F HA 0.694 5.223 4.527 0.003 0.000 0.320 35 F C 0.498 176.390 175.800 0.153 0.000 1.118 35 F CA -0.665 57.428 58.000 0.156 0.000 0.915 35 F CB 2.263 41.395 39.000 0.221 0.000 1.161 35 F HN 0.481 nan 8.300 nan 0.000 0.445 36 S N 1.952 117.774 115.700 0.204 0.000 2.550 36 S HA 0.942 5.413 4.470 0.003 0.000 0.270 36 S C -1.626 172.765 174.600 -0.348 0.000 1.145 36 S CA -0.239 57.890 58.200 -0.118 0.000 0.852 36 S CB 1.687 64.844 63.200 -0.072 0.000 1.119 36 S HN 1.278 nan 8.310 nan 0.000 0.465 37 A N 1.382 123.803 122.820 -0.666 0.000 2.594 37 A HA 0.682 5.004 4.320 0.003 0.000 0.301 37 A C -0.415 176.874 177.584 -0.491 0.000 1.022 37 A CA -0.171 51.532 52.037 -0.557 0.000 0.738 37 A CB 0.364 19.080 19.000 -0.472 0.000 1.263 37 A HN 1.428 nan 8.150 nan 0.000 0.409 38 G N 0.042 108.596 108.800 -0.410 0.000 2.482 38 G HA2 0.689 4.651 3.960 0.003 0.000 0.317 38 G HA3 0.689 4.651 3.960 0.003 0.000 0.317 38 G C -1.517 173.132 174.900 -0.419 0.000 1.241 38 G CA -0.503 44.452 45.100 -0.242 0.000 0.967 38 G HN 0.627 nan 8.290 nan 0.000 0.482 39 Y N -0.344 119.941 120.300 -0.024 0.000 2.485 39 Y HA 0.391 4.942 4.550 0.003 0.000 0.345 39 Y C 1.739 177.637 175.900 -0.004 0.000 0.998 39 Y CA -0.409 57.691 58.100 -0.001 0.000 1.059 39 Y CB 2.399 40.869 38.460 0.017 0.000 1.234 39 Y HN 0.661 nan 8.280 nan 0.000 0.461 40 T N -1.408 113.231 114.554 0.141 0.000 2.857 40 T HA -0.014 4.337 4.350 0.003 0.000 0.266 40 T C 0.676 175.431 174.700 0.091 0.000 1.048 40 T CA 0.871 63.023 62.100 0.086 0.000 1.139 40 T CB 0.061 68.968 68.868 0.066 0.000 0.874 40 T HN 0.505 nan 8.240 nan 0.000 0.455 41 R N 0.327 120.900 120.500 0.122 0.000 2.539 41 R HA 0.554 4.895 4.340 0.003 0.000 0.295 41 R C -1.122 175.206 176.300 0.047 0.000 1.138 41 R CA -0.138 56.024 56.100 0.102 0.000 0.936 41 R CB 1.769 32.162 30.300 0.155 0.000 1.182 41 R HN 0.273 nan 8.270 nan 0.000 0.459 42 T N 0.601 115.072 114.554 -0.138 0.000 2.648 42 T HA 0.491 4.843 4.350 0.003 0.000 0.304 42 T C -1.260 173.145 174.700 -0.490 0.000 1.312 42 T CA -0.156 61.691 62.100 -0.422 0.000 1.023 42 T CB 1.335 70.058 68.868 -0.242 0.000 1.612 42 T HN 0.563 nan 8.240 nan 0.000 0.487 43 T N -0.387 113.861 114.554 -0.510 0.000 2.930 43 T HA 0.448 4.800 4.350 0.003 0.000 0.290 43 T C 0.896 175.462 174.700 -0.223 0.000 1.052 43 T CA -0.461 61.428 62.100 -0.353 0.000 1.017 43 T CB 1.573 70.210 68.868 -0.385 0.000 1.137 43 T HN 0.584 nan 8.240 nan 0.000 0.511 44 N N 0.866 119.472 118.700 -0.157 0.000 2.166 44 N HA -0.113 4.629 4.740 0.003 0.000 0.186 44 N C 1.656 177.097 175.510 -0.115 0.000 1.019 44 N CA 1.878 54.871 53.050 -0.095 0.000 0.856 44 N CB -0.361 38.092 38.487 -0.057 0.000 0.993 44 N HN 0.691 nan 8.380 nan 0.000 0.426 45 N N -0.323 118.244 118.700 -0.222 0.000 2.043 45 N HA -0.132 4.610 4.740 0.003 0.000 0.193 45 N C 1.646 177.027 175.510 -0.215 0.000 1.037 45 N CA 0.971 53.809 53.050 -0.353 0.000 0.851 45 N CB -0.071 37.884 38.487 -0.886 0.000 1.027 45 N HN 0.254 nan 8.380 nan 0.000 0.422 46 R N 0.337 120.696 120.500 -0.235 0.000 2.081 46 R HA -0.010 4.332 4.340 0.003 0.000 0.235 46 R C 2.147 178.352 176.300 -0.158 0.000 1.131 46 R CA 1.074 57.056 56.100 -0.197 0.000 0.960 46 R CB -0.165 29.995 30.300 -0.232 0.000 0.856 46 R HN 0.246 nan 8.270 nan 0.000 0.436 47 M N 0.839 120.369 119.600 -0.116 0.000 2.202 47 M HA -0.147 4.335 4.480 0.003 0.000 0.262 47 M C 1.686 178.003 176.300 0.029 0.000 1.063 47 M CA 1.593 56.888 55.300 -0.008 0.000 1.097 47 M CB -0.601 32.023 32.600 0.040 0.000 1.382 47 M HN 0.199 nan 8.290 nan 0.000 0.413 48 E N -0.374 119.834 120.200 0.013 0.000 2.216 48 E HA -0.042 4.310 4.350 0.003 0.000 0.192 48 E C 2.191 178.792 176.600 0.001 0.000 0.988 48 E CA 0.588 57.021 56.400 0.056 0.000 0.834 48 E CB 0.077 29.844 29.700 0.111 0.000 0.772 48 E HN 0.464 nan 8.360 nan 0.000 0.479 49 L N 0.274 121.449 121.223 -0.080 0.000 2.007 49 L HA -0.148 4.194 4.340 0.003 0.000 0.205 49 L C 2.619 179.364 176.870 -0.209 0.000 1.073 49 L CA 0.754 55.476 54.840 -0.198 0.000 0.744 49 L CB -0.295 41.552 42.059 -0.353 0.000 0.898 49 L HN 0.189 nan 8.230 nan 0.000 0.435 50 M N 0.311 119.765 119.600 -0.242 0.000 2.143 50 M HA -0.236 4.246 4.480 0.003 0.000 0.258 50 M C 2.180 178.145 176.300 -0.559 0.000 1.071 50 M CA 2.132 57.214 55.300 -0.364 0.000 1.088 50 M CB -0.554 31.846 32.600 -0.332 0.000 1.360 50 M HN 0.243 nan 8.290 nan 0.000 0.404 51 A N -0.812 121.767 122.820 -0.402 0.000 1.933 51 A HA 0.084 4.406 4.320 0.003 0.000 0.218 51 A C 2.328 179.792 177.584 -0.199 0.000 1.175 51 A CA 1.960 53.809 52.037 -0.313 0.000 0.628 51 A CB -1.258 17.767 19.000 0.042 0.000 0.814 51 A HN 0.632 nan 8.150 nan 0.000 0.444 52 A N -0.265 122.482 122.820 -0.122 0.000 1.929 52 A HA 0.051 4.373 4.320 0.003 0.000 0.216 52 A C 2.094 179.593 177.584 -0.141 0.000 1.176 52 A CA 1.213 53.208 52.037 -0.070 0.000 0.628 52 A CB -0.509 18.527 19.000 0.061 0.000 0.816 52 A HN 0.460 nan 8.150 nan 0.000 0.444 53 I N -0.506 119.956 120.570 -0.180 0.000 2.099 53 I HA -0.245 3.927 4.170 0.003 0.000 0.239 53 I C 2.407 178.375 176.117 -0.247 0.000 1.066 53 I CA 1.401 62.592 61.300 -0.182 0.000 1.324 53 I CB -0.388 37.495 38.000 -0.196 0.000 1.037 53 I HN 0.152 nan 8.210 nan 0.000 0.401 54 V N 0.983 120.682 119.914 -0.357 0.000 2.332 54 V HA -0.353 3.769 4.120 0.003 0.000 0.248 54 V C 2.651 178.374 176.094 -0.618 0.000 1.055 54 V CA 2.162 64.201 62.300 -0.435 0.000 1.038 54 V CB -1.038 30.494 31.823 -0.486 0.000 0.651 54 V HN 0.541 nan 8.190 nan 0.000 0.450 55 A N -0.594 121.895 122.820 -0.551 0.000 1.902 55 A HA -0.151 4.171 4.320 0.003 0.000 0.217 55 A C 2.212 179.575 177.584 -0.368 0.000 1.181 55 A CA 1.811 53.519 52.037 -0.547 0.000 0.623 55 A CB -0.509 18.353 19.000 -0.230 0.000 0.818 55 A HN 0.498 nan 8.150 nan 0.000 0.443 56 L N -0.659 120.407 121.223 -0.263 0.000 2.056 56 L HA -0.171 4.171 4.340 0.003 0.000 0.207 56 L C 2.355 179.153 176.870 -0.120 0.000 1.078 56 L CA 1.479 56.207 54.840 -0.187 0.000 0.749 56 L CB -0.522 41.474 42.059 -0.105 0.000 0.901 56 L HN 0.456 nan 8.230 nan 0.000 0.433 57 E N -0.032 120.085 120.200 -0.138 0.000 2.472 57 E HA -0.111 4.241 4.350 0.003 0.000 0.200 57 E C 1.851 178.398 176.600 -0.088 0.000 1.046 57 E CA 0.599 56.948 56.400 -0.084 0.000 0.871 57 E CB 0.000 29.645 29.700 -0.093 0.000 0.806 57 E HN 0.464 nan 8.360 nan 0.000 0.533 58 A N 0.722 123.450 122.820 -0.153 0.000 2.218 58 A HA 0.087 4.408 4.320 0.003 0.000 0.209 58 A C 0.880 178.460 177.584 -0.006 0.000 1.168 58 A CA -0.056 51.947 52.037 -0.057 0.000 0.804 58 A CB -0.044 18.930 19.000 -0.043 0.000 0.834 58 A HN 0.078 nan 8.150 nan 0.000 0.482 59 L N 0.329 121.527 121.223 -0.042 0.000 2.367 59 L HA 0.198 4.540 4.340 0.003 0.000 0.275 59 L C 0.834 177.707 176.870 0.006 0.000 1.129 59 L CA -0.600 54.217 54.840 -0.040 0.000 0.839 59 L CB 0.738 42.728 42.059 -0.116 0.000 1.133 59 L HN 0.051 nan 8.230 nan 0.000 0.453 60 K N 2.409 122.795 120.400 -0.023 0.000 2.374 60 K HA 0.166 4.488 4.320 0.003 0.000 0.196 60 K C 0.142 176.699 176.600 -0.072 0.000 1.023 60 K CA 0.266 56.531 56.287 -0.037 0.000 1.103 60 K CB 0.411 32.893 32.500 -0.031 0.000 0.848 60 K HN 0.650 nan 8.250 nan 0.000 0.528 61 E N -0.413 119.751 120.200 -0.061 0.000 2.456 61 E HA 0.253 4.605 4.350 0.003 0.000 0.276 61 E C -0.978 175.604 176.600 -0.030 0.000 0.981 61 E CA -0.839 55.493 56.400 -0.112 0.000 0.814 61 E CB 0.594 30.252 29.700 -0.070 0.000 1.382 61 E HN 0.052 nan 8.360 nan 0.000 0.459 62 H N -0.564 118.533 119.070 0.045 0.000 2.955 62 H HA 0.258 4.816 4.556 0.003 0.000 0.290 62 H C -0.471 174.938 175.328 0.136 0.000 1.047 62 H CA 0.076 56.169 56.048 0.075 0.000 1.484 62 H CB 0.386 30.142 29.762 -0.010 0.000 1.501 62 H HN 0.324 nan 8.280 nan 0.000 0.521 63 C N 2.526 122.090 119.300 0.439 0.000 2.771 63 C HA 0.305 4.767 4.460 0.003 0.000 0.333 63 C C 0.218 175.257 174.990 0.080 0.000 1.267 63 C CA -0.854 58.236 59.018 0.121 0.000 1.721 63 C CB 1.696 29.368 27.740 -0.114 0.000 2.222 63 C HN 0.796 nan 8.230 nan 0.000 0.485 64 E N 1.034 121.228 120.200 -0.011 0.000 2.092 64 E HA 0.535 4.887 4.350 0.003 0.000 0.271 64 E C -1.544 174.990 176.600 -0.112 0.000 0.919 64 E CA -0.091 56.285 56.400 -0.039 0.000 0.760 64 E CB 0.867 30.552 29.700 -0.025 0.000 1.106 64 E HN 0.519 nan 8.360 nan 0.000 0.408 65 V N 6.664 126.472 119.914 -0.177 0.000 2.398 65 V HA 0.316 4.438 4.120 0.003 0.000 0.286 65 V C 0.269 176.175 176.094 -0.312 0.000 1.026 65 V CA -0.818 61.324 62.300 -0.262 0.000 0.868 65 V CB 1.403 33.012 31.823 -0.357 0.000 0.982 65 V HN 0.708 nan 8.190 nan 0.000 0.443 66 I N 6.180 126.575 120.570 -0.292 0.000 2.307 66 I HA 0.457 4.629 4.170 0.003 0.000 0.287 66 I C -0.713 175.143 176.117 -0.434 0.000 1.054 66 I CA -0.264 60.842 61.300 -0.324 0.000 1.218 66 I CB 0.415 38.283 38.000 -0.220 0.000 1.398 66 I HN 0.591 nan 8.210 nan 0.000 0.475 67 L N 7.153 128.056 121.223 -0.533 0.000 2.264 67 L HA 0.412 4.754 4.340 0.003 0.000 0.289 67 L C -0.072 176.556 176.870 -0.403 0.000 1.044 67 L CA -0.151 54.367 54.840 -0.537 0.000 0.807 67 L CB 1.371 42.976 42.059 -0.757 0.000 1.192 67 L HN 0.668 nan 8.230 nan 0.000 0.425 68 S N 3.446 118.916 115.700 -0.383 0.000 2.437 68 S HA 0.655 5.127 4.470 0.003 0.000 0.305 68 S C -0.555 174.065 174.600 0.033 0.000 1.109 68 S CA -0.303 57.789 58.200 -0.180 0.000 1.099 68 S CB 1.375 64.453 63.200 -0.204 0.000 1.004 68 S HN 0.712 nan 8.310 nan 0.000 0.475 69 T N 2.165 116.805 114.554 0.144 0.000 2.982 69 T HA 0.334 4.686 4.350 0.003 0.000 0.321 69 T C -0.513 174.341 174.700 0.257 0.000 1.229 69 T CA -0.631 61.607 62.100 0.230 0.000 1.044 69 T CB 1.235 70.291 68.868 0.314 0.000 1.184 69 T HN 0.754 nan 8.240 nan 0.000 0.477 70 D N 1.832 122.337 120.400 0.176 0.000 2.349 70 D HA 0.081 4.723 4.640 0.003 0.000 0.214 70 D C 0.741 177.119 176.300 0.130 0.000 1.063 70 D CA -0.204 53.870 54.000 0.124 0.000 0.847 70 D CB 0.244 41.068 40.800 0.040 0.000 0.933 70 D HN 0.327 nan 8.370 nan 0.000 0.513 71 S N 0.538 116.345 115.700 0.179 0.000 2.498 71 S HA -0.008 4.464 4.470 0.003 0.000 0.281 71 S C 1.025 175.683 174.600 0.097 0.000 1.265 71 S CA -0.240 58.054 58.200 0.155 0.000 1.071 71 S CB 1.082 64.401 63.200 0.199 0.000 0.894 71 S HN 0.054 nan 8.310 nan 0.000 0.491 72 Q N 4.388 124.227 119.800 0.065 0.000 2.137 72 Q HA -0.004 4.338 4.340 0.003 0.000 0.198 72 Q C 1.515 177.529 176.000 0.024 0.000 0.960 72 Q CA 1.397 57.193 55.803 -0.012 0.000 0.847 72 Q CB -0.437 28.307 28.738 0.010 0.000 0.915 72 Q HN 0.925 nan 8.270 nan 0.000 0.448 73 Y N 1.000 121.324 120.300 0.040 0.000 2.145 73 Y HA -0.224 4.328 4.550 0.004 0.000 0.286 73 Y C 1.967 178.004 175.900 0.228 0.000 1.145 73 Y CA 1.287 59.474 58.100 0.144 0.000 1.148 73 Y CB -0.272 38.294 38.460 0.178 0.000 0.981 73 Y HN -0.085 nan 8.280 nan 0.000 0.507 74 V N 0.978 120.985 119.914 0.154 0.000 2.358 74 V HA -0.277 3.845 4.120 0.003 0.000 0.246 74 V C 2.575 178.613 176.094 -0.093 0.000 1.047 74 V CA 2.187 64.575 62.300 0.146 0.000 1.035 74 V CB -0.745 31.189 31.823 0.185 0.000 0.658 74 V HN 0.338 nan 8.190 nan 0.000 0.452 75 R N -0.152 120.132 120.500 -0.360 0.000 2.083 75 R HA -0.230 4.112 4.340 0.003 0.000 0.237 75 R C 2.421 178.237 176.300 -0.807 0.000 1.137 75 R CA 2.100 57.538 56.100 -1.105 0.000 0.951 75 R CB -0.219 29.350 30.300 -1.220 0.000 0.851 75 R HN 0.603 nan 8.270 nan 0.000 0.434 76 Q N -1.258 118.217 119.800 -0.542 0.000 2.119 76 Q HA -0.085 4.257 4.340 0.003 0.000 0.201 76 Q C 2.039 177.623 176.000 -0.694 0.000 0.972 76 Q CA 1.340 56.784 55.803 -0.598 0.000 0.847 76 Q CB -0.097 28.372 28.738 -0.448 0.000 0.903 76 Q HN 0.528 nan 8.270 nan 0.000 0.433 77 G N 0.921 109.440 108.800 -0.467 0.000 2.402 77 G HA2 -0.179 3.783 3.960 0.003 0.000 0.216 77 G HA3 -0.179 3.783 3.960 0.003 0.000 0.216 77 G C 1.391 175.941 174.900 -0.583 0.000 1.162 77 G CA 0.355 45.085 45.100 -0.617 0.000 0.777 77 G HN 0.126 nan 8.290 nan 0.000 0.539 78 I N 2.008 122.376 120.570 -0.335 0.000 2.133 78 I HA -0.107 4.065 4.170 0.003 0.000 0.238 78 I C 3.037 178.954 176.117 -0.334 0.000 1.074 78 I CA 1.994 63.136 61.300 -0.263 0.000 1.342 78 I CB -1.517 36.267 38.000 -0.359 0.000 1.053 78 I HN 0.339 nan 8.210 nan 0.000 0.404 79 T N -2.075 112.214 114.554 -0.441 0.000 3.160 79 T HA -0.010 4.342 4.350 0.003 0.000 0.257 79 T C 1.378 175.795 174.700 -0.472 0.000 1.147 79 T CA 0.796 62.663 62.100 -0.389 0.000 1.064 79 T CB 0.105 68.722 68.868 -0.419 0.000 0.949 79 T HN 0.447 nan 8.240 nan 0.000 0.526 80 Q N -1.702 117.708 119.800 -0.650 0.000 2.519 80 Q HA 0.265 4.607 4.340 0.003 0.000 0.248 80 Q C 1.032 176.543 176.000 -0.815 0.000 0.804 80 Q CA -0.252 55.042 55.803 -0.849 0.000 0.979 80 Q CB 0.652 28.545 28.738 -1.408 0.000 1.282 80 Q HN 0.515 nan 8.270 nan 0.000 0.558 81 W N -0.115 120.722 121.300 -0.771 0.000 2.835 81 W HA 0.359 5.020 4.660 0.003 0.000 0.278 81 W C 1.577 177.310 176.519 -1.311 0.000 1.075 81 W CA -0.491 56.139 57.345 -1.192 0.000 1.439 81 W CB -0.080 28.251 29.460 -1.882 0.000 0.927 81 W HN 0.072 nan 8.180 nan 0.000 0.604 82 I N 0.977 121.115 120.570 -0.720 0.000 2.264 82 I HA -0.384 3.788 4.170 0.003 0.000 0.248 82 I C 2.636 178.667 176.117 -0.144 0.000 1.111 82 I CA 2.119 63.257 61.300 -0.269 0.000 1.382 82 I CB -0.157 37.871 38.000 0.047 0.000 1.060 82 I HN -0.088 nan 8.210 nan 0.000 0.418 83 H N 1.367 120.313 119.070 -0.207 0.000 2.293 83 H HA -0.185 4.372 4.556 0.003 0.000 0.300 83 H C 2.059 177.269 175.328 -0.196 0.000 1.082 83 H CA 2.429 58.388 56.048 -0.148 0.000 1.308 83 H CB -0.161 29.528 29.762 -0.121 0.000 1.375 83 H HN 0.345 nan 8.280 nan 0.000 0.495 84 N N -0.118 118.447 118.700 -0.224 0.000 2.069 84 N HA -0.190 4.552 4.740 0.003 0.000 0.191 84 N C 1.846 177.203 175.510 -0.254 0.000 1.031 84 N CA 1.276 54.180 53.050 -0.243 0.000 0.852 84 N CB -0.587 37.805 38.487 -0.157 0.000 1.018 84 N HN 0.482 nan 8.380 nan 0.000 0.423 85 W N 2.077 123.156 121.300 -0.369 0.000 2.318 85 W HA -0.078 4.584 4.660 0.003 0.000 0.313 85 W C 2.276 178.190 176.519 -1.008 0.000 1.221 85 W CA 0.593 57.599 57.345 -0.565 0.000 1.266 85 W CB -0.915 28.237 29.460 -0.512 0.000 1.150 85 W HN 0.076 nan 8.180 nan 0.000 0.496 86 K N 0.396 120.259 120.400 -0.894 0.000 2.063 86 K HA -0.128 4.194 4.320 0.003 0.000 0.208 86 K C 2.070 178.337 176.600 -0.556 0.000 1.048 86 K CA 1.731 57.439 56.287 -0.965 0.000 0.928 86 K CB -0.772 31.438 32.500 -0.483 0.000 0.713 86 K HN 0.059 nan 8.250 nan 0.000 0.442 87 A N 1.528 124.083 122.820 -0.442 0.000 1.898 87 A HA -0.130 4.192 4.320 0.003 0.000 0.216 87 A C 1.720 179.175 177.584 -0.216 0.000 1.181 87 A CA 1.112 52.967 52.037 -0.303 0.000 0.620 87 A CB -0.284 18.532 19.000 -0.308 0.000 0.819 87 A HN 0.326 nan 8.150 nan 0.000 0.442 88 R N -0.477 119.897 120.500 -0.211 0.000 2.346 88 R HA 0.220 4.562 4.340 0.003 0.000 0.225 88 R C 0.887 177.117 176.300 -0.117 0.000 0.987 88 R CA 0.494 56.519 56.100 -0.125 0.000 1.106 88 R CB -0.637 29.621 30.300 -0.071 0.000 1.090 88 R HN 0.682 nan 8.270 nan 0.000 0.502 89 G N 1.421 110.110 108.800 -0.185 0.000 2.246 89 G HA2 -0.270 3.692 3.960 0.003 0.000 0.273 89 G HA3 -0.270 3.692 3.960 0.003 0.000 0.273 89 G C -0.106 174.823 174.900 0.048 0.000 1.055 89 G CA 0.181 45.236 45.100 -0.074 0.000 0.851 89 G HN 0.635 nan 8.290 nan 0.000 0.500 90 W N -2.237 119.069 121.300 0.010 0.000 3.904 90 W HA -0.240 4.422 4.660 0.003 0.000 0.312 90 W C 1.151 177.589 176.519 -0.135 0.000 1.159 90 W CA 1.254 58.562 57.345 -0.062 0.000 0.704 90 W CB -1.527 27.901 29.460 -0.055 0.000 2.209 90 W HN 0.586 nan 8.180 nan 0.000 1.468 91 K N -0.310 120.112 120.400 0.037 0.000 2.211 91 K HA 0.634 4.956 4.320 0.003 0.000 0.237 91 K C 0.943 177.523 176.600 -0.033 0.000 1.002 91 K CA -0.216 56.068 56.287 -0.006 0.000 0.885 91 K CB 1.242 33.745 32.500 0.004 0.000 1.136 91 K HN -0.071 nan 8.250 nan 0.000 0.448 92 T N -2.386 112.140 114.554 -0.046 0.000 2.849 92 T HA 0.332 4.684 4.350 0.003 0.000 0.276 92 T C 1.360 176.044 174.700 -0.028 0.000 0.971 92 T CA -0.293 61.782 62.100 -0.043 0.000 0.949 92 T CB 1.165 69.994 68.868 -0.065 0.000 1.093 92 T HN 0.528 nan 8.240 nan 0.000 0.545 93 A N 1.145 123.947 122.820 -0.030 0.000 1.917 93 A HA -0.114 4.208 4.320 0.003 0.000 0.219 93 A C 1.633 179.204 177.584 -0.022 0.000 1.182 93 A CA 1.977 53.999 52.037 -0.025 0.000 0.633 93 A CB -1.197 17.788 19.000 -0.026 0.000 0.819 93 A HN 0.971 nan 8.150 nan 0.000 0.448 94 D N -1.465 118.920 120.400 -0.024 0.000 2.561 94 D HA 0.121 4.763 4.640 0.003 0.000 0.232 94 D C -0.159 176.129 176.300 -0.020 0.000 1.198 94 D CA -0.176 53.812 54.000 -0.020 0.000 0.826 94 D CB -0.190 40.598 40.800 -0.020 0.000 0.992 94 D HN 0.190 nan 8.370 nan 0.000 0.490 95 K N 0.166 120.555 120.400 -0.019 0.000 3.071 95 K HA -0.202 4.120 4.320 0.003 0.000 0.265 95 K C -0.474 176.115 176.600 -0.018 0.000 1.060 95 K CA 0.669 56.946 56.287 -0.016 0.000 0.767 95 K CB -1.951 30.543 32.500 -0.011 0.000 1.241 95 K HN 0.531 nan 8.250 nan 0.000 0.486 96 K N 0.305 120.688 120.400 -0.027 0.000 2.156 96 K HA 0.407 4.729 4.320 0.003 0.000 0.254 96 K C -2.560 174.014 176.600 -0.042 0.000 0.950 96 K CA -2.256 54.012 56.287 -0.032 0.000 0.849 96 K CB 1.371 33.850 32.500 -0.036 0.000 1.100 96 K HN -0.254 nan 8.250 nan 0.000 0.434 97 P HA -0.108 nan 4.420 nan 0.000 0.264 97 P C -0.216 177.026 177.300 -0.095 0.000 1.183 97 P CA -0.231 62.841 63.100 -0.047 0.000 0.763 97 P CB 0.365 32.042 31.700 -0.039 0.000 0.807 98 V N 1.028 120.846 119.914 -0.160 0.000 2.881 98 V HA 0.233 4.354 4.120 0.003 0.000 0.303 98 V C 0.517 176.497 176.094 -0.189 0.000 1.070 98 V CA -0.730 61.392 62.300 -0.296 0.000 1.074 98 V CB 0.404 31.785 31.823 -0.737 0.000 1.012 98 V HN 0.380 nan 8.190 nan 0.000 0.482 99 K N 3.059 123.376 120.400 -0.138 0.000 2.448 99 K HA 0.016 4.338 4.320 0.003 0.000 0.278 99 K C 0.364 177.031 176.600 0.112 0.000 1.009 99 K CA 0.559 56.852 56.287 0.009 0.000 0.995 99 K CB -0.129 32.420 32.500 0.081 0.000 0.917 99 K HN 1.009 nan 8.250 nan 0.000 0.481 100 N N 1.627 120.393 118.700 0.110 0.000 2.708 100 N HA -0.214 4.528 4.740 0.003 0.000 0.249 100 N C 0.763 176.350 175.510 0.128 0.000 1.097 100 N CA 0.888 54.012 53.050 0.123 0.000 0.710 100 N CB -1.714 36.884 38.487 0.185 0.000 1.032 100 N HN 0.471 nan 8.380 nan 0.000 0.551 101 V N 1.247 121.175 119.914 0.023 0.000 2.332 101 V HA -0.306 3.815 4.120 0.003 0.000 0.248 101 V C 2.261 178.253 176.094 -0.169 0.000 1.055 101 V CA 2.816 65.071 62.300 -0.074 0.000 1.038 101 V CB -0.170 31.581 31.823 -0.119 0.000 0.651 101 V HN 0.538 nan 8.190 nan 0.000 0.450 102 D N -0.314 120.008 120.400 -0.131 0.000 2.172 102 D HA -0.269 4.373 4.640 0.003 0.000 0.196 102 D C 2.030 178.233 176.300 -0.162 0.000 0.999 102 D CA 2.269 56.180 54.000 -0.148 0.000 0.856 102 D CB -0.572 40.171 40.800 -0.096 0.000 0.934 102 D HN 0.533 nan 8.370 nan 0.000 0.453 103 L N -1.523 119.611 121.223 -0.149 0.000 2.102 103 L HA 0.036 4.378 4.340 0.003 0.000 0.202 103 L C 2.728 179.471 176.870 -0.213 0.000 1.076 103 L CA 0.611 55.327 54.840 -0.206 0.000 0.761 103 L CB -0.584 41.315 42.059 -0.268 0.000 0.921 103 L HN 0.036 nan 8.230 nan 0.000 0.444 104 W N 0.813 122.057 121.300 -0.094 0.000 2.350 104 W HA -0.199 4.463 4.660 0.003 0.000 0.289 104 W C 2.743 179.119 176.519 -0.238 0.000 1.215 104 W CA 0.885 58.217 57.345 -0.023 0.000 1.236 104 W CB -0.175 29.357 29.460 0.120 0.000 1.130 104 W HN 0.203 nan 8.180 nan 0.000 0.541 105 Q N -0.193 119.359 119.800 -0.414 0.000 2.079 105 Q HA -0.143 4.199 4.340 0.003 0.000 0.200 105 Q C 2.226 178.117 176.000 -0.181 0.000 0.974 105 Q CA 1.173 56.615 55.803 -0.600 0.000 0.840 105 Q CB -0.376 27.904 28.738 -0.762 0.000 0.898 105 Q HN 0.335 nan 8.270 nan 0.000 0.430 106 R N 0.174 120.588 120.500 -0.144 0.000 2.115 106 R HA -0.127 4.214 4.340 0.003 0.000 0.230 106 R C 2.241 178.531 176.300 -0.016 0.000 1.111 106 R CA 0.752 56.805 56.100 -0.077 0.000 0.976 106 R CB -0.189 30.052 30.300 -0.099 0.000 0.870 106 R HN 0.161 nan 8.270 nan 0.000 0.445 107 L N 1.064 122.293 121.223 0.011 0.000 2.023 107 L HA -0.137 4.205 4.340 0.003 0.000 0.205 107 L C 1.693 178.684 176.870 0.202 0.000 1.073 107 L CA 2.064 56.960 54.840 0.093 0.000 0.745 107 L CB -0.669 41.454 42.059 0.106 0.000 0.900 107 L HN 0.047 nan 8.230 nan 0.000 0.435 108 D N -0.652 119.920 120.400 0.287 0.000 2.149 108 D HA -0.262 4.380 4.640 0.003 0.000 0.194 108 D C 2.079 178.524 176.300 0.241 0.000 1.001 108 D CA 1.664 55.882 54.000 0.364 0.000 0.849 108 D CB -0.033 41.101 40.800 0.556 0.000 0.939 108 D HN 0.500 nan 8.370 nan 0.000 0.449 109 A N 0.543 123.457 122.820 0.156 0.000 1.851 109 A HA -0.015 4.306 4.320 0.003 0.000 0.216 109 A C 2.458 180.096 177.584 0.090 0.000 1.195 109 A CA 2.483 54.583 52.037 0.105 0.000 0.622 109 A CB -1.389 17.643 19.000 0.053 0.000 0.831 109 A HN 0.358 nan 8.150 nan 0.000 0.444 110 A N -0.347 122.524 122.820 0.085 0.000 1.908 110 A HA -0.109 4.213 4.320 0.003 0.000 0.218 110 A C 2.208 179.880 177.584 0.147 0.000 1.181 110 A CA 1.649 53.744 52.037 0.097 0.000 0.627 110 A CB -0.699 18.344 19.000 0.072 0.000 0.818 110 A HN 0.500 nan 8.150 nan 0.000 0.445 111 L N -0.811 120.512 121.223 0.167 0.000 1.989 111 L HA -0.174 4.168 4.340 0.003 0.000 0.211 111 L C 2.792 179.743 176.870 0.135 0.000 1.071 111 L CA 1.322 56.273 54.840 0.184 0.000 0.749 111 L CB -1.017 41.207 42.059 0.275 0.000 0.890 111 L HN 0.501 nan 8.230 nan 0.000 0.431 112 G N -1.241 107.632 108.800 0.122 0.000 2.527 112 G HA2 -0.214 3.748 3.960 0.003 0.000 0.219 112 G HA3 -0.214 3.748 3.960 0.003 0.000 0.219 112 G C 1.492 176.389 174.900 -0.005 0.000 1.117 112 G CA 0.172 45.316 45.100 0.073 0.000 0.759 112 G HN 0.324 nan 8.290 nan 0.000 0.556 113 Q N -0.215 119.542 119.800 -0.072 0.000 2.311 113 Q HA 0.047 4.389 4.340 0.003 0.000 0.203 113 Q C 0.429 176.129 176.000 -0.500 0.000 0.954 113 Q CA 0.795 56.421 55.803 -0.294 0.000 0.885 113 Q CB 0.190 28.614 28.738 -0.523 0.000 0.963 113 Q HN 0.619 nan 8.270 nan 0.000 0.471 114 H N -1.284 117.822 119.070 0.060 0.000 2.941 114 H HA 0.331 4.889 4.556 0.003 0.000 0.344 114 H C -0.848 174.461 175.328 -0.031 0.000 1.235 114 H CA -0.841 55.217 56.048 0.017 0.000 1.149 114 H CB 0.962 30.707 29.762 -0.029 0.000 1.885 114 H HN -0.172 nan 8.280 nan 0.000 0.558 115 Q N 1.809 121.663 119.800 0.092 0.000 2.377 115 Q HA 0.265 4.607 4.340 0.003 0.000 0.249 115 Q C -0.988 174.982 176.000 -0.050 0.000 1.005 115 Q CA -0.325 55.483 55.803 0.008 0.000 0.912 115 Q CB -0.150 28.584 28.738 -0.006 0.000 1.223 115 Q HN 0.330 nan 8.270 nan 0.000 0.459 116 I N 3.617 124.133 120.570 -0.091 0.000 2.385 116 I HA 0.348 4.520 4.170 0.003 0.000 0.294 116 I C -0.096 175.854 176.117 -0.279 0.000 0.988 116 I CA -0.395 60.741 61.300 -0.275 0.000 1.265 116 I CB 1.417 39.193 38.000 -0.374 0.000 1.388 116 I HN 0.617 nan 8.210 nan 0.000 0.480 117 K N 6.579 126.741 120.400 -0.396 0.000 2.604 117 K HA 0.311 4.633 4.320 0.003 0.000 0.247 117 K C -1.700 174.658 176.600 -0.403 0.000 0.956 117 K CA -0.477 55.650 56.287 -0.267 0.000 0.896 117 K CB 0.931 33.324 32.500 -0.180 0.000 1.131 117 K HN 0.387 nan 8.250 nan 0.000 0.440 118 W N 2.664 123.762 121.300 -0.337 0.000 2.272 118 W HA 0.220 4.881 4.660 0.003 0.000 0.318 118 W C 0.228 176.300 176.519 -0.745 0.000 1.255 118 W CA -0.349 56.587 57.345 -0.681 0.000 1.200 118 W CB 0.879 29.679 29.460 -1.100 0.000 1.170 118 W HN 0.484 nan 8.180 nan 0.000 0.549 119 E N 3.308 123.223 120.200 -0.476 0.000 2.207 119 E HA 0.211 4.563 4.350 0.003 0.000 0.250 119 E C -1.477 174.976 176.600 -0.244 0.000 0.890 119 E CA -0.709 55.516 56.400 -0.293 0.000 0.749 119 E CB 0.450 30.065 29.700 -0.141 0.000 1.193 119 E HN 0.457 nan 8.360 nan 0.000 0.423 120 W N 4.007 125.375 121.300 0.113 0.000 2.322 120 W HA 0.364 5.026 4.660 0.003 0.000 0.307 120 W C -0.160 176.375 176.519 0.026 0.000 1.220 120 W CA -0.776 56.607 57.345 0.063 0.000 1.210 120 W CB 0.853 30.326 29.460 0.021 0.000 1.223 120 W HN 0.130 nan 8.180 nan 0.000 0.511 121 V N 3.913 123.949 119.914 0.202 0.000 3.093 121 V HA 0.513 4.634 4.120 0.003 0.000 0.320 121 V C 0.033 176.132 176.094 0.007 0.000 1.093 121 V CA -1.474 60.821 62.300 -0.009 0.000 1.016 121 V CB 1.857 33.514 31.823 -0.276 0.000 1.096 121 V HN 0.401 nan 8.190 nan 0.000 0.452 122 K N 1.822 122.194 120.400 -0.047 0.000 2.575 122 K HA 0.542 4.864 4.320 0.003 0.000 0.236 122 K C 0.295 176.854 176.600 -0.069 0.000 0.976 122 K CA 0.170 56.442 56.287 -0.025 0.000 0.985 122 K CB 0.771 33.279 32.500 0.015 0.000 1.198 122 K HN 1.090 nan 8.250 nan 0.000 0.464 123 G N 3.563 112.301 108.800 -0.103 0.000 2.549 123 G HA2 -0.378 3.584 3.960 0.003 0.000 0.338 123 G HA3 -0.378 3.584 3.960 0.003 0.000 0.338 123 G C -0.251 174.589 174.900 -0.101 0.000 1.342 123 G CA 0.677 45.671 45.100 -0.178 0.000 0.935 123 G HN 1.044 nan 8.290 nan 0.000 0.534 124 H N -1.456 117.651 119.070 0.061 0.000 3.444 124 H HA 0.458 5.016 4.556 0.003 0.000 0.224 124 H C 0.709 176.104 175.328 0.111 0.000 1.034 124 H CA 0.158 56.254 56.048 0.081 0.000 1.416 124 H CB -0.511 29.288 29.762 0.060 0.000 1.591 124 H HN 1.235 nan 8.280 nan 0.000 0.522 125 A N 3.015 126.028 122.820 0.321 0.000 2.568 125 A HA 0.555 4.877 4.320 0.003 0.000 0.287 125 A C 1.360 179.159 177.584 0.359 0.000 0.967 125 A CA -0.276 51.975 52.037 0.357 0.000 1.004 125 A CB -0.631 18.598 19.000 0.382 0.000 1.233 125 A HN 1.384 nan 8.150 nan 0.000 0.513 126 G N 0.629 109.580 108.800 0.252 0.000 2.351 126 G HA2 -0.211 3.751 3.960 0.003 0.000 0.297 126 G HA3 -0.211 3.751 3.960 0.003 0.000 0.297 126 G C -0.464 174.388 174.900 -0.081 0.000 1.054 126 G CA 0.460 45.603 45.100 0.072 0.000 1.123 126 G HN 0.805 nan 8.290 nan 0.000 0.512 127 H N -0.369 118.725 119.070 0.039 0.000 2.541 127 H HA 0.378 4.936 4.556 0.003 0.000 0.246 127 H C -1.245 174.050 175.328 -0.055 0.000 1.341 127 H CA -1.677 54.381 56.048 0.016 0.000 1.469 127 H CB 1.121 30.931 29.762 0.080 0.000 1.472 127 H HN 0.151 nan 8.280 nan 0.000 0.503 128 P HA -0.297 nan 4.420 nan 0.000 0.219 128 P C 1.189 178.400 177.300 -0.148 0.000 1.159 128 P CA 1.652 64.700 63.100 -0.087 0.000 0.944 128 P CB 0.554 32.182 31.700 -0.120 0.000 0.792 129 E N -1.274 118.709 120.200 -0.361 0.000 2.110 129 E HA -0.160 4.192 4.350 0.003 0.000 0.193 129 E C 1.739 178.209 176.600 -0.217 0.000 0.988 129 E CA 1.352 57.451 56.400 -0.501 0.000 0.804 129 E CB -0.964 27.881 29.700 -1.425 0.000 0.745 129 E HN 0.371 nan 8.360 nan 0.000 0.458 130 N N 0.187 118.841 118.700 -0.076 0.000 2.188 130 N HA -0.123 4.619 4.740 0.003 0.000 0.184 130 N C 1.460 177.027 175.510 0.095 0.000 1.018 130 N CA 1.058 54.189 53.050 0.135 0.000 0.858 130 N CB -0.007 38.600 38.487 0.200 0.000 0.989 130 N HN 0.038 nan 8.380 nan 0.000 0.426 131 E N 0.337 120.578 120.200 0.069 0.000 2.107 131 E HA -0.027 4.325 4.350 0.003 0.000 0.191 131 E C 1.843 178.469 176.600 0.044 0.000 0.982 131 E CA 0.559 56.998 56.400 0.064 0.000 0.809 131 E CB -0.050 29.689 29.700 0.065 0.000 0.756 131 E HN 0.214 nan 8.360 nan 0.000 0.459 132 R N -0.339 120.171 120.500 0.016 0.000 2.127 132 R HA -0.110 4.232 4.340 0.003 0.000 0.238 132 R C 1.911 178.235 176.300 0.040 0.000 1.134 132 R CA 1.510 57.617 56.100 0.011 0.000 0.975 132 R CB -0.480 29.806 30.300 -0.024 0.000 0.865 132 R HN 0.229 nan 8.270 nan 0.000 0.447 133 C N -0.370 118.971 119.300 0.068 0.000 2.457 133 C HA 0.093 4.555 4.460 0.003 0.000 0.278 133 C C 2.815 177.864 174.990 0.098 0.000 1.309 133 C CA 0.581 59.665 59.018 0.110 0.000 1.735 133 C CB -0.883 26.955 27.740 0.163 0.000 1.992 133 C HN 0.706 nan 8.230 nan 0.000 0.493 134 A N 0.702 123.573 122.820 0.086 0.000 1.917 134 A HA -0.209 4.113 4.320 0.003 0.000 0.219 134 A C 2.063 179.681 177.584 0.057 0.000 1.182 134 A CA 1.869 53.950 52.037 0.074 0.000 0.633 134 A CB -0.416 18.624 19.000 0.068 0.000 0.819 134 A HN 0.588 nan 8.150 nan 0.000 0.448 135 E N -0.111 120.117 120.200 0.047 0.000 2.072 135 E HA -0.077 4.275 4.350 0.003 0.000 0.190 135 E C 2.086 178.701 176.600 0.025 0.000 0.982 135 E CA 0.703 57.122 56.400 0.032 0.000 0.803 135 E CB -0.480 29.234 29.700 0.023 0.000 0.755 135 E HN 0.677 nan 8.360 nan 0.000 0.453 136 L N 0.544 121.787 121.223 0.033 0.000 2.042 136 L HA -0.193 4.149 4.340 0.003 0.000 0.210 136 L C 2.472 179.348 176.870 0.010 0.000 1.076 136 L CA 1.260 56.113 54.840 0.023 0.000 0.749 136 L CB -0.462 41.626 42.059 0.048 0.000 0.893 136 L HN 0.075 nan 8.230 nan 0.000 0.432 137 A N -0.128 122.717 122.820 0.041 0.000 1.873 137 A HA -0.238 4.084 4.320 0.003 0.000 0.215 137 A C 2.404 180.000 177.584 0.019 0.000 1.186 137 A CA 1.709 53.770 52.037 0.040 0.000 0.616 137 A CB -0.526 18.528 19.000 0.089 0.000 0.823 137 A HN 0.328 nan 8.150 nan 0.000 0.442 138 R N -0.484 120.030 120.500 0.025 0.000 2.075 138 R HA -0.060 4.282 4.340 0.003 0.000 0.232 138 R C 2.293 178.594 176.300 0.001 0.000 1.126 138 R CA 1.366 57.476 56.100 0.016 0.000 0.963 138 R CB -0.376 29.937 30.300 0.021 0.000 0.858 138 R HN 0.441 nan 8.270 nan 0.000 0.435 139 A N 0.692 123.509 122.820 -0.004 0.000 1.902 139 A HA -0.097 4.225 4.320 0.003 0.000 0.217 139 A C 2.349 179.914 177.584 -0.033 0.000 1.181 139 A CA 1.638 53.665 52.037 -0.016 0.000 0.623 139 A CB -0.821 18.169 19.000 -0.017 0.000 0.818 139 A HN 0.522 nan 8.150 nan 0.000 0.443 140 A N -0.085 122.706 122.820 -0.048 0.000 1.908 140 A HA 0.137 4.459 4.320 0.003 0.000 0.218 140 A C 2.431 179.978 177.584 -0.061 0.000 1.181 140 A CA 2.063 54.050 52.037 -0.085 0.000 0.627 140 A CB -0.990 17.924 19.000 -0.143 0.000 0.818 140 A HN 1.149 nan 8.150 nan 0.000 0.445 141 A N -1.443 121.361 122.820 -0.026 0.000 2.172 141 A HA 0.019 4.341 4.320 0.003 0.000 0.216 141 A C 1.857 179.436 177.584 -0.009 0.000 1.154 141 A CA 1.493 53.527 52.037 -0.004 0.000 0.701 141 A CB -0.367 18.641 19.000 0.014 0.000 0.789 141 A HN 0.426 nan 8.150 nan 0.000 0.465 142 M N -0.986 118.604 119.600 -0.016 0.000 2.502 142 M HA 0.135 4.617 4.480 0.003 0.000 0.243 142 M C 0.649 176.936 176.300 -0.022 0.000 1.130 142 M CA 0.528 55.820 55.300 -0.014 0.000 1.055 142 M CB -0.955 31.638 32.600 -0.011 0.000 1.457 142 M HN 0.581 nan 8.290 nan 0.000 0.488 143 N N 1.492 120.170 118.700 -0.036 0.000 2.687 143 N HA 0.170 4.912 4.740 0.003 0.000 0.275 143 N C -2.744 172.724 175.510 -0.070 0.000 1.789 143 N CA -0.909 52.113 53.050 -0.047 0.000 0.806 143 N CB 1.618 40.075 38.487 -0.050 0.000 1.256 143 N HN -0.069 nan 8.380 nan 0.000 0.500 144 P HA 0.115 nan 4.420 nan 0.000 0.276 144 P C 0.350 177.589 177.300 -0.101 0.000 1.235 144 P CA 0.177 63.223 63.100 -0.090 0.000 0.772 144 P CB 1.536 33.216 31.700 -0.034 0.000 0.871 145 T N 0.321 114.777 114.554 -0.164 0.000 3.043 145 T HA 0.346 4.698 4.350 0.003 0.000 0.272 145 T C 0.489 175.107 174.700 -0.137 0.000 0.990 145 T CA -0.071 61.952 62.100 -0.129 0.000 0.897 145 T CB -0.047 68.749 68.868 -0.120 0.000 1.111 145 T HN 0.215 nan 8.240 nan 0.000 0.529 146 L N 1.373 122.466 121.223 -0.216 0.000 2.327 146 L HA 0.656 4.998 4.340 0.003 0.000 0.258 146 L C -0.708 176.168 176.870 0.011 0.000 1.024 146 L CA -1.290 53.461 54.840 -0.149 0.000 0.825 146 L CB 2.455 44.347 42.059 -0.279 0.000 1.386 146 L HN 0.254 nan 8.230 nan 0.000 0.417 147 E N -0.832 119.453 120.200 0.142 0.000 2.202 147 E HA 0.229 4.581 4.350 0.003 0.000 0.272 147 E C -1.161 175.649 176.600 0.351 0.000 0.951 147 E CA -0.775 55.760 56.400 0.225 0.000 0.813 147 E CB 1.928 31.704 29.700 0.127 0.000 1.151 147 E HN 0.387 nan 8.360 nan 0.000 0.398 148 D N 3.145 123.724 120.400 0.298 0.000 2.551 148 D HA -0.010 4.632 4.640 0.003 0.000 0.223 148 D C 0.951 177.317 176.300 0.109 0.000 1.144 148 D CA 0.014 54.084 54.000 0.116 0.000 1.025 148 D CB 0.201 40.974 40.800 -0.045 0.000 1.085 148 D HN 0.619 nan 8.370 nan 0.000 0.506 149 T N -0.906 113.710 114.554 0.102 0.000 2.848 149 T HA -0.160 4.192 4.350 0.003 0.000 0.269 149 T C 1.815 176.534 174.700 0.032 0.000 1.081 149 T CA 1.150 63.287 62.100 0.061 0.000 1.125 149 T CB -0.175 68.725 68.868 0.054 0.000 0.848 149 T HN 0.282 nan 8.240 nan 0.000 0.503 150 G N -0.529 108.287 108.800 0.026 0.000 2.683 150 G HA2 0.093 4.055 3.960 0.003 0.000 0.213 150 G HA3 0.093 4.055 3.960 0.003 0.000 0.213 150 G C 0.274 175.201 174.900 0.046 0.000 1.142 150 G CA -0.483 44.622 45.100 0.008 0.000 0.793 150 G HN 0.719 nan 8.290 nan 0.000 0.534 151 Y N 1.829 122.088 120.300 -0.067 0.000 2.496 151 Y HA 0.265 4.817 4.550 0.003 0.000 0.334 151 Y C 0.345 176.221 175.900 -0.040 0.000 1.080 151 Y CA -0.987 57.076 58.100 -0.062 0.000 1.355 151 Y CB 0.706 39.127 38.460 -0.065 0.000 1.193 151 Y HN -0.012 nan 8.280 nan 0.000 0.523 152 Q N 7.023 126.594 119.800 -0.382 0.000 2.402 152 Q HA 0.144 4.486 4.340 0.003 0.000 0.238 152 Q C -0.946 174.546 176.000 -0.847 0.000 1.126 152 Q CA -0.210 55.327 55.803 -0.445 0.000 0.904 152 Q CB 0.271 28.882 28.738 -0.212 0.000 1.357 152 Q HN 0.697 nan 8.270 nan 0.000 0.491 153 V N 5.663 125.079 119.914 -0.831 0.000 2.441 153 V HA -0.135 3.987 4.120 0.003 0.000 0.279 153 V C 0.598 176.494 176.094 -0.331 0.000 0.990 153 V CA 0.485 62.373 62.300 -0.688 0.000 1.116 153 V CB -0.259 31.377 31.823 -0.311 0.000 0.977 153 V HN 0.646 nan 8.190 nan 0.000 0.470 154 E N 3.969 124.031 120.200 -0.230 0.000 2.496 154 E HA 0.424 4.776 4.350 0.003 0.000 0.202 154 E C 0.178 176.762 176.600 -0.026 0.000 1.021 154 E CA -0.554 55.791 56.400 -0.092 0.000 1.015 154 E CB -0.045 29.624 29.700 -0.051 0.000 1.102 154 E HN 0.316 nan 8.360 nan 0.000 0.452 155 V N 0.000 119.904 119.914 -0.017 0.000 2.409 155 V HA 0.000 4.122 4.120 0.003 0.000 0.244 155 V CA 0.000 62.312 62.300 0.019 0.000 1.235 155 V CB 0.000 31.824 31.823 0.002 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556