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 3fzu_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LAKPGGSLRL ScAASGFRFT FNNYYMDWVR QAPGQGLEWV DATA SEQUENCE SRISSSGDPT WYADSVKGRF TISRENAKNT LFLQMNSLRA EDTAVYYcAS DATA SEQUENCE LTTGSDSWGQ GVLVTVSSAS TKGPSVFPLA PSSKSXXGGT AALGcLVKDY DATA SEQUENCE FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI DATA SEQUENCE cNVNHKPSNT KVDKKVEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.469 176.600 -0.218 0.000 1.382 1 E CA 0.000 56.322 56.400 -0.129 0.000 0.976 1 E CB 0.000 29.643 29.700 -0.094 0.000 0.812 2 V N 3.453 123.181 119.914 -0.310 0.000 2.655 2 V HA 0.253 4.375 4.120 0.004 0.000 0.300 2 V C 0.474 176.379 176.094 -0.316 0.000 1.044 2 V CA 0.330 62.323 62.300 -0.511 0.000 1.095 2 V CB 1.244 32.593 31.823 -0.789 0.000 0.952 2 V HN 0.785 nan 8.190 nan 0.000 0.485 3 Q N 4.878 124.502 119.800 -0.294 0.000 2.316 3 Q HA 0.629 4.971 4.340 0.004 0.000 0.264 3 Q C -1.284 174.613 176.000 -0.172 0.000 0.987 3 Q CA -0.548 55.146 55.803 -0.181 0.000 0.852 3 Q CB 2.264 30.921 28.738 -0.135 0.000 1.287 3 Q HN 0.591 nan 8.270 nan 0.000 0.448 4 L N 2.704 123.860 121.223 -0.112 0.000 2.372 4 L HA 0.566 4.908 4.340 0.004 0.000 0.274 4 L C -0.859 175.984 176.870 -0.045 0.000 0.988 4 L CA -0.991 53.792 54.840 -0.095 0.000 0.833 4 L CB 1.776 43.779 42.059 -0.094 0.000 1.236 4 L HN 0.291 nan 8.230 nan 0.000 0.410 5 V N 2.162 122.048 119.914 -0.046 0.000 2.350 5 V HA 0.314 4.436 4.120 0.004 0.000 0.285 5 V C -0.070 176.032 176.094 0.013 0.000 1.014 5 V CA -0.732 61.563 62.300 -0.009 0.000 0.831 5 V CB 1.443 33.253 31.823 -0.022 0.000 1.000 5 V HN 0.679 nan 8.190 nan 0.000 0.433 6 E N 2.168 122.405 120.200 0.062 0.000 2.349 6 E HA 0.650 5.002 4.350 0.004 0.000 0.265 6 E C -0.021 176.634 176.600 0.092 0.000 1.064 6 E CA 0.073 56.545 56.400 0.121 0.000 0.886 6 E CB 1.548 31.374 29.700 0.210 0.000 1.036 6 E HN 0.703 nan 8.360 nan 0.000 0.413 7 S N 0.687 116.448 115.700 0.102 0.000 2.651 7 S HA 0.814 5.286 4.470 0.004 0.000 0.279 7 S C -0.399 174.229 174.600 0.046 0.000 1.148 7 S CA 0.159 58.394 58.200 0.058 0.000 0.837 7 S CB 1.184 64.411 63.200 0.043 0.000 1.138 7 S HN 0.939 nan 8.310 nan 0.000 0.478 8 G N 0.501 109.307 108.800 0.010 0.000 2.685 8 G HA2 0.261 4.223 3.960 0.004 0.000 0.387 8 G HA3 0.261 4.223 3.960 0.004 0.000 0.387 8 G C 0.382 175.258 174.900 -0.039 0.000 1.324 8 G CA 0.055 45.135 45.100 -0.033 0.000 0.878 8 G HN 1.663 nan 8.290 nan 0.000 0.527 9 G N -2.071 106.687 108.800 -0.070 0.000 2.619 9 G HA2 0.777 4.740 3.960 0.004 0.000 0.201 9 G HA3 0.777 4.740 3.960 0.004 0.000 0.201 9 G C 1.575 176.424 174.900 -0.086 0.000 1.188 9 G CA 1.789 46.823 45.100 -0.110 0.000 0.663 9 G HN 2.767 nan 8.290 nan 0.000 0.757 10 G N -0.390 108.365 108.800 -0.074 0.000 2.516 10 G HA2 0.191 4.153 3.960 0.004 0.000 0.220 10 G HA3 0.191 4.153 3.960 0.004 0.000 0.220 10 G C -0.826 174.045 174.900 -0.047 0.000 1.165 10 G CA -0.009 45.055 45.100 -0.061 0.000 1.013 10 G HN 1.291 nan 8.290 nan 0.000 0.590 11 L N 0.985 122.188 121.223 -0.034 0.000 2.325 11 L HA 0.932 5.274 4.340 0.004 0.000 0.278 11 L C 0.281 177.162 176.870 0.018 0.000 1.023 11 L CA 0.408 55.249 54.840 0.001 0.000 0.811 11 L CB 1.520 43.590 42.059 0.019 0.000 1.249 11 L HN 2.254 nan 8.230 nan 0.000 0.431 12 A N 4.164 127.009 122.820 0.041 0.000 2.513 12 A HA 0.547 4.870 4.320 0.004 0.000 0.296 12 A C -1.210 176.407 177.584 0.056 0.000 1.052 12 A CA -0.881 51.173 52.037 0.027 0.000 0.714 12 A CB 1.034 20.030 19.000 -0.006 0.000 1.279 12 A HN 0.645 nan 8.150 nan 0.000 0.397 13 K N 1.991 122.420 120.400 0.048 0.000 2.237 13 K HA 0.389 4.711 4.320 0.004 0.000 0.270 13 K C -2.562 174.062 176.600 0.040 0.000 1.015 13 K CA -1.466 54.851 56.287 0.050 0.000 0.949 13 K CB 0.368 32.890 32.500 0.036 0.000 0.976 13 K HN 0.366 nan 8.250 nan 0.000 0.472 14 P HA -0.087 nan 4.420 nan 0.000 0.264 14 P C 0.717 178.034 177.300 0.028 0.000 1.183 14 P CA 0.873 63.997 63.100 0.040 0.000 0.763 14 P CB 0.436 32.158 31.700 0.037 0.000 0.807 15 G N 1.607 110.423 108.800 0.027 0.000 2.268 15 G HA2 -0.177 3.785 3.960 0.004 0.000 0.240 15 G HA3 -0.177 3.785 3.960 0.004 0.000 0.240 15 G C 0.665 175.569 174.900 0.008 0.000 1.010 15 G CA -0.032 45.079 45.100 0.017 0.000 0.618 15 G HN 0.889 nan 8.290 nan 0.000 0.516 16 G N -0.268 108.535 108.800 0.006 0.000 2.535 16 G HA2 0.624 4.586 3.960 0.004 0.000 0.282 16 G HA3 0.624 4.586 3.960 0.004 0.000 0.282 16 G C 0.063 174.946 174.900 -0.028 0.000 1.350 16 G CA 0.789 45.883 45.100 -0.010 0.000 1.039 16 G HN 1.255 nan 8.290 nan 0.000 0.509 17 S N -1.358 114.311 115.700 -0.053 0.000 2.570 17 S HA 0.751 5.223 4.470 0.004 0.000 0.286 17 S C -0.759 173.769 174.600 -0.119 0.000 1.099 17 S CA -0.521 57.622 58.200 -0.096 0.000 0.913 17 S CB 1.862 65.005 63.200 -0.094 0.000 1.085 17 S HN 0.515 nan 8.310 nan 0.000 0.480 18 L N 0.802 121.913 121.223 -0.186 0.000 2.322 18 L HA 0.707 5.049 4.340 0.004 0.000 0.252 18 L C -0.368 176.350 176.870 -0.253 0.000 1.055 18 L CA -0.917 53.805 54.840 -0.196 0.000 0.849 18 L CB 1.638 43.571 42.059 -0.210 0.000 1.446 18 L HN 0.511 nan 8.230 nan 0.000 0.416 19 R N 0.770 121.143 120.500 -0.212 0.000 2.575 19 R HA 0.715 5.057 4.340 0.004 0.000 0.293 19 R C -1.767 174.426 176.300 -0.177 0.000 0.983 19 R CA -0.578 55.407 56.100 -0.192 0.000 0.887 19 R CB 1.613 31.854 30.300 -0.099 0.000 1.184 19 R HN 0.532 nan 8.270 nan 0.000 0.445 20 L N 2.273 123.349 121.223 -0.245 0.000 2.344 20 L HA 0.586 4.928 4.340 0.004 0.000 0.272 20 L C -0.071 176.850 176.870 0.086 0.000 1.035 20 L CA -0.738 53.992 54.840 -0.183 0.000 0.807 20 L CB 2.004 43.723 42.059 -0.567 0.000 1.237 20 L HN 0.691 nan 8.230 nan 0.000 0.442 21 S N -0.128 115.676 115.700 0.173 0.000 2.709 21 S HA 0.708 5.180 4.470 0.004 0.000 0.302 21 S C -1.091 173.613 174.600 0.175 0.000 1.127 21 S CA -0.778 57.509 58.200 0.145 0.000 0.905 21 S CB 2.328 65.587 63.200 0.098 0.000 1.151 21 S HN 0.726 nan 8.310 nan 0.000 0.510 22 c N 1.027 119.619 118.600 -0.015 0.000 3.046 22 c HA 0.741 5.313 4.570 0.004 0.000 0.388 22 c C -0.867 173.132 174.090 -0.150 0.000 1.041 22 c CA -0.167 56.134 56.329 -0.046 0.000 1.241 22 c CB -0.010 42.435 42.510 -0.109 0.000 1.638 22 c HN 1.204 nan 8.230 nan 0.000 0.539 23 A N 3.901 126.642 122.820 -0.132 0.000 2.317 23 A HA 0.939 5.261 4.320 0.004 0.000 0.327 23 A C -0.069 177.396 177.584 -0.198 0.000 1.178 23 A CA 0.262 52.192 52.037 -0.178 0.000 0.817 23 A CB 1.097 20.023 19.000 -0.124 0.000 1.189 23 A HN 2.086 nan 8.150 nan 0.000 0.489 24 A N 1.199 123.841 122.820 -0.297 0.000 2.380 24 A HA 0.916 5.238 4.320 0.004 0.000 0.315 24 A C -0.158 177.305 177.584 -0.201 0.000 1.101 24 A CA -0.170 51.721 52.037 -0.243 0.000 0.771 24 A CB 1.513 20.379 19.000 -0.224 0.000 1.287 24 A HN 1.974 nan 8.150 nan 0.000 0.436 25 S N -0.380 115.218 115.700 -0.170 0.000 2.542 25 S HA 0.569 5.041 4.470 0.004 0.000 0.276 25 S C 0.136 174.581 174.600 -0.258 0.000 1.148 25 S CA 0.715 58.830 58.200 -0.143 0.000 0.886 25 S CB 0.924 64.044 63.200 -0.133 0.000 1.109 25 S HN 2.742 nan 8.310 nan 0.000 0.458 26 G N 1.982 110.677 108.800 -0.176 0.000 2.163 26 G HA2 -0.163 3.799 3.960 0.004 0.000 0.213 26 G HA3 -0.163 3.799 3.960 0.004 0.000 0.213 26 G C -0.157 174.584 174.900 -0.265 0.000 0.991 26 G CA -0.155 44.809 45.100 -0.225 0.000 0.653 26 G HN 0.673 nan 8.290 nan 0.000 0.518 27 F N 0.355 120.214 119.950 -0.152 0.000 2.418 27 F HA 0.525 5.054 4.527 0.003 0.000 0.341 27 F C 1.860 177.579 175.800 -0.135 0.000 1.120 27 F CA 0.047 57.907 58.000 -0.235 0.000 1.232 27 F CB 0.856 39.611 39.000 -0.408 0.000 1.175 27 F HN 0.096 nan 8.300 nan 0.000 0.569 28 R N 1.792 122.304 120.500 0.020 0.000 2.080 28 R HA -0.099 4.243 4.340 0.004 0.000 0.236 28 R C 0.157 176.285 176.300 -0.286 0.000 1.137 28 R CA 1.450 57.415 56.100 -0.225 0.000 0.943 28 R CB -0.194 29.815 30.300 -0.485 0.000 0.846 28 R HN 0.420 nan 8.270 nan 0.000 0.431 29 F N -0.432 119.727 119.950 0.348 0.000 2.272 29 F HA 0.307 4.836 4.527 0.004 0.000 0.316 29 F C 0.915 176.915 175.800 0.333 0.000 1.068 29 F CA -0.588 57.581 58.000 0.282 0.000 1.114 29 F CB -0.036 39.090 39.000 0.210 0.000 1.611 29 F HN -0.150 nan 8.300 nan 0.000 0.519 30 T N -0.242 114.593 114.554 0.468 0.000 2.913 30 T HA 0.145 4.498 4.350 0.004 0.000 0.287 30 T C 0.986 175.895 174.700 0.349 0.000 1.008 30 T CA -0.376 61.924 62.100 0.334 0.000 1.067 30 T CB 0.176 69.178 68.868 0.223 0.000 0.996 30 T HN 0.390 nan 8.240 nan 0.000 0.513 31 F N 3.975 123.974 119.950 0.083 0.000 2.141 31 F HA -0.215 4.314 4.527 0.004 0.000 0.300 31 F C 1.899 177.691 175.800 -0.013 0.000 1.079 31 F CA 2.555 60.507 58.000 -0.081 0.000 1.264 31 F CB -0.826 38.147 39.000 -0.046 0.000 1.011 31 F HN 0.885 nan 8.300 nan 0.000 0.487 32 N N -1.110 117.578 118.700 -0.021 0.000 2.575 32 N HA -0.096 4.647 4.740 0.004 0.000 0.192 32 N C 0.677 176.089 175.510 -0.163 0.000 1.200 32 N CA 0.759 53.708 53.050 -0.167 0.000 0.897 32 N CB -0.559 37.892 38.487 -0.060 0.000 0.990 32 N HN 0.318 nan 8.380 nan 0.000 0.449 33 N N -1.328 117.293 118.700 -0.132 0.000 2.205 33 N HA 0.104 4.846 4.740 0.004 0.000 0.201 33 N C -1.186 174.050 175.510 -0.457 0.000 1.128 33 N CA -0.071 52.813 53.050 -0.277 0.000 0.867 33 N CB 0.381 38.670 38.487 -0.330 0.000 0.996 33 N HN 0.230 nan 8.380 nan 0.000 0.503 34 Y N 0.022 120.185 120.300 -0.228 0.000 2.328 34 Y HA 0.335 4.888 4.550 0.004 0.000 0.337 34 Y C -0.270 175.567 175.900 -0.105 0.000 0.966 34 Y CA -1.145 56.854 58.100 -0.169 0.000 1.136 34 Y CB 0.433 38.642 38.460 -0.419 0.000 1.170 34 Y HN -0.027 nan 8.280 nan 0.000 0.470 35 Y N 3.412 123.673 120.300 -0.066 0.000 2.457 35 Y HA 0.218 4.770 4.550 0.004 0.000 0.341 35 Y C 0.386 176.273 175.900 -0.022 0.000 1.240 35 Y CA -0.162 57.910 58.100 -0.046 0.000 1.437 35 Y CB 0.570 39.003 38.460 -0.046 0.000 1.328 35 Y HN 0.384 nan 8.280 nan 0.000 0.588 36 M N 1.533 121.204 119.600 0.119 0.000 2.618 36 M HA 0.342 4.824 4.480 0.004 0.000 0.281 36 M C -1.733 174.594 176.300 0.045 0.000 1.267 36 M CA -0.935 54.393 55.300 0.046 0.000 0.845 36 M CB 2.279 34.879 32.600 -0.000 0.000 1.732 36 M HN 0.607 nan 8.290 nan 0.000 0.461 37 D N -0.503 119.856 120.400 -0.069 0.000 2.596 37 D HA 0.634 5.276 4.640 0.004 0.000 0.234 37 D C -1.739 174.448 176.300 -0.188 0.000 1.181 37 D CA -0.011 54.003 54.000 0.024 0.000 0.856 37 D CB 1.769 42.637 40.800 0.114 0.000 1.498 37 D HN 0.355 nan 8.370 nan 0.000 0.446 38 W N 0.799 122.127 121.300 0.047 0.000 2.702 38 W HA 0.680 5.342 4.660 0.004 0.000 0.331 38 W C -0.942 175.608 176.519 0.051 0.000 1.049 38 W CA -0.652 56.731 57.345 0.065 0.000 1.230 38 W CB 1.505 31.036 29.460 0.118 0.000 1.408 38 W HN 0.024 nan 8.180 nan 0.000 0.492 39 V N 3.588 123.729 119.914 0.379 0.000 2.864 39 V HA 0.668 4.790 4.120 0.004 0.000 0.314 39 V C -0.115 176.196 176.094 0.361 0.000 1.073 39 V CA -1.288 61.229 62.300 0.361 0.000 0.956 39 V CB 1.899 33.939 31.823 0.362 0.000 1.023 39 V HN 0.600 nan 8.190 nan 0.000 0.435 40 R N 2.660 123.278 120.500 0.197 0.000 2.867 40 R HA 0.779 5.122 4.340 0.004 0.000 0.268 40 R C -1.399 174.932 176.300 0.050 0.000 1.014 40 R CA -0.882 55.162 56.100 -0.094 0.000 0.946 40 R CB 2.379 32.286 30.300 -0.656 0.000 1.208 40 R HN 0.678 nan 8.270 nan 0.000 0.477 41 Q N 1.626 121.401 119.800 -0.043 0.000 2.350 41 Q HA 0.458 4.801 4.340 0.004 0.000 0.255 41 Q C -1.491 174.508 176.000 -0.002 0.000 0.951 41 Q CA -0.493 55.351 55.803 0.069 0.000 0.751 41 Q CB 2.168 31.051 28.738 0.243 0.000 1.296 41 Q HN 0.840 nan 8.270 nan 0.000 0.453 42 A N 4.637 127.463 122.820 0.010 0.000 2.366 42 A HA 0.574 4.896 4.320 0.004 0.000 0.249 42 A C -2.275 175.338 177.584 0.050 0.000 1.084 42 A CA -1.109 50.942 52.037 0.023 0.000 0.794 42 A CB -0.072 18.947 19.000 0.032 0.000 1.034 42 A HN 0.586 nan 8.150 nan 0.000 0.491 43 P HA 0.245 nan 4.420 nan 0.000 0.266 43 P C 0.877 178.219 177.300 0.069 0.000 1.215 43 P CA 1.552 64.696 63.100 0.072 0.000 0.763 43 P CB 0.737 32.492 31.700 0.091 0.000 0.806 44 G N 2.350 111.190 108.800 0.066 0.000 2.258 44 G HA2 -0.167 3.795 3.960 0.004 0.000 0.233 44 G HA3 -0.167 3.795 3.960 0.004 0.000 0.233 44 G C 0.106 175.039 174.900 0.054 0.000 1.006 44 G CA -0.211 44.925 45.100 0.059 0.000 0.620 44 G HN 0.608 nan 8.290 nan 0.000 0.511 45 Q N 0.066 119.901 119.800 0.058 0.000 2.962 45 Q HA 0.686 5.028 4.340 0.004 0.000 0.282 45 Q C 0.665 176.704 176.000 0.065 0.000 1.058 45 Q CA -0.449 55.388 55.803 0.057 0.000 0.854 45 Q CB 0.919 29.691 28.738 0.056 0.000 1.441 45 Q HN 0.553 nan 8.270 nan 0.000 0.497 46 G N 0.018 108.859 108.800 0.068 0.000 2.606 46 G HA2 0.553 4.516 3.960 0.004 0.000 0.262 46 G HA3 0.553 4.516 3.960 0.004 0.000 0.262 46 G C -0.493 174.473 174.900 0.111 0.000 1.394 46 G CA -0.964 44.182 45.100 0.076 0.000 1.044 46 G HN 0.320 nan 8.290 nan 0.000 0.553 47 L N 0.043 121.344 121.223 0.130 0.000 2.397 47 L HA 0.432 4.775 4.340 0.004 0.000 0.271 47 L C 0.304 177.294 176.870 0.200 0.000 1.148 47 L CA -0.042 54.918 54.840 0.201 0.000 0.825 47 L CB 1.001 43.199 42.059 0.231 0.000 1.117 47 L HN 0.431 nan 8.230 nan 0.000 0.456 48 E N 2.032 122.367 120.200 0.225 0.000 2.241 48 E HA 0.128 4.480 4.350 0.004 0.000 0.263 48 E C -1.613 175.162 176.600 0.292 0.000 0.882 48 E CA -0.746 55.787 56.400 0.221 0.000 0.769 48 E CB 1.547 31.328 29.700 0.136 0.000 1.185 48 E HN 0.511 nan 8.360 nan 0.000 0.415 49 W N 5.505 126.889 121.300 0.139 0.000 2.190 49 W HA 0.201 4.864 4.660 0.004 0.000 0.330 49 W C -0.379 176.239 176.519 0.165 0.000 1.299 49 W CA 0.004 57.438 57.345 0.149 0.000 1.215 49 W CB 0.874 30.400 29.460 0.110 0.000 1.147 49 W HN 0.321 nan 8.180 nan 0.000 0.563 50 V N 3.347 122.926 119.914 -0.558 0.000 2.854 50 V HA 0.194 4.316 4.120 0.004 0.000 0.236 50 V C 0.308 175.871 176.094 -0.885 0.000 1.157 50 V CA 0.934 62.970 62.300 -0.440 0.000 1.187 50 V CB 0.254 32.106 31.823 0.049 0.000 0.949 50 V HN 0.599 nan 8.190 nan 0.000 0.488 51 S N -1.010 114.126 115.700 -0.941 0.000 2.567 51 S HA 0.651 5.123 4.470 0.004 0.000 0.270 51 S C -1.333 173.251 174.600 -0.027 0.000 1.152 51 S CA -0.680 57.168 58.200 -0.587 0.000 0.835 51 S CB 2.057 65.151 63.200 -0.175 0.000 1.115 51 S HN 0.370 nan 8.310 nan 0.000 0.459 52 R N 1.797 122.464 120.500 0.279 0.000 2.771 52 R HA 0.815 5.157 4.340 0.004 0.000 0.274 52 R C -1.690 174.846 176.300 0.393 0.000 0.987 52 R CA -0.717 55.647 56.100 0.440 0.000 0.908 52 R CB 1.608 32.243 30.300 0.558 0.000 1.213 52 R HN 0.714 nan 8.270 nan 0.000 0.468 53 I N 1.437 122.187 120.570 0.301 0.000 2.769 53 I HA 0.344 4.517 4.170 0.004 0.000 0.298 53 I C -0.445 175.697 176.117 0.040 0.000 1.128 53 I CA -0.431 60.990 61.300 0.202 0.000 1.031 53 I CB 2.291 40.353 38.000 0.103 0.000 1.235 53 I HN 0.808 nan 8.210 nan 0.000 0.423 54 S N 3.498 119.118 115.700 -0.134 0.000 2.655 54 S HA 0.261 4.733 4.470 0.004 0.000 0.265 54 S C 1.096 175.308 174.600 -0.647 0.000 1.240 54 S CA 0.296 57.987 58.200 -0.848 0.000 0.986 54 S CB 1.561 64.423 63.200 -0.563 0.000 0.985 54 S HN 0.734 nan 8.310 nan 0.000 0.562 55 S N 1.204 116.440 115.700 -0.773 0.000 2.374 55 S HA -0.115 4.357 4.470 0.004 0.000 0.227 55 S C 2.054 176.489 174.600 -0.275 0.000 1.037 55 S CA 1.944 59.903 58.200 -0.401 0.000 1.024 55 S CB -0.668 62.373 63.200 -0.265 0.000 0.861 55 S HN 0.809 nan 8.310 nan 0.000 0.456 56 S N -0.374 115.197 115.700 -0.216 0.000 2.425 56 S HA 0.383 4.855 4.470 0.004 0.000 0.225 56 S C 1.653 176.194 174.600 -0.099 0.000 1.024 56 S CA 0.640 58.763 58.200 -0.129 0.000 0.951 56 S CB 0.142 63.284 63.200 -0.097 0.000 0.796 56 S HN 0.730 nan 8.310 nan 0.000 0.498 57 G N 0.491 109.223 108.800 -0.113 0.000 2.318 57 G HA2 -0.072 3.890 3.960 0.004 0.000 0.172 57 G HA3 -0.072 3.890 3.960 0.004 0.000 0.172 57 G C -0.594 174.273 174.900 -0.056 0.000 1.002 57 G CA -0.063 45.004 45.100 -0.054 0.000 0.697 57 G HN 0.495 nan 8.290 nan 0.000 0.483 58 D N 0.555 120.902 120.400 -0.089 0.000 2.970 58 D HA 0.613 5.255 4.640 0.004 0.000 0.230 58 D C -2.565 173.668 176.300 -0.112 0.000 1.276 58 D CA -0.976 52.967 54.000 -0.095 0.000 0.910 58 D CB 2.827 43.587 40.800 -0.068 0.000 1.590 58 D HN 0.062 nan 8.370 nan 0.000 0.551 59 P HA 0.468 nan 4.420 nan 0.000 0.301 59 P C -0.979 176.087 177.300 -0.390 0.000 1.309 59 P CA -0.523 62.380 63.100 -0.329 0.000 0.782 59 P CB 0.878 32.237 31.700 -0.569 0.000 1.282 60 T N -3.728 110.542 114.554 -0.474 0.000 2.893 60 T HA 0.575 4.927 4.350 0.004 0.000 0.291 60 T C -1.333 173.120 174.700 -0.412 0.000 1.028 60 T CA -0.742 61.196 62.100 -0.270 0.000 0.995 60 T CB 0.957 69.773 68.868 -0.086 0.000 1.051 60 T HN 0.278 nan 8.240 nan 0.000 0.470 61 W N 1.520 122.771 121.300 -0.081 0.000 2.689 61 W HA 0.601 5.263 4.660 0.003 0.000 0.340 61 W C -1.387 174.989 176.519 -0.239 0.000 1.060 61 W CA -0.922 56.466 57.345 0.072 0.000 1.218 61 W CB 1.992 31.667 29.460 0.359 0.000 1.410 61 W HN 0.688 nan 8.180 nan 0.000 0.528 62 Y N 0.149 120.654 120.300 0.341 0.000 2.581 62 Y HA 0.548 5.100 4.550 0.003 0.000 0.345 62 Y C 0.326 176.242 175.900 0.027 0.000 1.036 62 Y CA -1.184 56.931 58.100 0.025 0.000 1.042 62 Y CB 1.417 39.886 38.460 0.016 0.000 1.289 62 Y HN 0.403 nan 8.280 nan 0.000 0.471 63 A N 0.786 123.581 122.820 -0.042 0.000 2.340 63 A HA 0.282 4.604 4.320 0.004 0.000 0.268 63 A C 0.427 178.063 177.584 0.088 0.000 1.100 63 A CA -0.445 51.642 52.037 0.084 0.000 0.803 63 A CB 0.201 19.181 19.000 -0.034 0.000 1.043 63 A HN 0.870 nan 8.150 nan 0.000 0.488 64 D N 0.965 121.435 120.400 0.116 0.000 2.182 64 D HA -0.123 4.519 4.640 0.004 0.000 0.201 64 D C 1.975 178.273 176.300 -0.004 0.000 0.986 64 D CA 1.855 55.892 54.000 0.061 0.000 0.847 64 D CB -0.146 40.696 40.800 0.069 0.000 0.942 64 D HN 0.494 nan 8.370 nan 0.000 0.467 65 S N -0.356 115.336 115.700 -0.013 0.000 2.402 65 S HA -0.152 4.320 4.470 0.004 0.000 0.233 65 S C 1.752 176.246 174.600 -0.178 0.000 1.030 65 S CA 1.573 59.734 58.200 -0.066 0.000 1.003 65 S CB 0.098 63.270 63.200 -0.046 0.000 0.813 65 S HN 0.285 nan 8.310 nan 0.000 0.477 66 V N -2.152 117.619 119.914 -0.239 0.000 3.398 66 V HA 0.485 4.607 4.120 0.004 0.000 0.298 66 V C 0.302 176.201 176.094 -0.327 0.000 1.496 66 V CA -0.451 61.559 62.300 -0.484 0.000 1.044 66 V CB -0.260 31.023 31.823 -0.900 0.000 0.880 66 V HN 0.143 nan 8.190 nan 0.000 0.443 67 K N 1.140 121.431 120.400 -0.180 0.000 2.448 67 K HA 0.425 4.747 4.320 0.004 0.000 0.278 67 K C 1.324 177.811 176.600 -0.189 0.000 1.009 67 K CA 1.357 57.521 56.287 -0.206 0.000 0.995 67 K CB 0.458 32.908 32.500 -0.083 0.000 0.917 67 K HN 0.757 nan 8.250 nan 0.000 0.481 68 G N 3.942 112.604 108.800 -0.230 0.000 2.345 68 G HA2 -0.271 3.692 3.960 0.004 0.000 0.218 68 G HA3 -0.271 3.692 3.960 0.004 0.000 0.218 68 G C 0.897 175.740 174.900 -0.095 0.000 1.058 68 G CA 0.220 45.235 45.100 -0.140 0.000 0.632 68 G HN 0.685 nan 8.290 nan 0.000 0.508 69 R N -0.971 119.493 120.500 -0.060 0.000 2.287 69 R HA 0.424 4.766 4.340 0.004 0.000 0.197 69 R C 0.146 176.604 176.300 0.263 0.000 0.900 69 R CA 0.200 56.348 56.100 0.081 0.000 1.052 69 R CB 0.434 30.796 30.300 0.105 0.000 1.117 69 R HN 0.265 nan 8.270 nan 0.000 0.568 70 F N 1.273 121.138 119.950 -0.142 0.000 2.458 70 F HA 0.422 4.951 4.527 0.004 0.000 0.330 70 F C 0.162 175.902 175.800 -0.099 0.000 1.082 70 F CA -1.080 56.860 58.000 -0.100 0.000 0.995 70 F CB 2.006 40.985 39.000 -0.035 0.000 1.170 70 F HN -0.251 nan 8.300 nan 0.000 0.478 71 T N 3.552 118.196 114.554 0.149 0.000 2.921 71 T HA 0.498 4.850 4.350 0.004 0.000 0.297 71 T C -0.646 174.196 174.700 0.237 0.000 1.013 71 T CA -0.463 61.762 62.100 0.207 0.000 0.990 71 T CB 1.859 70.774 68.868 0.078 0.000 1.023 71 T HN 0.517 nan 8.240 nan 0.000 0.447 72 I N 3.166 123.949 120.570 0.356 0.000 2.428 72 I HA 0.655 4.827 4.170 0.004 0.000 0.296 72 I C -0.006 176.257 176.117 0.243 0.000 0.985 72 I CA 0.018 61.483 61.300 0.275 0.000 1.260 72 I CB 0.932 39.081 38.000 0.247 0.000 1.389 72 I HN 0.942 nan 8.210 nan 0.000 0.484 73 S N 7.065 122.941 115.700 0.294 0.000 2.776 73 S HA 0.705 5.177 4.470 0.004 0.000 0.292 73 S C -0.790 174.029 174.600 0.364 0.000 1.187 73 S CA -0.996 57.376 58.200 0.287 0.000 0.834 73 S CB 2.239 65.589 63.200 0.249 0.000 1.199 73 S HN 0.754 nan 8.310 nan 0.000 0.514 74 R N -0.161 120.553 120.500 0.357 0.000 2.604 74 R HA 0.410 4.752 4.340 0.004 0.000 0.261 74 R C -2.254 174.232 176.300 0.309 0.000 1.080 74 R CA -0.156 56.108 56.100 0.273 0.000 0.917 74 R CB 2.066 32.435 30.300 0.115 0.000 1.252 74 R HN 0.890 nan 8.270 nan 0.000 0.456 75 E N 2.738 123.131 120.200 0.323 0.000 2.402 75 E HA 0.219 4.572 4.350 0.004 0.000 0.244 75 E C -0.274 176.479 176.600 0.254 0.000 0.945 75 E CA -0.443 56.120 56.400 0.272 0.000 0.774 75 E CB 0.787 30.680 29.700 0.322 0.000 1.296 75 E HN 0.490 nan 8.360 nan 0.000 0.414 76 N N 2.778 121.600 118.700 0.203 0.000 2.120 76 N HA -0.148 4.594 4.740 0.004 0.000 0.188 76 N C 1.587 177.221 175.510 0.207 0.000 1.024 76 N CA 1.343 54.536 53.050 0.238 0.000 0.852 76 N CB -0.176 38.366 38.487 0.092 0.000 1.003 76 N HN 0.562 nan 8.380 nan 0.000 0.424 77 A N 0.369 123.271 122.820 0.137 0.000 2.093 77 A HA -0.144 4.178 4.320 0.004 0.000 0.222 77 A C 1.741 179.383 177.584 0.096 0.000 1.162 77 A CA 1.584 53.683 52.037 0.103 0.000 0.655 77 A CB -0.176 18.873 19.000 0.082 0.000 0.805 77 A HN 0.289 nan 8.150 nan 0.000 0.461 78 K N -1.738 118.728 120.400 0.109 0.000 2.447 78 K HA 0.180 4.502 4.320 0.004 0.000 0.205 78 K C -0.215 176.375 176.600 -0.016 0.000 1.059 78 K CA -0.101 56.221 56.287 0.058 0.000 1.065 78 K CB 0.253 32.800 32.500 0.079 0.000 0.885 78 K HN 0.501 nan 8.250 nan 0.000 0.545 79 N N 1.822 120.522 118.700 0.001 0.000 2.740 79 N HA -0.135 4.607 4.740 0.004 0.000 0.248 79 N C -1.182 174.010 175.510 -0.531 0.000 1.062 79 N CA 0.877 53.661 53.050 -0.444 0.000 0.704 79 N CB -0.639 37.632 38.487 -0.360 0.000 0.968 79 N HN 0.141 nan 8.380 nan 0.000 0.547 80 T N 0.673 115.128 114.554 -0.165 0.000 2.893 80 T HA 0.633 4.985 4.350 0.004 0.000 0.291 80 T C -0.481 174.106 174.700 -0.189 0.000 1.028 80 T CA -0.585 61.367 62.100 -0.247 0.000 0.995 80 T CB 2.746 71.433 68.868 -0.302 0.000 1.051 80 T HN 0.191 nan 8.240 nan 0.000 0.470 81 L N 2.583 123.618 121.223 -0.314 0.000 2.362 81 L HA 0.849 5.191 4.340 0.004 0.000 0.271 81 L C -1.911 174.802 176.870 -0.260 0.000 1.002 81 L CA -0.579 54.191 54.840 -0.116 0.000 0.818 81 L CB 1.021 43.100 42.059 0.032 0.000 1.298 81 L HN 0.617 nan 8.230 nan 0.000 0.420 82 F N 4.498 124.665 119.950 0.361 0.000 2.593 82 F HA 0.710 5.239 4.527 0.003 0.000 0.320 82 F C -0.871 175.047 175.800 0.197 0.000 1.060 82 F CA -0.801 57.356 58.000 0.262 0.000 0.940 82 F CB 1.885 40.946 39.000 0.101 0.000 1.268 82 F HN 0.253 nan 8.300 nan 0.000 0.475 83 L N 2.331 123.577 121.223 0.038 0.000 2.457 83 L HA 0.460 4.802 4.340 0.004 0.000 0.266 83 L C -0.959 175.704 176.870 -0.345 0.000 0.979 83 L CA -0.487 54.148 54.840 -0.340 0.000 0.857 83 L CB 1.298 42.706 42.059 -1.086 0.000 1.213 83 L HN 0.588 nan 8.230 nan 0.000 0.418 84 Q N 4.614 124.282 119.800 -0.220 0.000 2.279 84 Q HA 0.574 4.916 4.340 0.004 0.000 0.256 84 Q C -1.273 174.479 176.000 -0.414 0.000 0.937 84 Q CA 0.452 56.106 55.803 -0.249 0.000 0.933 84 Q CB 1.035 29.690 28.738 -0.138 0.000 1.189 84 Q HN 0.618 nan 8.270 nan 0.000 0.417 85 M N 4.165 123.449 119.600 -0.527 0.000 2.023 85 M HA 0.441 4.923 4.480 0.004 0.000 0.325 85 M C -0.821 175.288 176.300 -0.318 0.000 0.963 85 M CA -0.714 54.113 55.300 -0.788 0.000 0.928 85 M CB 1.169 33.094 32.600 -1.126 0.000 1.429 85 M HN 0.429 nan 8.290 nan 0.000 0.404 86 N N 0.481 119.113 118.700 -0.114 0.000 2.477 86 N HA 0.424 5.166 4.740 0.004 0.000 0.284 86 N C -0.007 175.541 175.510 0.063 0.000 1.182 86 N CA -0.340 52.695 53.050 -0.025 0.000 0.949 86 N CB 1.604 40.079 38.487 -0.020 0.000 1.204 86 N HN 0.636 nan 8.380 nan 0.000 0.526 87 S N -0.463 115.258 115.700 0.033 0.000 3.706 87 S HA -0.166 4.306 4.470 0.004 0.000 0.363 87 S C 0.223 174.869 174.600 0.076 0.000 0.999 87 S CA 0.098 58.325 58.200 0.046 0.000 1.143 87 S CB -1.551 61.674 63.200 0.042 0.000 0.902 87 S HN 0.393 nan 8.310 nan 0.000 0.476 88 L N 0.871 122.134 121.223 0.068 0.000 2.499 88 L HA 0.231 4.574 4.340 0.004 0.000 0.281 88 L C 0.864 177.785 176.870 0.084 0.000 1.234 88 L CA 0.685 55.583 54.840 0.097 0.000 0.839 88 L CB 0.340 42.428 42.059 0.048 0.000 1.104 88 L HN 0.516 nan 8.230 nan 0.000 0.500 89 R N 1.760 122.321 120.500 0.101 0.000 2.626 89 R HA 0.451 4.793 4.340 0.004 0.000 0.274 89 R C 0.355 176.706 176.300 0.086 0.000 1.031 89 R CA 0.002 56.147 56.100 0.075 0.000 0.898 89 R CB 1.500 31.835 30.300 0.058 0.000 1.222 89 R HN 0.660 nan 8.270 nan 0.000 0.455 90 A N 2.685 125.549 122.820 0.073 0.000 1.909 90 A HA -0.305 4.017 4.320 0.004 0.000 0.221 90 A C 1.425 179.060 177.584 0.086 0.000 1.223 90 A CA 2.366 54.451 52.037 0.080 0.000 0.658 90 A CB -0.736 18.302 19.000 0.063 0.000 0.831 90 A HN 0.896 nan 8.150 nan 0.000 0.462 91 E N 0.325 120.567 120.200 0.070 0.000 2.219 91 E HA -0.166 4.186 4.350 0.004 0.000 0.198 91 E C 1.230 177.885 176.600 0.091 0.000 0.998 91 E CA 1.343 57.782 56.400 0.066 0.000 0.818 91 E CB -0.312 29.413 29.700 0.043 0.000 0.741 91 E HN 0.645 nan 8.360 nan 0.000 0.477 92 D N -0.187 120.291 120.400 0.132 0.000 2.363 92 D HA -0.030 4.613 4.640 0.004 0.000 0.220 92 D C -0.102 176.353 176.300 0.258 0.000 0.994 92 D CA 0.450 54.585 54.000 0.225 0.000 0.890 92 D CB -0.224 40.761 40.800 0.308 0.000 0.906 92 D HN 0.041 nan 8.370 nan 0.000 0.530 93 T N 1.594 116.252 114.554 0.172 0.000 2.758 93 T HA 0.385 4.738 4.350 0.004 0.000 0.281 93 T C 0.242 175.010 174.700 0.113 0.000 0.963 93 T CA 0.073 62.267 62.100 0.157 0.000 1.201 93 T CB 0.355 69.300 68.868 0.129 0.000 0.906 93 T HN 0.123 nan 8.240 nan 0.000 0.528 94 A N 3.331 126.224 122.820 0.121 0.000 2.586 94 A HA 0.668 4.990 4.320 0.004 0.000 0.290 94 A C -0.923 176.640 177.584 -0.036 0.000 1.086 94 A CA -0.801 51.205 52.037 -0.052 0.000 0.665 94 A CB 1.046 19.857 19.000 -0.314 0.000 1.279 94 A HN 0.515 nan 8.150 nan 0.000 0.423 95 V N 1.018 120.846 119.914 -0.144 0.000 2.432 95 V HA 0.370 4.492 4.120 0.004 0.000 0.275 95 V C -1.165 174.663 176.094 -0.444 0.000 1.043 95 V CA 0.094 62.273 62.300 -0.201 0.000 0.925 95 V CB 0.510 32.191 31.823 -0.237 0.000 0.985 95 V HN 0.645 nan 8.190 nan 0.000 0.466 96 Y N 4.409 124.557 120.300 -0.253 0.000 2.342 96 Y HA 0.498 5.050 4.550 0.004 0.000 0.338 96 Y C -0.253 175.653 175.900 0.009 0.000 0.965 96 Y CA -0.643 57.415 58.100 -0.069 0.000 1.159 96 Y CB 1.020 39.493 38.460 0.022 0.000 1.157 96 Y HN 0.553 nan 8.280 nan 0.000 0.486 97 Y N 1.975 122.559 120.300 0.473 0.000 2.367 97 Y HA 0.269 4.822 4.550 0.004 0.000 0.342 97 Y C 0.549 176.538 175.900 0.148 0.000 0.979 97 Y CA -0.915 57.390 58.100 0.342 0.000 1.161 97 Y CB 0.685 39.384 38.460 0.398 0.000 1.155 97 Y HN 0.592 nan 8.280 nan 0.000 0.503 98 c N 4.447 122.986 118.600 -0.102 0.000 2.592 98 c HA 0.542 5.114 4.570 0.004 0.000 0.408 98 c C 0.488 174.346 174.090 -0.387 0.000 1.436 98 c CA -0.321 55.577 56.329 -0.718 0.000 1.595 98 c CB -2.093 39.983 42.510 -0.723 0.000 2.487 98 c HN 0.833 nan 8.230 nan 0.000 0.610 99 A N 5.098 127.614 122.820 -0.506 0.000 2.374 99 A HA 0.651 4.973 4.320 0.004 0.000 0.305 99 A C -0.377 176.976 177.584 -0.383 0.000 1.053 99 A CA -0.234 51.419 52.037 -0.640 0.000 0.726 99 A CB 1.446 19.773 19.000 -1.121 0.000 1.229 99 A HN 1.019 nan 8.150 nan 0.000 0.431 100 S N 2.451 117.991 115.700 -0.267 0.000 2.420 100 S HA 0.501 4.973 4.470 0.004 0.000 0.313 100 S C 0.262 174.835 174.600 -0.044 0.000 1.079 100 S CA -0.544 57.629 58.200 -0.044 0.000 1.104 100 S CB -0.182 63.093 63.200 0.125 0.000 0.969 100 S HN 0.614 nan 8.310 nan 0.000 0.471 101 L N 3.951 125.162 121.223 -0.020 0.000 2.693 101 L HA 0.192 4.534 4.340 0.004 0.000 0.235 101 L C 0.570 177.456 176.870 0.027 0.000 1.127 101 L CA -0.075 54.758 54.840 -0.012 0.000 0.914 101 L CB 0.130 42.155 42.059 -0.056 0.000 1.193 101 L HN 0.541 nan 8.230 nan 0.000 0.502 102 T N 1.349 115.955 114.554 0.087 0.000 2.902 102 T HA 0.058 4.410 4.350 0.004 0.000 0.301 102 T C 0.822 175.582 174.700 0.101 0.000 1.012 102 T CA 0.020 62.182 62.100 0.104 0.000 1.151 102 T CB 0.675 69.698 68.868 0.258 0.000 0.946 102 T HN 0.291 nan 8.240 nan 0.000 0.542 103 T N 0.656 115.239 114.554 0.048 0.000 2.901 103 T HA 0.458 4.810 4.350 0.004 0.000 0.301 103 T C 1.498 176.246 174.700 0.080 0.000 1.012 103 T CA -0.072 62.055 62.100 0.046 0.000 1.135 103 T CB 0.775 69.650 68.868 0.011 0.000 0.936 103 T HN 1.075 nan 8.240 nan 0.000 0.539 104 G N 2.168 111.013 108.800 0.075 0.000 2.199 104 G HA2 -0.249 3.713 3.960 0.004 0.000 0.254 104 G HA3 -0.249 3.713 3.960 0.004 0.000 0.254 104 G C 0.387 175.348 174.900 0.101 0.000 0.982 104 G CA 0.118 45.268 45.100 0.083 0.000 0.632 104 G HN 1.356 nan 8.290 nan 0.000 0.529 105 S N 0.754 116.530 115.700 0.128 0.000 2.526 105 S HA 0.317 4.789 4.470 0.004 0.000 0.220 105 S C -0.686 173.956 174.600 0.069 0.000 1.159 105 S CA -0.415 57.849 58.200 0.106 0.000 1.196 105 S CB 0.905 64.238 63.200 0.222 0.000 1.225 105 S HN 0.500 nan 8.310 nan 0.000 0.432 106 D N 2.124 122.562 120.400 0.062 0.000 2.308 106 D HA 0.416 5.058 4.640 0.004 0.000 0.251 106 D C -0.607 175.744 176.300 0.085 0.000 1.127 106 D CA 0.636 54.689 54.000 0.089 0.000 0.876 106 D CB 1.235 42.113 40.800 0.130 0.000 1.176 106 D HN 0.322 nan 8.370 nan 0.000 0.446 107 S N 2.905 118.655 115.700 0.083 0.000 2.537 107 S HA 0.539 5.011 4.470 0.004 0.000 0.271 107 S C -2.088 172.588 174.600 0.126 0.000 1.148 107 S CA -0.753 57.515 58.200 0.114 0.000 0.868 107 S CB 0.635 63.796 63.200 -0.064 0.000 1.115 107 S HN 0.435 nan 8.310 nan 0.000 0.461 108 W N 1.870 123.133 121.300 -0.061 0.000 2.785 108 W HA 0.646 5.308 4.660 0.003 0.000 0.333 108 W C 0.729 177.245 176.519 -0.005 0.000 1.062 108 W CA -0.416 56.906 57.345 -0.039 0.000 1.233 108 W CB 1.238 30.637 29.460 -0.103 0.000 1.413 108 W HN 0.920 nan 8.180 nan 0.000 0.489 109 G N 1.012 109.940 108.800 0.213 0.000 2.712 109 G HA2 0.033 3.995 3.960 0.004 0.000 0.258 109 G HA3 0.033 3.995 3.960 0.004 0.000 0.258 109 G C 0.442 175.528 174.900 0.310 0.000 1.241 109 G CA -0.248 44.970 45.100 0.197 0.000 0.923 109 G HN 0.633 nan 8.290 nan 0.000 0.548 110 Q N -0.510 119.429 119.800 0.231 0.000 2.187 110 Q HA 0.262 4.604 4.340 0.004 0.000 0.199 110 Q C 1.184 177.382 176.000 0.329 0.000 0.957 110 Q CA 0.865 56.809 55.803 0.235 0.000 0.857 110 Q CB 0.165 28.985 28.738 0.136 0.000 0.929 110 Q HN 0.971 nan 8.270 nan 0.000 0.453 111 G N 0.062 109.024 108.800 0.270 0.000 2.428 111 G HA2 0.009 3.971 3.960 0.004 0.000 0.681 111 G HA3 0.009 3.971 3.960 0.004 0.000 0.681 111 G C -1.880 173.069 174.900 0.081 0.000 1.340 111 G CA -0.478 44.694 45.100 0.120 0.000 0.915 111 G HN 0.155 nan 8.290 nan 0.000 0.645 112 V N 2.684 122.636 119.914 0.063 0.000 2.686 112 V HA 0.764 4.887 4.120 0.004 0.000 0.306 112 V C 0.105 176.239 176.094 0.067 0.000 1.065 112 V CA -1.028 61.311 62.300 0.064 0.000 0.894 112 V CB 1.545 33.415 31.823 0.078 0.000 1.004 112 V HN 1.130 nan 8.190 nan 0.000 0.424 113 L N 6.660 127.904 121.223 0.036 0.000 2.380 113 L HA 0.585 4.928 4.340 0.004 0.000 0.273 113 L C -0.864 176.037 176.870 0.051 0.000 1.138 113 L CA -0.054 54.812 54.840 0.043 0.000 0.832 113 L CB 1.582 43.641 42.059 -0.000 0.000 1.124 113 L HN 0.602 nan 8.230 nan 0.000 0.454 114 V N 3.422 123.404 119.914 0.115 0.000 2.531 114 V HA 0.372 4.494 4.120 0.004 0.000 0.301 114 V C -0.237 175.912 176.094 0.091 0.000 1.034 114 V CA -0.522 61.822 62.300 0.074 0.000 0.865 114 V CB 2.101 33.957 31.823 0.055 0.000 0.995 114 V HN 0.792 nan 8.190 nan 0.000 0.424 115 T N 4.169 118.749 114.554 0.044 0.000 2.809 115 T HA 0.439 4.791 4.350 0.004 0.000 0.296 115 T C -0.292 174.464 174.700 0.093 0.000 1.015 115 T CA -0.380 61.760 62.100 0.067 0.000 0.954 115 T CB 1.376 70.245 68.868 0.001 0.000 0.950 115 T HN 0.322 nan 8.240 nan 0.000 0.450 116 V N 3.609 123.595 119.914 0.119 0.000 2.353 116 V HA 0.674 4.796 4.120 0.004 0.000 0.264 116 V C 0.298 176.478 176.094 0.143 0.000 1.049 116 V CA -0.204 62.164 62.300 0.114 0.000 0.896 116 V CB 0.678 32.563 31.823 0.103 0.000 1.025 116 V HN 0.929 nan 8.190 nan 0.000 0.475 117 S N 2.822 118.617 115.700 0.159 0.000 2.543 117 S HA 0.345 4.817 4.470 0.004 0.000 0.274 117 S C 0.808 175.480 174.600 0.120 0.000 1.149 117 S CA 0.051 58.351 58.200 0.167 0.000 0.866 117 S CB 2.118 65.503 63.200 0.308 0.000 1.111 117 S HN 0.704 nan 8.310 nan 0.000 0.457 118 S N 1.988 117.722 115.700 0.056 0.000 2.489 118 S HA 0.272 4.744 4.470 0.004 0.000 0.228 118 S C 1.067 175.659 174.600 -0.014 0.000 0.995 118 S CA 0.379 58.593 58.200 0.023 0.000 0.934 118 S CB -0.491 62.711 63.200 0.002 0.000 0.771 118 S HN 1.138 nan 8.310 nan 0.000 0.522 119 A N 2.677 125.437 122.820 -0.100 0.000 2.520 119 A HA 0.478 4.800 4.320 0.004 0.000 0.235 119 A C 0.756 178.318 177.584 -0.035 0.000 1.065 119 A CA -0.124 51.760 52.037 -0.254 0.000 0.764 119 A CB 0.036 18.551 19.000 -0.808 0.000 1.002 119 A HN 0.532 nan 8.150 nan 0.000 0.502 120 S N 1.363 117.065 115.700 0.003 0.000 2.690 120 S HA 0.587 5.059 4.470 0.004 0.000 0.291 120 S C 0.267 175.041 174.600 0.290 0.000 1.138 120 S CA -0.334 57.958 58.200 0.152 0.000 1.013 120 S CB 0.792 64.045 63.200 0.087 0.000 1.053 120 S HN 0.758 nan 8.310 nan 0.000 0.539 121 T N 2.105 116.833 114.554 0.289 0.000 2.946 121 T HA 0.204 4.556 4.350 0.004 0.000 0.312 121 T C -0.152 174.725 174.700 0.295 0.000 1.066 121 T CA 0.411 62.705 62.100 0.322 0.000 1.138 121 T CB -0.176 68.809 68.868 0.194 0.000 1.014 121 T HN 0.579 nan 8.240 nan 0.000 0.544 122 K N 1.332 121.961 120.400 0.381 0.000 2.571 122 K HA 0.421 4.743 4.320 0.004 0.000 0.252 122 K C -0.141 176.604 176.600 0.243 0.000 0.956 122 K CA -0.596 55.852 56.287 0.268 0.000 0.822 122 K CB 1.605 34.232 32.500 0.212 0.000 1.286 122 K HN 0.782 nan 8.250 nan 0.000 0.439 123 G N 4.062 112.968 108.800 0.176 0.000 2.467 123 G HA2 0.314 4.276 3.960 0.004 0.000 0.257 123 G HA3 0.314 4.276 3.960 0.004 0.000 0.257 123 G C -2.318 172.575 174.900 -0.011 0.000 1.227 123 G CA -0.762 44.386 45.100 0.080 0.000 0.835 123 G HN 0.334 nan 8.290 nan 0.000 0.556 124 P HA 0.232 nan 4.420 nan 0.000 0.274 124 P C -0.378 176.850 177.300 -0.120 0.000 1.246 124 P CA -0.375 62.681 63.100 -0.073 0.000 0.795 124 P CB 1.270 32.857 31.700 -0.188 0.000 1.006 125 S N -0.303 115.280 115.700 -0.195 0.000 2.565 125 S HA 0.459 4.931 4.470 0.004 0.000 0.290 125 S C -0.239 173.978 174.600 -0.638 0.000 1.150 125 S CA -0.647 57.288 58.200 -0.442 0.000 1.058 125 S CB 1.092 63.940 63.200 -0.588 0.000 1.032 125 S HN 0.231 nan 8.310 nan 0.000 0.510 126 V N 3.551 123.078 119.914 -0.644 0.000 2.380 126 V HA 0.443 4.566 4.120 0.004 0.000 0.286 126 V C -1.168 174.671 176.094 -0.425 0.000 1.015 126 V CA -0.558 61.474 62.300 -0.447 0.000 0.834 126 V CB -0.105 31.576 31.823 -0.236 0.000 1.009 126 V HN 0.784 nan 8.190 nan 0.000 0.428 127 F N 6.026 125.992 119.950 0.027 0.000 2.450 127 F HA 0.675 5.204 4.527 0.002 0.000 0.332 127 F C -2.060 173.769 175.800 0.049 0.000 1.093 127 F CA -2.840 55.180 58.000 0.034 0.000 1.003 127 F CB 1.740 40.761 39.000 0.035 0.000 1.151 127 F HN 0.257 nan 8.300 nan 0.000 0.474 128 P HA 0.266 nan 4.420 nan 0.000 0.282 128 P C -1.074 176.328 177.300 0.170 0.000 1.249 128 P CA -0.358 62.848 63.100 0.177 0.000 0.806 128 P CB 1.530 33.321 31.700 0.152 0.000 0.984 129 L N 2.255 123.580 121.223 0.171 0.000 2.259 129 L HA 0.466 4.809 4.340 0.004 0.000 0.288 129 L C 0.876 177.807 176.870 0.102 0.000 1.051 129 L CA -0.769 54.148 54.840 0.128 0.000 0.824 129 L CB 0.700 42.837 42.059 0.130 0.000 1.206 129 L HN 0.375 nan 8.230 nan 0.000 0.429 130 A N 6.558 129.423 122.820 0.075 0.000 2.409 130 A HA 0.559 4.881 4.320 0.004 0.000 0.267 130 A C -2.161 175.439 177.584 0.027 0.000 1.127 130 A CA -1.223 50.848 52.037 0.056 0.000 0.795 130 A CB -0.231 18.800 19.000 0.051 0.000 1.061 130 A HN 0.420 nan 8.150 nan 0.000 0.502 131 P HA 0.233 nan 4.420 nan 0.000 0.271 131 P C 0.092 177.388 177.300 -0.007 0.000 1.216 131 P CA 0.329 63.415 63.100 -0.024 0.000 0.776 131 P CB 1.662 33.323 31.700 -0.065 0.000 0.881 132 S N 1.504 117.198 115.700 -0.010 0.000 4.335 132 S HA 0.053 4.525 4.470 0.004 0.000 0.258 132 S C 0.218 174.816 174.600 -0.005 0.000 0.994 132 S CA 0.383 58.582 58.200 -0.002 0.000 1.232 132 S CB -0.697 62.505 63.200 0.004 0.000 1.887 132 S HN 0.439 nan 8.310 nan 0.000 0.421 133 S N 1.348 117.046 115.700 -0.002 0.000 2.942 133 S HA 0.349 4.821 4.470 0.004 0.000 0.244 133 S C 0.531 175.128 174.600 -0.005 0.000 1.011 133 S CA 0.750 58.948 58.200 -0.004 0.000 1.102 133 S CB -0.720 62.479 63.200 -0.002 0.000 0.812 133 S HN 0.974 nan 8.310 nan 0.000 0.486 134 K N 0.637 121.032 120.400 -0.008 0.000 3.100 134 K HA 0.541 4.863 4.320 0.004 0.000 0.256 134 K C 0.194 176.782 176.600 -0.019 0.000 1.146 134 K CA -0.257 56.023 56.287 -0.012 0.000 1.233 134 K CB -0.643 31.848 32.500 -0.015 0.000 1.226 134 K HN 0.521 nan 8.250 nan 0.000 0.442 139 G N 0.796 109.592 108.800 -0.006 0.000 2.258 139 G HA2 -0.102 3.860 3.960 0.004 0.000 0.233 139 G HA3 -0.102 3.860 3.960 0.004 0.000 0.233 139 G C 0.440 175.334 174.900 -0.010 0.000 1.006 139 G CA 0.709 45.806 45.100 -0.006 0.000 0.620 139 G HN 1.490 nan 8.290 nan 0.000 0.511 140 T N 0.643 115.189 114.554 -0.015 0.000 2.912 140 T HA 0.798 5.150 4.350 0.004 0.000 0.288 140 T C -0.081 174.599 174.700 -0.034 0.000 1.030 140 T CA 0.371 62.456 62.100 -0.025 0.000 1.020 140 T CB 2.074 70.928 68.868 -0.023 0.000 1.056 140 T HN 1.464 nan 8.240 nan 0.000 0.480 141 A N 1.330 124.115 122.820 -0.057 0.000 2.350 141 A HA 0.894 5.216 4.320 0.004 0.000 0.324 141 A C -0.487 177.032 177.584 -0.109 0.000 1.118 141 A CA -0.883 51.108 52.037 -0.078 0.000 0.783 141 A CB 1.059 20.001 19.000 -0.097 0.000 1.236 141 A HN 1.090 nan 8.150 nan 0.000 0.457 142 A N 1.531 124.296 122.820 -0.091 0.000 2.342 142 A HA 0.791 5.113 4.320 0.004 0.000 0.323 142 A C -0.620 176.897 177.584 -0.111 0.000 1.125 142 A CA -0.437 51.541 52.037 -0.100 0.000 0.785 142 A CB 0.554 19.533 19.000 -0.035 0.000 1.221 142 A HN 1.984 nan 8.150 nan 0.000 0.463 143 L N -0.110 121.013 121.223 -0.168 0.000 2.403 143 L HA 1.100 5.442 4.340 0.004 0.000 0.253 143 L C 0.003 176.830 176.870 -0.071 0.000 1.045 143 L CA -0.071 54.699 54.840 -0.117 0.000 0.845 143 L CB 1.566 43.513 42.059 -0.187 0.000 1.447 143 L HN 1.237 nan 8.230 nan 0.000 0.411 144 G N -1.338 107.546 108.800 0.140 0.000 2.561 144 G HA2 0.559 4.521 3.960 0.004 0.000 0.310 144 G HA3 0.559 4.521 3.960 0.004 0.000 0.310 144 G C -2.026 173.169 174.900 0.491 0.000 1.292 144 G CA -0.410 44.922 45.100 0.386 0.000 0.811 144 G HN 0.796 nan 8.290 nan 0.000 0.482 145 c N -0.231 118.628 118.600 0.432 0.000 2.482 145 c HA 0.657 5.229 4.570 0.004 0.000 0.317 145 c C -0.573 173.616 174.090 0.166 0.000 1.197 145 c CA -0.567 55.885 56.329 0.206 0.000 1.432 145 c CB 0.687 43.205 42.510 0.013 0.000 2.062 145 c HN 0.742 nan 8.230 nan 0.000 0.471 146 L N 5.794 127.102 121.223 0.141 0.000 2.270 146 L HA 0.557 4.899 4.340 0.004 0.000 0.286 146 L C -0.451 176.456 176.870 0.062 0.000 1.059 146 L CA 0.229 55.157 54.840 0.147 0.000 0.839 146 L CB 0.673 42.867 42.059 0.224 0.000 1.221 146 L HN 0.489 nan 8.230 nan 0.000 0.431 147 V N 5.976 125.926 119.914 0.060 0.000 2.339 147 V HA 0.376 4.498 4.120 0.004 0.000 0.261 147 V C 0.332 176.502 176.094 0.126 0.000 1.058 147 V CA -0.409 61.893 62.300 0.004 0.000 0.897 147 V CB 0.359 32.162 31.823 -0.035 0.000 1.052 147 V HN 0.683 nan 8.190 nan 0.000 0.480 148 K N 3.271 123.707 120.400 0.060 0.000 2.378 148 K HA 0.382 4.704 4.320 0.004 0.000 0.252 148 K C -1.072 175.616 176.600 0.146 0.000 0.931 148 K CA -0.583 55.790 56.287 0.142 0.000 0.794 148 K CB 1.337 33.939 32.500 0.169 0.000 1.181 148 K HN 0.656 nan 8.250 nan 0.000 0.425 149 D N 2.511 122.992 120.400 0.135 0.000 3.241 149 D HA -0.208 4.434 4.640 0.004 0.000 0.248 149 D C -1.271 175.107 176.300 0.130 0.000 1.093 149 D CA 1.174 55.221 54.000 0.078 0.000 0.940 149 D CB -1.253 39.595 40.800 0.081 0.000 0.980 149 D HN 0.509 nan 8.370 nan 0.000 0.421 150 Y N -1.222 119.129 120.300 0.085 0.000 2.609 150 Y HA 0.823 5.374 4.550 0.003 0.000 0.342 150 Y C -1.401 174.684 175.900 0.307 0.000 1.058 150 Y CA -1.737 56.379 58.100 0.026 0.000 1.055 150 Y CB 1.620 39.908 38.460 -0.287 0.000 1.292 150 Y HN -0.000 nan 8.280 nan 0.000 0.476 151 F N 3.539 123.671 119.950 0.302 0.000 2.635 151 F HA 0.650 5.179 4.527 0.003 0.000 0.314 151 F C -2.890 173.172 175.800 0.436 0.000 1.119 151 F CA -1.928 56.292 58.000 0.367 0.000 1.000 151 F CB 2.435 41.555 39.000 0.201 0.000 1.278 151 F HN 0.457 nan 8.300 nan 0.000 0.446 152 P HA 0.199 nan 4.420 nan 0.000 0.328 152 P C -0.774 176.463 177.300 -0.104 0.000 1.305 152 P CA -0.131 62.526 63.100 -0.738 0.000 0.745 152 P CB 0.928 32.232 31.700 -0.662 0.000 1.462 153 E N -0.186 119.830 120.200 -0.307 0.000 2.391 153 E HA 0.221 4.573 4.350 0.004 0.000 0.255 153 E C -1.861 174.707 176.600 -0.053 0.000 1.187 153 E CA -0.936 55.363 56.400 -0.167 0.000 0.941 153 E CB -0.444 29.046 29.700 -0.351 0.000 1.010 153 E HN 0.402 nan 8.360 nan 0.000 0.458 154 P HA 0.260 nan 4.420 nan 0.000 0.288 154 P C -0.881 176.404 177.300 -0.026 0.000 1.297 154 P CA -0.607 62.480 63.100 -0.021 0.000 0.864 154 P CB 1.085 32.761 31.700 -0.039 0.000 1.237 155 V N -3.251 116.567 119.914 -0.161 0.000 2.960 155 V HA 0.918 5.040 4.120 0.004 0.000 0.315 155 V C -0.400 175.615 176.094 -0.131 0.000 1.087 155 V CA -0.690 61.483 62.300 -0.213 0.000 0.982 155 V CB 1.322 32.837 31.823 -0.513 0.000 1.039 155 V HN 0.774 nan 8.190 nan 0.000 0.437 156 T N 0.252 114.741 114.554 -0.109 0.000 2.912 156 T HA 0.844 5.196 4.350 0.004 0.000 0.288 156 T C -0.609 174.029 174.700 -0.102 0.000 1.030 156 T CA -0.715 61.338 62.100 -0.078 0.000 1.020 156 T CB 1.579 70.412 68.868 -0.058 0.000 1.056 156 T HN 1.157 nan 8.240 nan 0.000 0.480 157 V N 2.055 121.920 119.914 -0.082 0.000 2.588 157 V HA 0.805 4.928 4.120 0.004 0.000 0.304 157 V C 0.068 176.100 176.094 -0.103 0.000 1.042 157 V CA -0.851 61.368 62.300 -0.134 0.000 0.877 157 V CB 1.357 33.118 31.823 -0.104 0.000 0.996 157 V HN 1.295 nan 8.190 nan 0.000 0.425 158 S N 2.213 117.803 115.700 -0.182 0.000 2.667 158 S HA 0.842 5.314 4.470 0.004 0.000 0.292 158 S C -1.827 172.650 174.600 -0.204 0.000 1.126 158 S CA -0.778 57.379 58.200 -0.072 0.000 0.881 158 S CB 2.011 65.187 63.200 -0.040 0.000 1.132 158 S HN 0.594 nan 8.310 nan 0.000 0.492 159 W N 1.156 122.467 121.300 0.018 0.000 2.554 159 W HA 0.516 5.179 4.660 0.005 0.000 0.324 159 W C -0.194 176.342 176.519 0.029 0.000 1.018 159 W CA -0.301 57.068 57.345 0.039 0.000 1.243 159 W CB 0.991 30.489 29.460 0.063 0.000 1.345 159 W HN 0.860 nan 8.180 nan 0.000 0.441 160 N N 1.970 120.799 118.700 0.215 0.000 2.735 160 N HA -0.237 4.505 4.740 0.004 0.000 0.248 160 N C 0.012 175.561 175.510 0.065 0.000 1.083 160 N CA 1.813 54.932 53.050 0.114 0.000 0.703 160 N CB -1.733 36.820 38.487 0.110 0.000 1.005 160 N HN 0.493 nan 8.380 nan 0.000 0.550 161 S N -3.022 112.702 115.700 0.041 0.000 3.812 161 S HA -0.049 4.423 4.470 0.004 0.000 0.341 161 S C 1.276 175.893 174.600 0.029 0.000 1.057 161 S CA 1.478 59.687 58.200 0.015 0.000 1.015 161 S CB -1.679 61.522 63.200 0.002 0.000 0.893 161 S HN 1.704 nan 8.310 nan 0.000 0.476 162 G N -0.214 108.620 108.800 0.056 0.000 2.179 162 G HA2 -0.164 3.798 3.960 0.004 0.000 0.260 162 G HA3 -0.164 3.798 3.960 0.004 0.000 0.260 162 G C 1.007 175.939 174.900 0.054 0.000 0.977 162 G CA 1.017 46.151 45.100 0.055 0.000 0.641 162 G HN 1.822 nan 8.290 nan 0.000 0.533 163 A N -0.839 122.014 122.820 0.056 0.000 1.930 163 A HA 0.444 4.766 4.320 0.004 0.000 0.217 163 A C 1.388 179.000 177.584 0.048 0.000 1.175 163 A CA 1.834 53.895 52.037 0.039 0.000 0.627 163 A CB -0.001 19.016 19.000 0.028 0.000 0.815 163 A HN 1.393 nan 8.150 nan 0.000 0.443 164 L N 1.084 122.360 121.223 0.088 0.000 2.313 164 L HA 0.419 4.761 4.340 0.004 0.000 0.273 164 L C 0.871 177.788 176.870 0.078 0.000 1.028 164 L CA 0.713 55.601 54.840 0.080 0.000 0.871 164 L CB 0.922 43.053 42.059 0.119 0.000 1.242 164 L HN 0.287 nan 8.230 nan 0.000 0.434 165 T N -1.504 113.068 114.554 0.030 0.000 3.018 165 T HA 0.146 4.498 4.350 0.004 0.000 0.246 165 T C 0.812 175.483 174.700 -0.048 0.000 1.026 165 T CA 0.170 62.275 62.100 0.009 0.000 1.081 165 T CB -0.211 68.662 68.868 0.009 0.000 0.970 165 T HN 0.454 nan 8.240 nan 0.000 0.475 166 S N 1.852 117.523 115.700 -0.050 0.000 2.670 166 S HA 0.410 4.882 4.470 0.004 0.000 0.308 166 S C 1.517 176.041 174.600 -0.126 0.000 1.232 166 S CA 0.521 58.675 58.200 -0.078 0.000 1.126 166 S CB -0.435 62.734 63.200 -0.051 0.000 0.897 166 S HN 1.070 nan 8.310 nan 0.000 0.508 167 G N 1.992 110.684 108.800 -0.180 0.000 2.157 167 G HA2 -0.225 3.737 3.960 0.004 0.000 0.239 167 G HA3 -0.225 3.737 3.960 0.004 0.000 0.239 167 G C 0.026 174.725 174.900 -0.336 0.000 0.982 167 G CA -0.191 44.765 45.100 -0.241 0.000 0.650 167 G HN 0.713 nan 8.290 nan 0.000 0.527 168 V N 0.542 120.269 119.914 -0.312 0.000 2.546 168 V HA 0.609 4.731 4.120 0.004 0.000 0.284 168 V C 0.242 176.158 176.094 -0.298 0.000 1.050 168 V CA -0.257 61.892 62.300 -0.252 0.000 0.981 168 V CB 1.333 33.096 31.823 -0.099 0.000 0.990 168 V HN 0.404 nan 8.190 nan 0.000 0.474 169 H N 1.194 120.207 119.070 -0.094 0.000 3.013 169 H HA 0.408 4.966 4.556 0.003 0.000 0.326 169 H C -0.479 174.744 175.328 -0.176 0.000 0.973 169 H CA -0.415 55.504 56.048 -0.215 0.000 1.369 169 H CB 1.464 31.012 29.762 -0.357 0.000 1.598 169 H HN 0.653 nan 8.280 nan 0.000 0.518 170 T N 4.243 118.787 114.554 -0.017 0.000 2.744 170 T HA 0.222 4.574 4.350 0.004 0.000 0.291 170 T C 0.007 174.685 174.700 -0.036 0.000 0.957 170 T CA -0.522 61.614 62.100 0.060 0.000 1.002 170 T CB 0.165 69.095 68.868 0.104 0.000 0.919 170 T HN 0.226 nan 8.240 nan 0.000 0.468 171 F N 3.866 123.891 119.950 0.125 0.000 2.429 171 F HA 0.308 4.837 4.527 0.003 0.000 0.348 171 F C -1.503 174.354 175.800 0.094 0.000 1.109 171 F CA -2.040 56.018 58.000 0.097 0.000 1.232 171 F CB 0.129 39.182 39.000 0.088 0.000 1.157 171 F HN 0.358 nan 8.300 nan 0.000 0.564 172 P HA 0.027 nan 4.420 nan 0.000 0.265 172 P C -0.900 176.526 177.300 0.210 0.000 1.187 172 P CA -0.133 63.077 63.100 0.184 0.000 0.766 172 P CB 0.372 32.169 31.700 0.162 0.000 0.820 173 A N 2.826 125.756 122.820 0.184 0.000 2.498 173 A HA 0.394 4.716 4.320 0.004 0.000 0.239 173 A C 0.269 177.991 177.584 0.230 0.000 1.068 173 A CA -0.097 52.072 52.037 0.220 0.000 0.766 173 A CB -0.310 18.794 19.000 0.173 0.000 1.003 173 A HN 0.460 nan 8.150 nan 0.000 0.497 174 V N 1.065 121.109 119.914 0.218 0.000 2.715 174 V HA 0.715 4.837 4.120 0.004 0.000 0.310 174 V C -0.319 175.860 176.094 0.142 0.000 1.054 174 V CA -1.214 61.187 62.300 0.169 0.000 0.928 174 V CB 1.426 33.303 31.823 0.091 0.000 1.007 174 V HN 0.820 nan 8.190 nan 0.000 0.437 175 L N 3.714 124.960 121.223 0.038 0.000 2.290 175 L HA 0.492 4.834 4.340 0.004 0.000 0.284 175 L C 0.292 177.082 176.870 -0.133 0.000 1.078 175 L CA 0.361 55.078 54.840 -0.205 0.000 0.815 175 L CB 0.674 42.599 42.059 -0.223 0.000 1.162 175 L HN 0.929 nan 8.230 nan 0.000 0.435 176 Q N 1.708 121.411 119.800 -0.161 0.000 2.256 176 Q HA 0.247 4.589 4.340 0.004 0.000 0.232 176 Q C 1.187 177.123 176.000 -0.107 0.000 0.965 176 Q CA 0.199 55.943 55.803 -0.099 0.000 0.908 176 Q CB 1.037 29.729 28.738 -0.077 0.000 1.209 176 Q HN 0.811 nan 8.270 nan 0.000 0.489 177 S N -0.640 115.017 115.700 -0.072 0.000 2.447 177 S HA -0.163 4.309 4.470 0.004 0.000 0.233 177 S C 1.742 176.294 174.600 -0.079 0.000 1.006 177 S CA 1.112 59.272 58.200 -0.067 0.000 0.957 177 S CB -0.331 62.842 63.200 -0.046 0.000 0.773 177 S HN 0.672 nan 8.310 nan 0.000 0.507 178 S N 0.904 116.554 115.700 -0.084 0.000 2.595 178 S HA 0.283 4.755 4.470 0.004 0.000 0.235 178 S C 1.774 176.289 174.600 -0.141 0.000 0.974 178 S CA 0.689 58.832 58.200 -0.094 0.000 0.942 178 S CB -1.022 62.133 63.200 -0.076 0.000 0.766 178 S HN 1.386 nan 8.310 nan 0.000 0.536 179 G N 0.408 109.103 108.800 -0.175 0.000 2.205 179 G HA2 -0.240 3.722 3.960 0.004 0.000 0.261 179 G HA3 -0.240 3.722 3.960 0.004 0.000 0.261 179 G C -0.023 174.680 174.900 -0.328 0.000 0.980 179 G CA 0.428 45.377 45.100 -0.251 0.000 0.632 179 G HN 0.558 nan 8.290 nan 0.000 0.533 180 L N -0.239 120.833 121.223 -0.253 0.000 2.375 180 L HA 0.682 5.024 4.340 0.004 0.000 0.268 180 L C 0.660 177.341 176.870 -0.315 0.000 1.058 180 L CA -1.468 53.245 54.840 -0.211 0.000 0.803 180 L CB 0.797 42.800 42.059 -0.093 0.000 1.212 180 L HN 0.092 nan 8.230 nan 0.000 0.451 181 Y N -0.013 120.099 120.300 -0.313 0.000 2.374 181 Y HA 0.468 5.020 4.550 0.003 0.000 0.322 181 Y C 0.551 176.181 175.900 -0.450 0.000 1.275 181 Y CA -0.049 57.760 58.100 -0.486 0.000 1.307 181 Y CB 1.690 39.611 38.460 -0.899 0.000 1.282 181 Y HN 0.468 nan 8.280 nan 0.000 0.509 182 S N 1.344 117.058 115.700 0.024 0.000 2.550 182 S HA 0.809 5.281 4.470 0.004 0.000 0.270 182 S C -1.936 172.803 174.600 0.232 0.000 1.145 182 S CA -0.656 57.638 58.200 0.156 0.000 0.852 182 S CB 0.791 64.056 63.200 0.108 0.000 1.119 182 S HN 0.597 nan 8.310 nan 0.000 0.465 183 L N 0.234 121.620 121.223 0.272 0.000 2.600 183 L HA 0.927 5.270 4.340 0.004 0.000 0.257 183 L C -0.679 176.314 176.870 0.205 0.000 1.048 183 L CA -0.500 54.483 54.840 0.239 0.000 0.869 183 L CB 1.320 43.541 42.059 0.270 0.000 1.482 183 L HN 0.445 nan 8.230 nan 0.000 0.408 184 S N -0.257 115.584 115.700 0.235 0.000 2.566 184 S HA 0.852 5.324 4.470 0.004 0.000 0.298 184 S C -0.978 173.844 174.600 0.369 0.000 1.083 184 S CA -0.494 57.859 58.200 0.255 0.000 0.978 184 S CB 1.749 65.062 63.200 0.189 0.000 1.073 184 S HN 0.817 nan 8.310 nan 0.000 0.491 185 S N 1.179 117.094 115.700 0.358 0.000 2.521 185 S HA 0.818 5.290 4.470 0.004 0.000 0.295 185 S C -1.053 173.853 174.600 0.511 0.000 1.098 185 S CA -0.567 57.898 58.200 0.440 0.000 0.999 185 S CB 0.975 64.433 63.200 0.429 0.000 1.034 185 S HN 0.702 nan 8.310 nan 0.000 0.483 186 V N 1.506 121.648 119.914 0.381 0.000 3.007 186 V HA 0.976 5.098 4.120 0.004 0.000 0.311 186 V C -0.810 175.215 176.094 -0.115 0.000 1.120 186 V CA -0.803 61.601 62.300 0.174 0.000 0.980 186 V CB 1.434 33.400 31.823 0.238 0.000 1.033 186 V HN 0.684 nan 8.190 nan 0.000 0.429 187 V N 2.336 122.029 119.914 -0.368 0.000 2.808 187 V HA 0.803 4.925 4.120 0.004 0.000 0.308 187 V C -0.105 175.798 176.094 -0.318 0.000 1.099 187 V CA 0.439 62.474 62.300 -0.442 0.000 0.920 187 V CB 2.530 33.886 31.823 -0.778 0.000 1.014 187 V HN 1.377 nan 8.190 nan 0.000 0.425 188 T N 4.431 118.861 114.554 -0.207 0.000 2.767 188 T HA 0.735 5.087 4.350 0.004 0.000 0.288 188 T C -0.272 174.333 174.700 -0.158 0.000 0.963 188 T CA -0.222 61.788 62.100 -0.150 0.000 1.019 188 T CB 1.127 69.952 68.868 -0.071 0.000 0.923 188 T HN 1.540 nan 8.240 nan 0.000 0.468 189 V N -0.244 119.570 119.914 -0.166 0.000 3.102 189 V HA 0.819 4.941 4.120 0.004 0.000 0.312 189 V C -3.205 172.851 176.094 -0.063 0.000 1.135 189 V CA -3.377 58.858 62.300 -0.109 0.000 1.022 189 V CB 1.780 33.502 31.823 -0.168 0.000 1.056 189 V HN 0.579 nan 8.190 nan 0.000 0.436 190 P HA 0.285 nan 4.420 nan 0.000 0.267 190 P C 0.816 178.118 177.300 0.004 0.000 1.209 190 P CA 0.337 63.439 63.100 0.003 0.000 0.763 190 P CB 1.000 32.714 31.700 0.024 0.000 0.816 191 S N 2.836 118.531 115.700 -0.008 0.000 2.427 191 S HA -0.239 4.233 4.470 0.004 0.000 0.231 191 S C 1.965 176.573 174.600 0.013 0.000 1.045 191 S CA 2.329 60.525 58.200 -0.008 0.000 1.154 191 S CB -1.395 61.801 63.200 -0.007 0.000 1.093 191 S HN 0.710 nan 8.310 nan 0.000 0.422 192 S N 2.415 118.126 115.700 0.018 0.000 2.423 192 S HA -0.199 4.273 4.470 0.004 0.000 0.238 192 S C 1.884 176.510 174.600 0.044 0.000 1.028 192 S CA 1.516 59.732 58.200 0.025 0.000 1.000 192 S CB -1.046 62.165 63.200 0.019 0.000 0.797 192 S HN 0.703 nan 8.310 nan 0.000 0.487 193 S N 1.912 117.648 115.700 0.062 0.000 2.507 193 S HA 0.114 4.586 4.470 0.004 0.000 0.235 193 S C 1.555 176.246 174.600 0.152 0.000 0.988 193 S CA 0.551 58.810 58.200 0.098 0.000 0.944 193 S CB -0.879 62.399 63.200 0.130 0.000 0.762 193 S HN 0.584 nan 8.310 nan 0.000 0.526 194 L N 1.504 122.810 121.223 0.138 0.000 2.633 194 L HA 0.113 4.455 4.340 0.004 0.000 0.235 194 L C 2.595 179.540 176.870 0.125 0.000 1.163 194 L CA 0.176 55.120 54.840 0.173 0.000 0.859 194 L CB -1.446 40.660 42.059 0.079 0.000 0.973 194 L HN 0.501 nan 8.230 nan 0.000 0.451 195 G N 0.037 108.888 108.800 0.086 0.000 3.017 195 G HA2 -0.417 3.546 3.960 0.004 0.000 0.232 195 G HA3 -0.417 3.546 3.960 0.004 0.000 0.232 195 G C 1.009 175.943 174.900 0.056 0.000 1.165 195 G CA 2.345 47.480 45.100 0.057 0.000 0.761 195 G HN 0.408 nan 8.290 nan 0.000 0.876 196 T N -3.595 110.985 114.554 0.044 0.000 11.460 196 T HA -0.195 4.157 4.350 0.004 0.000 0.365 196 T C 0.115 174.817 174.700 0.004 0.000 1.800 196 T CA 1.403 63.517 62.100 0.025 0.000 3.011 196 T CB -1.399 67.484 68.868 0.026 0.000 2.139 196 T HN 0.879 nan 8.240 nan 0.000 0.259 197 Q N 2.505 122.311 119.800 0.009 0.000 2.271 197 Q HA 0.671 5.013 4.340 0.004 0.000 0.258 197 Q C -0.858 175.022 176.000 -0.201 0.000 0.936 197 Q CA 0.042 55.770 55.803 -0.125 0.000 0.909 197 Q CB 1.806 30.444 28.738 -0.168 0.000 1.253 197 Q HN 0.458 nan 8.270 nan 0.000 0.440 198 T N 4.530 118.933 114.554 -0.252 0.000 2.845 198 T HA 0.381 4.733 4.350 0.004 0.000 0.288 198 T C -1.171 173.355 174.700 -0.289 0.000 0.980 198 T CA 0.079 62.095 62.100 -0.139 0.000 1.071 198 T CB 0.180 69.018 68.868 -0.051 0.000 0.941 198 T HN 0.424 nan 8.240 nan 0.000 0.487 199 Y N 3.736 124.110 120.300 0.122 0.000 2.426 199 Y HA 0.468 5.020 4.550 0.003 0.000 0.325 199 Y C 0.358 176.422 175.900 0.274 0.000 0.989 199 Y CA -1.147 57.084 58.100 0.218 0.000 1.284 199 Y CB 0.728 39.303 38.460 0.192 0.000 1.104 199 Y HN 0.533 nan 8.280 nan 0.000 0.481 200 I N 2.356 123.122 120.570 0.328 0.000 2.378 200 I HA 0.718 4.890 4.170 0.004 0.000 0.291 200 I C -0.293 175.824 176.117 -0.000 0.000 0.992 200 I CA -0.746 60.642 61.300 0.147 0.000 1.154 200 I CB 1.001 39.031 38.000 0.050 0.000 1.315 200 I HN 0.669 nan 8.210 nan 0.000 0.448 201 c N 5.328 123.719 118.600 -0.348 0.000 2.365 201 c HA 0.628 5.200 4.570 0.004 0.000 0.349 201 c C -0.524 173.287 174.090 -0.466 0.000 1.191 201 c CA -0.491 55.318 56.329 -0.867 0.000 2.114 201 c CB 1.164 42.615 42.510 -1.765 0.000 2.367 201 c HN 0.865 nan 8.230 nan 0.000 0.530 202 N N 2.791 121.229 118.700 -0.437 0.000 2.524 202 N HA 0.467 5.209 4.740 0.004 0.000 0.261 202 N C -0.816 174.550 175.510 -0.240 0.000 0.998 202 N CA -0.233 52.666 53.050 -0.251 0.000 0.915 202 N CB 1.767 40.150 38.487 -0.173 0.000 1.187 202 N HN 0.683 nan 8.380 nan 0.000 0.507 203 V N 1.864 121.654 119.914 -0.206 0.000 2.539 203 V HA 0.477 4.599 4.120 0.004 0.000 0.292 203 V C 0.177 176.191 176.094 -0.134 0.000 1.045 203 V CA -0.698 61.491 62.300 -0.184 0.000 0.945 203 V CB 1.443 33.147 31.823 -0.198 0.000 0.993 203 V HN 0.552 nan 8.190 nan 0.000 0.464 204 N N 1.316 119.944 118.700 -0.120 0.000 2.397 204 N HA 0.313 5.055 4.740 0.004 0.000 0.291 204 N C -1.248 174.239 175.510 -0.037 0.000 1.065 204 N CA -0.503 52.503 53.050 -0.074 0.000 0.884 204 N CB 1.435 39.878 38.487 -0.073 0.000 1.551 204 N HN 0.878 nan 8.380 nan 0.000 0.487 205 H N 3.203 122.189 119.070 -0.141 0.000 2.675 205 H HA 0.212 4.769 4.556 0.003 0.000 0.258 205 H C 0.340 175.618 175.328 -0.083 0.000 1.271 205 H CA -0.250 55.714 56.048 -0.141 0.000 1.462 205 H CB 0.899 30.573 29.762 -0.147 0.000 1.467 205 H HN 0.553 nan 8.280 nan 0.000 0.501 206 K N 2.962 123.225 120.400 -0.229 0.000 2.063 206 K HA -0.081 4.241 4.320 0.004 0.000 0.208 206 K C -0.989 175.433 176.600 -0.297 0.000 1.048 206 K CA 1.492 57.657 56.287 -0.203 0.000 0.928 206 K CB -0.258 32.154 32.500 -0.146 0.000 0.713 206 K HN 0.447 nan 8.250 nan 0.000 0.442 207 P HA -0.092 nan 4.420 nan 0.000 0.225 207 P C 0.477 177.589 177.300 -0.314 0.000 1.148 207 P CA 1.167 64.002 63.100 -0.441 0.000 0.779 207 P CB 0.212 31.615 31.700 -0.496 0.000 0.780 208 S N -2.500 113.017 115.700 -0.305 0.000 2.554 208 S HA 0.155 4.627 4.470 0.004 0.000 0.226 208 S C 0.867 175.465 174.600 -0.002 0.000 0.980 208 S CA -0.242 57.971 58.200 0.022 0.000 0.939 208 S CB -1.056 62.313 63.200 0.282 0.000 0.832 208 S HN -0.032 nan 8.310 nan 0.000 0.486 209 N N 1.532 120.194 118.700 -0.063 0.000 2.710 209 N HA -0.150 4.592 4.740 0.004 0.000 0.249 209 N C -0.936 174.567 175.510 -0.011 0.000 1.059 209 N CA 1.139 54.165 53.050 -0.040 0.000 0.720 209 N CB -1.839 36.631 38.487 -0.028 0.000 0.983 209 N HN 0.587 nan 8.380 nan 0.000 0.544 210 T N 0.893 115.454 114.554 0.011 0.000 2.902 210 T HA 0.524 4.876 4.350 0.004 0.000 0.283 210 T C 0.074 174.771 174.700 -0.005 0.000 1.009 210 T CA -0.431 61.681 62.100 0.021 0.000 1.051 210 T CB 1.680 70.584 68.868 0.060 0.000 0.999 210 T HN 0.102 nan 8.240 nan 0.000 0.474 211 K N 1.861 122.247 120.400 -0.023 0.000 2.565 211 K HA 0.599 4.921 4.320 0.004 0.000 0.249 211 K C -1.558 175.011 176.600 -0.052 0.000 0.958 211 K CA -0.620 55.641 56.287 -0.044 0.000 0.806 211 K CB 2.227 34.702 32.500 -0.041 0.000 1.194 211 K HN 0.293 nan 8.250 nan 0.000 0.434 212 V N 2.306 122.175 119.914 -0.076 0.000 2.628 212 V HA 0.395 4.518 4.120 0.004 0.000 0.306 212 V C -0.759 175.276 176.094 -0.099 0.000 1.045 212 V CA -0.893 61.359 62.300 -0.081 0.000 0.905 212 V CB 2.081 33.846 31.823 -0.096 0.000 0.997 212 V HN 0.691 nan 8.190 nan 0.000 0.436 213 D N 3.231 123.583 120.400 -0.081 0.000 2.362 213 D HA 0.555 5.197 4.640 0.004 0.000 0.247 213 D C -0.617 175.640 176.300 -0.073 0.000 1.050 213 D CA -0.477 53.469 54.000 -0.089 0.000 0.839 213 D CB 2.698 43.461 40.800 -0.062 0.000 1.283 213 D HN 0.534 nan 8.370 nan 0.000 0.477 214 K N 1.245 121.592 120.400 -0.088 0.000 2.535 214 K HA 0.230 4.552 4.320 0.004 0.000 0.250 214 K C -0.967 175.635 176.600 0.004 0.000 0.948 214 K CA -0.803 55.459 56.287 -0.040 0.000 0.796 214 K CB 2.099 34.570 32.500 -0.047 0.000 1.216 214 K HN 0.112 nan 8.250 nan 0.000 0.432 215 K N 4.047 124.477 120.400 0.051 0.000 2.349 215 K HA 0.176 4.498 4.320 0.004 0.000 0.288 215 K C -0.551 176.131 176.600 0.137 0.000 1.058 215 K CA -0.517 55.835 56.287 0.108 0.000 0.953 215 K CB 0.789 33.342 32.500 0.088 0.000 0.997 215 K HN 0.388 nan 8.250 nan 0.000 0.477 216 V N 4.012 124.054 119.914 0.214 0.000 2.953 216 V HA 0.241 4.363 4.120 0.004 0.000 0.304 216 V C -0.051 176.148 176.094 0.176 0.000 1.073 216 V CA -0.184 62.240 62.300 0.207 0.000 1.064 216 V CB 1.260 33.256 31.823 0.289 0.000 1.047 216 V HN 0.972 nan 8.190 nan 0.000 0.478 217 E N 1.850 122.128 120.200 0.129 0.000 2.380 217 E HA 0.464 4.816 4.350 0.004 0.000 0.281 217 E C -3.155 173.489 176.600 0.074 0.000 0.999 217 E CA -2.020 54.444 56.400 0.108 0.000 0.800 217 E CB 1.483 31.241 29.700 0.097 0.000 1.228 217 E HN 0.341 nan 8.360 nan 0.000 0.436 218 P HA 0.019 nan 4.420 nan 0.000 0.271 218 P C -0.836 176.485 177.300 0.034 0.000 1.228 218 P CA 0.109 63.233 63.100 0.040 0.000 0.797 218 P CB 0.451 32.175 31.700 0.040 0.000 0.914 219 K N 0.000 120.414 120.400 0.024 0.000 2.780 219 K HA 0.000 4.322 4.320 0.004 0.000 0.191 219 K CA 0.000 56.299 56.287 0.020 0.000 0.838 219 K CB 0.000 32.511 32.500 0.019 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543