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 1loc_1_C DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQQNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNAAT NVLTVSLTYP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.730 174.700 0.050 0.000 1.109 1 T CA 0.000 62.123 62.100 0.038 0.000 1.349 1 T CB 0.000 68.888 68.868 0.033 0.000 0.612 2 E N 1.347 121.583 120.200 0.060 0.000 2.272 2 E HA 0.691 5.041 4.350 -0.000 0.000 0.269 2 E C -0.762 175.886 176.600 0.079 0.000 0.877 2 E CA -0.986 55.461 56.400 0.079 0.000 0.755 2 E CB 2.170 31.940 29.700 0.116 0.000 1.192 2 E HN 0.715 nan 8.360 nan 0.000 0.422 3 T N -0.809 113.792 114.554 0.078 0.000 2.909 3 T HA 0.632 4.981 4.350 -0.000 0.000 0.299 3 T C -0.473 174.280 174.700 0.089 0.000 1.073 3 T CA -0.751 61.396 62.100 0.079 0.000 0.999 3 T CB 1.827 70.731 68.868 0.060 0.000 1.098 3 T HN 0.205 nan 8.240 nan 0.000 0.477 4 T N 2.183 116.795 114.554 0.097 0.000 2.848 4 T HA 0.754 5.104 4.350 -0.000 0.000 0.285 4 T C -0.812 173.936 174.700 0.079 0.000 0.995 4 T CA -0.707 61.466 62.100 0.122 0.000 0.970 4 T CB 1.639 70.606 68.868 0.166 0.000 0.976 4 T HN 0.811 nan 8.240 nan 0.000 0.441 5 S N 2.134 117.882 115.700 0.079 0.000 2.564 5 S HA 0.920 5.390 4.470 -0.000 0.000 0.274 5 S C -1.385 173.247 174.600 0.055 0.000 1.124 5 S CA -0.994 57.193 58.200 -0.022 0.000 0.869 5 S CB 1.453 64.638 63.200 -0.024 0.000 1.105 5 S HN 0.790 nan 8.310 nan 0.000 0.472 6 F N -1.154 118.710 119.950 -0.143 0.000 2.744 6 F HA 0.827 5.355 4.527 0.001 0.000 0.311 6 F C -1.009 174.719 175.800 -0.120 0.000 1.144 6 F CA -0.883 57.032 58.000 -0.142 0.000 0.938 6 F CB 0.850 39.687 39.000 -0.273 0.000 1.292 6 F HN 0.609 nan 8.300 nan 0.000 0.444 7 S N 1.359 117.132 115.700 0.122 0.000 2.540 7 S HA 0.869 5.339 4.470 -0.000 0.000 0.275 7 S C -1.454 173.188 174.600 0.069 0.000 1.123 7 S CA -0.715 57.503 58.200 0.030 0.000 0.907 7 S CB 1.789 64.967 63.200 -0.037 0.000 1.081 7 S HN 0.836 nan 8.310 nan 0.000 0.476 8 I N 2.400 122.958 120.570 -0.019 0.000 2.476 8 I HA 0.280 4.450 4.170 -0.000 0.000 0.281 8 I C 0.621 176.554 176.117 -0.307 0.000 1.040 8 I CA -0.566 60.592 61.300 -0.236 0.000 1.094 8 I CB 1.971 39.681 38.000 -0.483 0.000 1.219 8 I HN 0.748 nan 8.210 nan 0.000 0.450 9 T N 3.399 117.839 114.554 -0.191 0.000 2.942 9 T HA 0.037 4.386 4.350 -0.000 0.000 0.265 9 T C 0.708 175.341 174.700 -0.111 0.000 1.062 9 T CA 1.222 63.256 62.100 -0.109 0.000 1.139 9 T CB 0.063 68.897 68.868 -0.057 0.000 0.883 9 T HN 0.367 nan 8.240 nan 0.000 0.468 10 K N 0.384 120.679 120.400 -0.174 0.000 2.535 10 K HA 0.379 4.699 4.320 -0.000 0.000 0.251 10 K C -1.880 174.653 176.600 -0.111 0.000 0.942 10 K CA -0.566 55.690 56.287 -0.052 0.000 0.798 10 K CB 1.303 33.805 32.500 0.003 0.000 1.267 10 K HN 0.003 nan 8.250 nan 0.000 0.434 11 F N 1.062 121.045 119.950 0.055 0.000 2.404 11 F HA 0.383 4.910 4.527 -0.001 0.000 0.345 11 F C 1.269 177.097 175.800 0.046 0.000 1.110 11 F CA 0.021 58.059 58.000 0.064 0.000 1.130 11 F CB 1.521 40.565 39.000 0.073 0.000 1.129 11 F HN 0.548 nan 8.300 nan 0.000 0.500 12 G N 2.590 111.514 108.800 0.206 0.000 2.511 12 G HA2 0.381 4.341 3.960 -0.000 0.000 0.316 12 G HA3 0.381 4.341 3.960 -0.000 0.000 0.316 12 G C -1.856 173.118 174.900 0.123 0.000 1.210 12 G CA -1.358 43.820 45.100 0.130 0.000 0.969 12 G HN 0.413 nan 8.290 nan 0.000 0.492 13 P HA -0.072 nan 4.420 nan 0.000 0.220 13 P C 0.059 177.387 177.300 0.047 0.000 1.148 13 P CA 1.220 64.352 63.100 0.053 0.000 0.803 13 P CB 0.443 32.170 31.700 0.044 0.000 0.782 14 D N -0.082 120.359 120.400 0.068 0.000 2.456 14 D HA 0.155 4.795 4.640 -0.000 0.000 0.287 14 D C -0.596 175.775 176.300 0.117 0.000 1.186 14 D CA -0.471 53.573 54.000 0.073 0.000 0.916 14 D CB -0.162 40.668 40.800 0.051 0.000 1.029 14 D HN -0.254 nan 8.370 nan 0.000 0.498 15 Q N 1.822 121.740 119.800 0.196 0.000 2.673 15 Q HA 0.203 4.543 4.340 -0.000 0.000 0.224 15 Q C 0.668 176.801 176.000 0.222 0.000 1.226 15 Q CA 0.017 55.964 55.803 0.240 0.000 1.019 15 Q CB 0.626 29.600 28.738 0.394 0.000 1.312 15 Q HN 0.390 nan 8.270 nan 0.000 0.566 16 Q N 0.858 120.729 119.800 0.119 0.000 2.488 16 Q HA -0.066 4.274 4.340 -0.000 0.000 0.211 16 Q C 0.506 176.500 176.000 -0.010 0.000 0.967 16 Q CA 0.711 56.556 55.803 0.070 0.000 0.926 16 Q CB 0.321 29.081 28.738 0.037 0.000 0.992 16 Q HN 0.632 nan 8.270 nan 0.000 0.506 17 N N -0.006 118.670 118.700 -0.039 0.000 2.314 17 N HA 0.027 4.767 4.740 -0.000 0.000 0.200 17 N C -0.169 175.198 175.510 -0.238 0.000 1.135 17 N CA 0.195 53.144 53.050 -0.168 0.000 0.835 17 N CB 0.202 38.618 38.487 -0.119 0.000 0.989 17 N HN 0.115 nan 8.380 nan 0.000 0.478 18 L N 0.304 121.423 121.223 -0.172 0.000 2.341 18 L HA 0.568 4.908 4.340 -0.000 0.000 0.267 18 L C -0.368 176.266 176.870 -0.394 0.000 1.009 18 L CA -1.057 53.585 54.840 -0.330 0.000 0.819 18 L CB 2.242 44.012 42.059 -0.481 0.000 1.323 18 L HN -0.134 nan 8.230 nan 0.000 0.425 19 I N 1.385 121.692 120.570 -0.439 0.000 2.378 19 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 19 I C -0.948 174.927 176.117 -0.404 0.000 0.992 19 I CA -0.226 60.905 61.300 -0.282 0.000 1.154 19 I CB 1.361 39.255 38.000 -0.177 0.000 1.315 19 I HN 0.264 nan 8.210 nan 0.000 0.448 20 F N 4.583 124.536 119.950 0.004 0.000 2.450 20 F HA 0.549 5.076 4.527 -0.000 0.000 0.332 20 F C 0.249 176.061 175.800 0.021 0.000 1.093 20 F CA -0.370 57.644 58.000 0.023 0.000 1.003 20 F CB 1.465 40.492 39.000 0.045 0.000 1.151 20 F HN 0.362 nan 8.300 nan 0.000 0.474 21 Q N 0.882 120.789 119.800 0.180 0.000 2.456 21 Q HA 0.623 4.963 4.340 -0.000 0.000 0.283 21 Q C 0.249 176.316 176.000 0.112 0.000 1.084 21 Q CA -0.631 55.237 55.803 0.109 0.000 0.801 21 Q CB 2.695 31.467 28.738 0.056 0.000 1.434 21 Q HN 0.899 nan 8.270 nan 0.000 0.419 22 G N 1.610 110.454 108.800 0.073 0.000 2.550 22 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.277 22 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.277 22 G C -0.380 174.567 174.900 0.078 0.000 1.190 22 G CA 0.274 45.412 45.100 0.063 0.000 0.971 22 G HN 0.731 nan 8.290 nan 0.000 0.559 23 D N 1.886 122.340 120.400 0.089 0.000 2.463 23 D HA 0.373 5.013 4.640 -0.000 0.000 0.224 23 D C 1.186 177.608 176.300 0.204 0.000 1.174 23 D CA 0.748 54.805 54.000 0.094 0.000 0.829 23 D CB -0.063 40.770 40.800 0.056 0.000 0.993 23 D HN 0.726 nan 8.370 nan 0.000 0.497 24 G N 0.976 109.918 108.800 0.236 0.000 2.442 24 G HA2 0.356 4.316 3.960 -0.000 0.000 0.249 24 G HA3 0.356 4.316 3.960 -0.000 0.000 0.249 24 G C -0.529 174.570 174.900 0.332 0.000 1.263 24 G CA 0.073 45.351 45.100 0.298 0.000 0.846 24 G HN 0.131 nan 8.290 nan 0.000 0.555 25 Y N -1.332 118.919 120.300 -0.082 0.000 2.788 25 Y HA 0.720 5.270 4.550 0.000 0.000 0.335 25 Y C -0.302 175.427 175.900 -0.286 0.000 1.287 25 Y CA -1.362 56.445 58.100 -0.488 0.000 1.068 25 Y CB 0.481 38.714 38.460 -0.378 0.000 1.340 25 Y HN 0.727 nan 8.280 nan 0.000 0.449 26 T N -0.336 113.904 114.554 -0.522 0.000 2.824 26 T HA 0.689 5.039 4.350 -0.000 0.000 0.280 26 T C -0.592 173.905 174.700 -0.338 0.000 0.995 26 T CA -0.387 61.496 62.100 -0.362 0.000 1.009 26 T CB 1.591 70.431 68.868 -0.046 0.000 0.955 26 T HN 1.028 nan 8.240 nan 0.000 0.452 27 T N 1.275 115.650 114.554 -0.299 0.000 3.012 27 T HA 0.437 4.787 4.350 -0.000 0.000 0.330 27 T C -1.131 173.525 174.700 -0.072 0.000 1.321 27 T CA -0.721 61.293 62.100 -0.144 0.000 1.067 27 T CB 0.554 69.329 68.868 -0.156 0.000 1.235 27 T HN 0.652 nan 8.240 nan 0.000 0.479 28 K N 2.848 123.243 120.400 -0.008 0.000 3.035 28 K HA -0.140 4.180 4.320 -0.000 0.000 0.262 28 K C 0.329 176.948 176.600 0.031 0.000 1.024 28 K CA 1.353 57.647 56.287 0.012 0.000 0.748 28 K CB -1.507 30.995 32.500 0.003 0.000 1.247 28 K HN 0.771 nan 8.250 nan 0.000 0.482 29 E N -2.416 117.817 120.200 0.055 0.000 2.660 29 E HA -0.289 4.061 4.350 -0.000 0.000 0.260 29 E C -0.161 176.554 176.600 0.192 0.000 1.122 29 E CA 1.302 57.775 56.400 0.122 0.000 0.755 29 E CB -1.204 28.556 29.700 0.100 0.000 1.345 29 E HN 0.630 nan 8.360 nan 0.000 0.421 30 R N -0.257 120.290 120.500 0.080 0.000 2.854 30 R HA 0.576 4.916 4.340 -0.000 0.000 0.271 30 R C -0.176 175.960 176.300 -0.274 0.000 0.996 30 R CA -1.176 54.919 56.100 -0.009 0.000 0.961 30 R CB 1.222 31.493 30.300 -0.049 0.000 1.182 30 R HN -0.006 nan 8.270 nan 0.000 0.479 31 L N 1.212 122.057 121.223 -0.630 0.000 2.260 31 L HA 0.300 4.640 4.340 -0.000 0.000 0.289 31 L C -0.777 175.901 176.870 -0.320 0.000 1.057 31 L CA 0.535 55.003 54.840 -0.620 0.000 0.811 31 L CB 1.338 42.800 42.059 -0.995 0.000 1.184 31 L HN 0.510 nan 8.230 nan 0.000 0.429 32 T N 6.922 121.288 114.554 -0.313 0.000 2.727 32 T HA 0.272 4.622 4.350 -0.000 0.000 0.298 32 T C 1.202 175.868 174.700 -0.056 0.000 0.942 32 T CA -0.460 61.514 62.100 -0.210 0.000 0.997 32 T CB 0.915 69.578 68.868 -0.341 0.000 0.917 32 T HN 0.419 nan 8.240 nan 0.000 0.487 33 L N 2.970 124.209 121.223 0.027 0.000 2.130 33 L HA 0.190 4.530 4.340 -0.000 0.000 0.200 33 L C 1.643 178.585 176.870 0.119 0.000 1.075 33 L CA 1.279 56.183 54.840 0.106 0.000 0.768 33 L CB -1.076 41.077 42.059 0.157 0.000 0.933 33 L HN 0.699 nan 8.230 nan 0.000 0.451 34 T N -2.510 112.108 114.554 0.106 0.000 2.907 34 T HA 0.554 4.903 4.350 -0.000 0.000 0.292 34 T C -0.319 174.435 174.700 0.091 0.000 1.043 34 T CA -0.795 61.367 62.100 0.105 0.000 1.003 34 T CB 2.988 71.916 68.868 0.100 0.000 1.084 34 T HN -0.236 nan 8.240 nan 0.000 0.483 35 K N 0.558 121.014 120.400 0.094 0.000 2.109 35 K HA 0.742 5.062 4.320 -0.000 0.000 0.243 35 K C 0.205 176.842 176.600 0.062 0.000 1.006 35 K CA -0.758 55.576 56.287 0.079 0.000 0.917 35 K CB 0.805 33.361 32.500 0.093 0.000 1.081 35 K HN 0.857 nan 8.250 nan 0.000 0.468 36 A N 1.931 124.781 122.820 0.050 0.000 3.063 36 A HA 0.341 4.661 4.320 -0.000 0.000 0.263 36 A C -0.814 176.791 177.584 0.036 0.000 1.736 36 A CA -0.312 51.751 52.037 0.043 0.000 1.408 36 A CB -0.739 18.283 19.000 0.036 0.000 1.108 36 A HN 0.250 nan 8.150 nan 0.000 0.621 37 V N 1.560 121.496 119.914 0.037 0.000 2.823 37 V HA 0.344 4.464 4.120 -0.000 0.000 0.312 37 V C 0.448 176.556 176.094 0.024 0.000 1.072 37 V CA -0.960 61.357 62.300 0.028 0.000 0.937 37 V CB 1.999 33.840 31.823 0.030 0.000 1.013 37 V HN 0.833 nan 8.190 nan 0.000 0.430 38 R N 3.019 123.528 120.500 0.015 0.000 2.643 38 R HA 0.193 4.533 4.340 -0.000 0.000 0.270 38 R C 0.274 176.579 176.300 0.010 0.000 1.061 38 R CA 0.015 56.119 56.100 0.007 0.000 1.107 38 R CB 0.027 30.327 30.300 0.001 0.000 0.999 38 R HN 0.788 nan 8.270 nan 0.000 0.460 39 N N 0.413 119.116 118.700 0.006 0.000 2.738 39 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 39 N C -0.838 174.685 175.510 0.022 0.000 1.047 39 N CA 1.645 54.703 53.050 0.013 0.000 0.707 39 N CB -1.184 37.309 38.487 0.010 0.000 0.937 39 N HN 0.818 nan 8.380 nan 0.000 0.545 40 T N -4.157 110.416 114.554 0.031 0.000 2.930 40 T HA 0.781 5.131 4.350 -0.000 0.000 0.290 40 T C -0.117 174.612 174.700 0.049 0.000 1.052 40 T CA -0.842 61.281 62.100 0.039 0.000 1.017 40 T CB 2.962 71.858 68.868 0.046 0.000 1.137 40 T HN 0.075 nan 8.240 nan 0.000 0.511 41 V N 0.075 120.019 119.914 0.050 0.000 2.760 41 V HA 0.888 5.008 4.120 -0.000 0.000 0.309 41 V C -0.408 175.727 176.094 0.069 0.000 1.077 41 V CA -0.024 62.307 62.300 0.053 0.000 0.910 41 V CB 1.613 33.452 31.823 0.027 0.000 1.008 41 V HN 1.487 nan 8.190 nan 0.000 0.424 42 G N 5.995 114.848 108.800 0.088 0.000 2.701 42 G HA2 0.770 4.730 3.960 -0.000 0.000 0.300 42 G HA3 0.770 4.730 3.960 -0.000 0.000 0.300 42 G C -1.407 173.561 174.900 0.113 0.000 1.410 42 G CA -0.889 44.280 45.100 0.115 0.000 1.014 42 G HN 0.809 nan 8.290 nan 0.000 0.509 43 R N 0.182 120.753 120.500 0.117 0.000 2.795 43 R HA 0.830 5.170 4.340 -0.000 0.000 0.275 43 R C -1.086 175.256 176.300 0.070 0.000 0.981 43 R CA -1.025 55.143 56.100 0.114 0.000 0.917 43 R CB 2.646 33.029 30.300 0.137 0.000 1.202 43 R HN 0.744 nan 8.270 nan 0.000 0.469 44 A N 2.390 125.200 122.820 -0.018 0.000 2.398 44 A HA 0.690 5.010 4.320 -0.000 0.000 0.301 44 A C -1.265 176.185 177.584 -0.224 0.000 1.041 44 A CA -0.649 51.265 52.037 -0.205 0.000 0.711 44 A CB 1.166 20.021 19.000 -0.242 0.000 1.240 44 A HN 0.510 nan 8.150 nan 0.000 0.420 45 L N 1.362 122.425 121.223 -0.266 0.000 2.341 45 L HA 0.480 4.820 4.340 -0.000 0.000 0.267 45 L C -0.477 176.283 176.870 -0.184 0.000 1.009 45 L CA -0.808 53.888 54.840 -0.239 0.000 0.819 45 L CB 1.599 43.527 42.059 -0.218 0.000 1.323 45 L HN 0.738 nan 8.230 nan 0.000 0.425 46 Y N 0.547 120.690 120.300 -0.262 0.000 2.497 46 Y HA 0.006 4.556 4.550 0.000 0.000 0.334 46 Y C 1.556 177.304 175.900 -0.254 0.000 1.199 46 Y CA 0.083 57.992 58.100 -0.318 0.000 1.425 46 Y CB 1.314 39.581 38.460 -0.322 0.000 1.291 46 Y HN 0.781 nan 8.280 nan 0.000 0.562 47 S N 1.431 116.693 115.700 -0.730 0.000 2.382 47 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 47 S C 1.052 175.362 174.600 -0.484 0.000 1.027 47 S CA 0.736 58.613 58.200 -0.539 0.000 0.991 47 S CB -0.493 62.416 63.200 -0.486 0.000 0.823 47 S HN 0.553 nan 8.310 nan 0.000 0.469 48 S N 3.216 118.518 115.700 -0.664 0.000 2.523 48 S HA 0.417 4.887 4.470 -0.000 0.000 0.275 48 S C -2.670 171.882 174.600 -0.080 0.000 1.281 48 S CA -1.700 56.339 58.200 -0.269 0.000 1.050 48 S CB 0.044 63.161 63.200 -0.138 0.000 0.937 48 S HN 0.124 nan 8.310 nan 0.000 0.492 49 P HA 0.136 nan 4.420 nan 0.000 0.264 49 P C -0.979 176.327 177.300 0.011 0.000 1.183 49 P CA 0.247 63.321 63.100 -0.044 0.000 0.763 49 P CB 0.243 31.896 31.700 -0.079 0.000 0.807 50 I N 2.690 123.275 120.570 0.025 0.000 2.404 50 I HA 0.178 4.348 4.170 -0.000 0.000 0.293 50 I C 0.460 176.630 176.117 0.089 0.000 0.992 50 I CA -0.713 60.627 61.300 0.068 0.000 1.149 50 I CB 1.041 39.076 38.000 0.059 0.000 1.315 50 I HN 0.353 nan 8.210 nan 0.000 0.446 51 H N 6.917 125.995 119.070 0.012 0.000 3.067 51 H HA 0.266 4.822 4.556 0.000 0.000 0.265 51 H C 0.633 175.990 175.328 0.049 0.000 1.234 51 H CA 0.051 56.099 56.048 -0.001 0.000 1.452 51 H CB 0.691 30.454 29.762 0.000 0.000 1.527 51 H HN 0.479 nan 8.280 nan 0.000 0.486 52 I N 4.278 124.971 120.570 0.206 0.000 2.585 52 I HA -0.043 4.127 4.170 -0.000 0.000 0.254 52 I C 0.746 177.028 176.117 0.275 0.000 1.129 52 I CA 0.869 62.298 61.300 0.215 0.000 1.455 52 I CB -0.096 38.033 38.000 0.215 0.000 1.111 52 I HN 0.525 nan 8.210 nan 0.000 0.433 53 W N 0.602 121.913 121.300 0.018 0.000 3.042 53 W HA 0.493 5.153 4.660 0.001 0.000 0.342 53 W C -1.934 174.514 176.519 -0.118 0.000 1.240 53 W CA -1.027 56.292 57.345 -0.044 0.000 1.166 53 W CB 0.983 30.460 29.460 0.028 0.000 1.469 53 W HN -0.154 nan 8.180 nan 0.000 0.579 54 D N 0.377 120.796 120.400 0.032 0.000 2.629 54 D HA 0.311 4.951 4.640 -0.000 0.000 0.250 54 D C 0.942 177.274 176.300 0.055 0.000 1.126 54 D CA -0.351 53.570 54.000 -0.132 0.000 0.852 54 D CB 2.370 43.081 40.800 -0.149 0.000 1.335 54 D HN 0.330 nan 8.370 nan 0.000 0.518 55 S N 3.615 119.249 115.700 -0.110 0.000 2.428 55 S HA -0.154 4.316 4.470 -0.000 0.000 0.230 55 S C 1.732 176.410 174.600 0.130 0.000 1.014 55 S CA 0.583 58.871 58.200 0.147 0.000 0.957 55 S CB -0.135 63.082 63.200 0.028 0.000 0.784 55 S HN 0.569 nan 8.310 nan 0.000 0.499 56 K N 1.746 122.184 120.400 0.063 0.000 2.147 56 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 56 K C 1.931 178.573 176.600 0.070 0.000 1.049 56 K CA 1.818 58.140 56.287 0.058 0.000 0.936 56 K CB -0.315 32.208 32.500 0.037 0.000 0.722 56 K HN 0.651 nan 8.250 nan 0.000 0.446 57 T N -4.999 109.604 114.554 0.082 0.000 2.971 57 T HA 0.242 4.592 4.350 -0.000 0.000 0.252 57 T C 1.267 176.027 174.700 0.100 0.000 1.022 57 T CA 0.465 62.610 62.100 0.075 0.000 0.980 57 T CB 0.671 69.571 68.868 0.054 0.000 1.044 57 T HN 0.325 nan 8.240 nan 0.000 0.501 58 G N 2.013 110.911 108.800 0.164 0.000 2.168 58 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.263 58 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.263 58 G C -0.054 174.941 174.900 0.158 0.000 0.977 58 G CA 0.014 45.222 45.100 0.181 0.000 0.659 58 G HN 0.619 nan 8.290 nan 0.000 0.533 59 N N -0.311 118.476 118.700 0.144 0.000 2.530 59 N HA 0.548 5.288 4.740 -0.000 0.000 0.277 59 N C 0.107 175.720 175.510 0.173 0.000 1.168 59 N CA 0.078 53.197 53.050 0.114 0.000 0.979 59 N CB 1.784 40.312 38.487 0.068 0.000 1.141 59 N HN 0.166 nan 8.380 nan 0.000 0.459 60 V N 0.434 120.443 119.914 0.160 0.000 2.823 60 V HA 0.647 4.767 4.120 -0.000 0.000 0.312 60 V C 0.118 176.337 176.094 0.208 0.000 1.072 60 V CA -1.127 61.309 62.300 0.226 0.000 0.937 60 V CB 1.743 33.698 31.823 0.220 0.000 1.013 60 V HN 0.773 nan 8.190 nan 0.000 0.430 61 A N 3.009 125.981 122.820 0.254 0.000 2.322 61 A HA 0.615 4.935 4.320 -0.000 0.000 0.269 61 A C -0.007 177.777 177.584 0.333 0.000 1.094 61 A CA -0.476 51.711 52.037 0.250 0.000 0.807 61 A CB 0.156 19.309 19.000 0.256 0.000 1.047 61 A HN 0.816 nan 8.150 nan 0.000 0.487 62 N N 0.036 118.879 118.700 0.237 0.000 2.509 62 N HA 0.695 5.435 4.740 -0.000 0.000 0.287 62 N C -0.832 174.854 175.510 0.294 0.000 1.121 62 N CA 0.111 53.277 53.050 0.193 0.000 0.977 62 N CB 1.193 39.715 38.487 0.058 0.000 1.167 62 N HN 0.581 nan 8.380 nan 0.000 0.476 63 F N -1.904 118.161 119.950 0.192 0.000 2.664 63 F HA 0.808 5.336 4.527 0.001 0.000 0.317 63 F C -1.082 174.763 175.800 0.076 0.000 1.108 63 F CA -1.160 56.910 58.000 0.117 0.000 0.957 63 F CB 0.833 39.911 39.000 0.130 0.000 1.365 63 F HN 0.098 nan 8.300 nan 0.000 0.475 64 V N 0.050 120.137 119.914 0.288 0.000 2.808 64 V HA 0.789 4.909 4.120 -0.000 0.000 0.308 64 V C -0.820 175.345 176.094 0.117 0.000 1.099 64 V CA -0.569 61.806 62.300 0.125 0.000 0.920 64 V CB 1.142 32.976 31.823 0.018 0.000 1.014 64 V HN 1.106 nan 8.190 nan 0.000 0.425 65 T N 2.284 116.863 114.554 0.041 0.000 2.912 65 T HA 0.755 5.105 4.350 -0.000 0.000 0.299 65 T C -0.643 174.011 174.700 -0.078 0.000 1.052 65 T CA -0.027 62.033 62.100 -0.067 0.000 0.996 65 T CB 1.690 70.434 68.868 -0.207 0.000 1.070 65 T HN 1.292 nan 8.240 nan 0.000 0.465 66 S N 3.159 118.831 115.700 -0.046 0.000 2.548 66 S HA 0.940 5.409 4.470 -0.000 0.000 0.286 66 S C -1.092 173.556 174.600 0.080 0.000 1.098 66 S CA -0.833 57.308 58.200 -0.098 0.000 0.930 66 S CB 1.326 64.464 63.200 -0.104 0.000 1.070 66 S HN 0.810 nan 8.310 nan 0.000 0.480 67 F N -1.856 118.097 119.950 0.004 0.000 2.654 67 F HA 0.781 5.308 4.527 0.001 0.000 0.308 67 F C -0.896 174.961 175.800 0.096 0.000 1.108 67 F CA -0.917 57.130 58.000 0.077 0.000 0.957 67 F CB 1.126 40.210 39.000 0.139 0.000 1.309 67 F HN 0.473 nan 8.300 nan 0.000 0.446 68 T N 3.173 117.906 114.554 0.299 0.000 2.794 68 T HA 0.685 5.035 4.350 -0.000 0.000 0.280 68 T C -1.103 173.761 174.700 0.274 0.000 0.987 68 T CA -0.357 61.839 62.100 0.161 0.000 0.993 68 T CB 0.926 69.837 68.868 0.073 0.000 0.939 68 T HN 0.637 nan 8.240 nan 0.000 0.449 69 F N 1.136 121.088 119.950 0.004 0.000 2.629 69 F HA 0.919 5.446 4.527 -0.001 0.000 0.316 69 F C -1.658 174.059 175.800 -0.138 0.000 1.081 69 F CA -1.340 56.578 58.000 -0.137 0.000 0.954 69 F CB 1.025 39.752 39.000 -0.455 0.000 1.337 69 F HN 0.293 nan 8.300 nan 0.000 0.474 70 V N 2.764 122.559 119.914 -0.200 0.000 2.760 70 V HA 0.485 4.605 4.120 -0.000 0.000 0.309 70 V C -0.636 175.444 176.094 -0.022 0.000 1.077 70 V CA -0.769 61.417 62.300 -0.191 0.000 0.910 70 V CB 2.067 33.839 31.823 -0.085 0.000 1.008 70 V HN 0.768 nan 8.190 nan 0.000 0.424 71 I N 3.265 123.853 120.570 0.030 0.000 2.362 71 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 71 I C -0.861 175.293 176.117 0.062 0.000 0.994 71 I CA -0.234 61.141 61.300 0.125 0.000 1.158 71 I CB 1.657 39.816 38.000 0.266 0.000 1.315 71 I HN 0.529 nan 8.210 nan 0.000 0.451 72 D N 6.419 126.848 120.400 0.049 0.000 2.453 72 D HA 0.544 5.184 4.640 -0.000 0.000 0.238 72 D C -0.768 175.548 176.300 0.026 0.000 1.088 72 D CA -0.064 53.949 54.000 0.022 0.000 0.854 72 D CB 1.974 42.781 40.800 0.013 0.000 1.076 72 D HN 0.580 nan 8.370 nan 0.000 0.533 73 A N 4.113 126.940 122.820 0.011 0.000 2.320 73 A HA 0.618 4.938 4.320 -0.000 0.000 0.334 73 A C -1.423 176.154 177.584 -0.012 0.000 1.147 73 A CA -1.070 50.972 52.037 0.008 0.000 0.820 73 A CB 1.129 20.131 19.000 0.003 0.000 1.218 73 A HN 0.342 nan 8.150 nan 0.000 0.482 74 P HA -0.163 nan 4.420 nan 0.000 0.217 74 P C -0.045 177.232 177.300 -0.038 0.000 1.148 74 P CA 1.976 65.071 63.100 -0.008 0.000 0.834 74 P CB -0.203 31.504 31.700 0.012 0.000 0.783 75 N N -4.019 114.633 118.700 -0.079 0.000 3.227 75 N HA 0.175 4.915 4.740 -0.000 0.000 0.241 75 N C -0.048 175.287 175.510 -0.291 0.000 1.480 75 N CA -0.737 52.198 53.050 -0.192 0.000 0.886 75 N CB -0.185 38.193 38.487 -0.182 0.000 1.406 75 N HN -0.423 nan 8.380 nan 0.000 0.514 76 S N -1.165 114.204 115.700 -0.551 0.000 2.603 76 S HA 0.023 4.493 4.470 -0.000 0.000 0.229 76 S C 0.148 174.481 174.600 -0.446 0.000 0.972 76 S CA 0.637 58.532 58.200 -0.509 0.000 0.935 76 S CB -0.659 62.228 63.200 -0.521 0.000 0.769 76 S HN 0.525 nan 8.310 nan 0.000 0.536 77 Y N 0.384 120.693 120.300 0.014 0.000 2.539 77 Y HA 0.354 4.904 4.550 -0.001 0.000 0.284 77 Y C 1.043 176.979 175.900 0.061 0.000 1.134 77 Y CA -0.839 57.278 58.100 0.028 0.000 1.251 77 Y CB -0.462 38.012 38.460 0.022 0.000 1.260 77 Y HN 0.093 nan 8.280 nan 0.000 0.528 78 N N 1.134 119.932 118.700 0.164 0.000 3.083 78 N HA 0.370 5.110 4.740 -0.000 0.000 0.260 78 N C -1.543 174.030 175.510 0.106 0.000 1.163 78 N CA -0.155 52.984 53.050 0.148 0.000 1.060 78 N CB 0.644 39.209 38.487 0.130 0.000 1.345 78 N HN 0.040 nan 8.380 nan 0.000 0.515 79 V N 1.240 121.238 119.914 0.141 0.000 2.686 79 V HA 0.956 5.075 4.120 -0.000 0.000 0.306 79 V C -1.342 174.865 176.094 0.189 0.000 1.065 79 V CA -0.356 62.021 62.300 0.128 0.000 0.894 79 V CB 1.196 33.071 31.823 0.086 0.000 1.004 79 V HN 0.455 nan 8.190 nan 0.000 0.424 80 A N 4.005 126.896 122.820 0.119 0.000 2.610 80 A HA 0.675 4.995 4.320 -0.000 0.000 0.291 80 A C -0.162 177.471 177.584 0.083 0.000 1.086 80 A CA -0.122 51.965 52.037 0.084 0.000 0.677 80 A CB 1.748 20.622 19.000 -0.210 0.000 1.278 80 A HN 0.761 nan 8.150 nan 0.000 0.414 81 D N -0.324 120.140 120.400 0.107 0.000 2.324 81 D HA 0.389 5.029 4.640 -0.000 0.000 0.212 81 D C 0.922 177.377 176.300 0.260 0.000 0.984 81 D CA 1.896 55.992 54.000 0.159 0.000 0.885 81 D CB 1.027 41.895 40.800 0.113 0.000 0.996 81 D HN 1.242 nan 8.370 nan 0.000 0.505 82 G N 0.150 109.116 108.800 0.276 0.000 2.325 82 G HA2 0.165 4.125 3.960 -0.000 0.000 0.285 82 G HA3 0.165 4.125 3.960 -0.000 0.000 0.285 82 G C -1.953 173.176 174.900 0.382 0.000 1.303 82 G CA -0.657 44.662 45.100 0.366 0.000 0.970 82 G HN 0.102 nan 8.290 nan 0.000 0.490 83 F N -0.110 119.959 119.950 0.198 0.000 2.613 83 F HA 0.840 5.366 4.527 -0.001 0.000 0.310 83 F C -0.546 175.365 175.800 0.184 0.000 1.085 83 F CA -0.305 57.773 58.000 0.130 0.000 0.945 83 F CB 2.461 41.467 39.000 0.010 0.000 1.298 83 F HN 0.711 nan 8.300 nan 0.000 0.455 84 T N 4.833 119.095 114.554 -0.487 0.000 2.900 84 T HA 0.470 4.820 4.350 -0.000 0.000 0.295 84 T C -1.952 172.480 174.700 -0.446 0.000 1.044 84 T CA -0.353 61.552 62.100 -0.326 0.000 0.995 84 T CB 1.159 69.949 68.868 -0.130 0.000 1.072 84 T HN 0.489 nan 8.240 nan 0.000 0.473 85 F N 5.724 125.502 119.950 -0.287 0.000 2.436 85 F HA 0.745 5.272 4.527 -0.000 0.000 0.340 85 F C -1.196 174.604 175.800 0.000 0.000 1.113 85 F CA -1.379 56.493 58.000 -0.213 0.000 1.022 85 F CB 0.442 39.409 39.000 -0.055 0.000 1.128 85 F HN 0.551 nan 8.300 nan 0.000 0.466 86 F N 4.860 124.288 119.950 -0.869 0.000 2.629 86 F HA 0.821 5.348 4.527 -0.001 0.000 0.316 86 F C -1.919 173.446 175.800 -0.725 0.000 1.081 86 F CA -1.698 55.923 58.000 -0.633 0.000 0.954 86 F CB 1.253 39.997 39.000 -0.426 0.000 1.337 86 F HN 0.260 nan 8.300 nan 0.000 0.474 87 I N 2.157 122.595 120.570 -0.221 0.000 2.447 87 I HA 0.777 4.947 4.170 -0.000 0.000 0.287 87 I C -0.540 175.577 176.117 0.000 0.000 1.023 87 I CA -0.693 60.479 61.300 -0.214 0.000 1.083 87 I CB 1.572 39.475 38.000 -0.161 0.000 1.245 87 I HN 1.039 nan 8.210 nan 0.000 0.434 88 A N 6.570 129.397 122.820 0.012 0.000 2.602 88 A HA 0.898 5.218 4.320 -0.000 0.000 0.290 88 A C -2.868 174.721 177.584 0.008 0.000 1.114 88 A CA -1.372 50.699 52.037 0.056 0.000 0.683 88 A CB 0.947 20.052 19.000 0.174 0.000 1.281 88 A HN 0.424 nan 8.150 nan 0.000 0.416 89 P HA 0.191 nan 4.420 nan 0.000 0.267 89 P C 1.024 178.308 177.300 -0.027 0.000 1.201 89 P CA -0.271 62.820 63.100 -0.014 0.000 0.775 89 P CB 0.504 32.193 31.700 -0.018 0.000 0.854 90 V N 1.449 121.339 119.914 -0.041 0.000 2.469 90 V HA -0.210 3.910 4.120 -0.000 0.000 0.251 90 V C 1.460 177.524 176.094 -0.049 0.000 1.064 90 V CA 2.442 64.710 62.300 -0.055 0.000 1.066 90 V CB -0.995 30.789 31.823 -0.065 0.000 0.667 90 V HN 0.730 nan 8.190 nan 0.000 0.461 91 D N -1.312 119.063 120.400 -0.042 0.000 2.325 91 D HA -0.008 4.632 4.640 -0.000 0.000 0.225 91 D C 0.944 177.223 176.300 -0.035 0.000 1.096 91 D CA 0.075 54.051 54.000 -0.040 0.000 0.844 91 D CB -0.515 40.261 40.800 -0.040 0.000 0.925 91 D HN 0.302 nan 8.370 nan 0.000 0.513 92 T N 0.517 115.057 114.554 -0.024 0.000 2.923 92 T HA 0.054 4.404 4.350 -0.000 0.000 0.304 92 T C -0.121 174.565 174.700 -0.023 0.000 1.044 92 T CA 0.443 62.532 62.100 -0.019 0.000 1.141 92 T CB 0.361 69.258 68.868 0.049 0.000 1.023 92 T HN 0.111 nan 8.240 nan 0.000 0.533 93 K N 4.445 124.812 120.400 -0.056 0.000 2.482 93 K HA 0.456 4.776 4.320 -0.000 0.000 0.257 93 K C -2.755 173.786 176.600 -0.098 0.000 0.969 93 K CA -2.272 53.982 56.287 -0.056 0.000 0.842 93 K CB 1.945 34.415 32.500 -0.050 0.000 1.359 93 K HN 0.301 nan 8.250 nan 0.000 0.441 94 P HA -0.049 nan 4.420 nan 0.000 0.264 94 P C -0.529 176.688 177.300 -0.138 0.000 1.183 94 P CA 0.216 63.245 63.100 -0.119 0.000 0.763 94 P CB 0.650 32.312 31.700 -0.064 0.000 0.807 95 Q N 0.812 120.500 119.800 -0.186 0.000 3.036 95 Q HA 0.319 4.658 4.340 -0.000 0.000 0.195 95 Q C 0.166 176.084 176.000 -0.136 0.000 1.139 95 Q CA -0.126 55.572 55.803 -0.174 0.000 0.544 95 Q CB -0.565 28.034 28.738 -0.233 0.000 4.824 95 Q HN 0.291 nan 8.270 nan 0.000 0.325 96 T N 1.128 115.591 114.554 -0.151 0.000 2.918 96 T HA 0.384 4.734 4.350 -0.000 0.000 0.302 96 T C 0.473 175.189 174.700 0.028 0.000 1.045 96 T CA 0.080 62.119 62.100 -0.101 0.000 1.114 96 T CB 0.582 69.276 68.868 -0.291 0.000 0.965 96 T HN 0.534 nan 8.240 nan 0.000 0.540 97 G N 0.562 109.401 108.800 0.064 0.000 2.489 97 G HA2 0.525 4.485 3.960 -0.000 0.000 0.271 97 G HA3 0.525 4.485 3.960 -0.000 0.000 0.271 97 G C 0.839 175.851 174.900 0.186 0.000 1.427 97 G CA -0.110 45.047 45.100 0.095 0.000 1.057 97 G HN 1.147 nan 8.290 nan 0.000 0.532 98 G N -0.851 108.027 108.800 0.130 0.000 2.582 98 G HA2 0.040 4.000 3.960 -0.000 0.000 0.288 98 G HA3 0.040 4.000 3.960 -0.000 0.000 0.288 98 G C 1.493 176.489 174.900 0.161 0.000 1.247 98 G CA 0.930 46.101 45.100 0.117 0.000 0.972 98 G HN 1.817 nan 8.290 nan 0.000 0.557 99 G N -1.369 107.529 108.800 0.163 0.000 2.527 99 G HA2 0.038 3.998 3.960 -0.000 0.000 0.219 99 G HA3 0.038 3.998 3.960 -0.000 0.000 0.219 99 G C 1.297 176.303 174.900 0.177 0.000 1.117 99 G CA 1.708 46.937 45.100 0.214 0.000 0.759 99 G HN 0.624 nan 8.290 nan 0.000 0.556 100 Y N -1.229 119.211 120.300 0.233 0.000 2.529 100 Y HA 0.262 4.812 4.550 0.000 0.000 0.290 100 Y C 1.419 177.347 175.900 0.046 0.000 1.177 100 Y CA -0.487 57.673 58.100 0.099 0.000 1.305 100 Y CB 0.411 38.891 38.460 0.033 0.000 1.047 100 Y HN -0.021 nan 8.280 nan 0.000 0.522 101 L N -0.269 121.063 121.223 0.181 0.000 4.625 101 L HA -0.289 4.051 4.340 -0.000 0.000 0.428 101 L C 1.456 178.302 176.870 -0.041 0.000 1.129 101 L CA 1.214 56.102 54.840 0.080 0.000 0.978 101 L CB -1.739 40.372 42.059 0.086 0.000 2.043 101 L HN 0.488 nan 8.230 nan 0.000 0.847 102 G N -2.223 106.547 108.800 -0.050 0.000 2.184 102 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 102 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 102 G C 0.736 175.424 174.900 -0.354 0.000 0.975 102 G CA 0.764 45.773 45.100 -0.152 0.000 0.642 102 G HN 0.977 nan 8.290 nan 0.000 0.536 103 V N -1.497 118.141 119.914 -0.460 0.000 3.539 103 V HA 0.705 4.825 4.120 -0.000 0.000 0.262 103 V C 0.302 175.837 176.094 -0.931 0.000 1.381 103 V CA 0.833 62.621 62.300 -0.853 0.000 1.060 103 V CB 0.094 31.287 31.823 -1.051 0.000 0.842 103 V HN 0.266 nan 8.190 nan 0.000 0.445 104 F N 0.148 119.998 119.950 -0.167 0.000 2.640 104 F HA 0.606 5.133 4.527 -0.000 0.000 0.324 104 F C 0.729 176.378 175.800 -0.251 0.000 1.077 104 F CA -0.942 56.956 58.000 -0.171 0.000 0.965 104 F CB 1.425 40.349 39.000 -0.126 0.000 1.351 104 F HN -0.253 nan 8.300 nan 0.000 0.487 105 N N -0.314 118.336 118.700 -0.084 0.000 2.159 105 N HA 0.222 4.962 4.740 -0.000 0.000 0.217 105 N C -0.824 174.457 175.510 -0.382 0.000 1.223 105 N CA 0.224 53.056 53.050 -0.363 0.000 0.896 105 N CB 1.346 39.699 38.487 -0.223 0.000 1.064 105 N HN 0.383 nan 8.380 nan 0.000 0.518 106 S N -0.790 114.803 115.700 -0.178 0.000 2.587 106 S HA 0.188 4.658 4.470 -0.000 0.000 0.269 106 S C 0.093 174.626 174.600 -0.112 0.000 1.154 106 S CA -0.627 57.533 58.200 -0.067 0.000 0.824 106 S CB 1.355 64.517 63.200 -0.063 0.000 1.118 106 S HN 0.242 nan 8.310 nan 0.000 0.462 107 K N -0.004 120.343 120.400 -0.088 0.000 2.393 107 K HA 0.271 4.591 4.320 -0.000 0.000 0.193 107 K C -0.408 176.160 176.600 -0.053 0.000 1.026 107 K CA 0.077 56.278 56.287 -0.144 0.000 1.064 107 K CB 0.058 32.582 32.500 0.041 0.000 0.833 107 K HN 0.287 nan 8.250 nan 0.000 0.521 108 D N 1.448 121.838 120.400 -0.018 0.000 2.256 108 D HA 0.002 4.642 4.640 -0.000 0.000 0.250 108 D C -1.054 175.251 176.300 0.009 0.000 1.093 108 D CA -0.393 53.621 54.000 0.024 0.000 0.882 108 D CB 0.750 41.570 40.800 0.033 0.000 1.185 108 D HN 0.092 nan 8.370 nan 0.000 0.437 109 Y N 1.953 122.209 120.300 -0.074 0.000 2.569 109 Y HA 0.034 4.584 4.550 -0.000 0.000 0.332 109 Y C -0.104 175.764 175.900 -0.052 0.000 1.120 109 Y CA 0.226 58.278 58.100 -0.080 0.000 1.416 109 Y CB 0.446 38.869 38.460 -0.061 0.000 1.210 109 Y HN 0.122 nan 8.280 nan 0.000 0.528 110 D N 6.041 126.198 120.400 -0.405 0.000 2.454 110 D HA 0.120 4.760 4.640 -0.000 0.000 0.247 110 D C 0.376 176.421 176.300 -0.425 0.000 1.129 110 D CA -0.649 53.188 54.000 -0.270 0.000 0.877 110 D CB 0.911 41.614 40.800 -0.161 0.000 1.082 110 D HN 0.752 nan 8.370 nan 0.000 0.537 111 K N 0.849 121.071 120.400 -0.297 0.000 2.442 111 K HA -0.100 4.220 4.320 -0.000 0.000 0.198 111 K C 1.133 177.669 176.600 -0.106 0.000 1.042 111 K CA 1.227 57.394 56.287 -0.201 0.000 0.958 111 K CB -0.251 32.288 32.500 0.065 0.000 0.766 111 K HN 0.291 nan 8.250 nan 0.000 0.474 112 T N -2.533 111.970 114.554 -0.085 0.000 3.100 112 T HA 0.016 4.366 4.350 -0.000 0.000 0.253 112 T C 1.928 176.594 174.700 -0.057 0.000 1.118 112 T CA 0.634 62.704 62.100 -0.049 0.000 1.058 112 T CB 0.262 69.109 68.868 -0.035 0.000 0.953 112 T HN 0.232 nan 8.240 nan 0.000 0.515 113 S N 1.768 117.419 115.700 -0.083 0.000 2.368 113 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 113 S C 1.229 175.811 174.600 -0.031 0.000 1.030 113 S CA 1.441 59.610 58.200 -0.051 0.000 0.999 113 S CB -0.662 62.528 63.200 -0.017 0.000 0.844 113 S HN 0.720 nan 8.310 nan 0.000 0.459 114 Q N 0.874 120.657 119.800 -0.029 0.000 2.457 114 Q HA -0.160 4.180 4.340 -0.000 0.000 0.283 114 Q C -0.144 175.873 176.000 0.027 0.000 1.234 114 Q CA 0.930 56.738 55.803 0.009 0.000 0.877 114 Q CB -2.512 26.238 28.738 0.022 0.000 1.250 114 Q HN 0.613 nan 8.270 nan 0.000 0.481 115 T N -2.071 112.514 114.554 0.051 0.000 2.886 115 T HA 0.658 5.008 4.350 -0.000 0.000 0.292 115 T C -0.668 174.132 174.700 0.168 0.000 1.012 115 T CA -0.182 61.955 62.100 0.061 0.000 0.982 115 T CB 2.148 70.962 68.868 -0.091 0.000 1.018 115 T HN 0.566 nan 8.240 nan 0.000 0.451 116 V N 1.917 121.906 119.914 0.125 0.000 2.604 116 V HA 1.015 5.135 4.120 -0.000 0.000 0.305 116 V C -0.406 175.779 176.094 0.151 0.000 1.043 116 V CA -0.604 61.799 62.300 0.171 0.000 0.888 116 V CB 0.889 32.779 31.823 0.112 0.000 0.995 116 V HN 1.404 nan 8.190 nan 0.000 0.429 117 A N 4.362 127.307 122.820 0.207 0.000 2.435 117 A HA 0.871 5.191 4.320 -0.000 0.000 0.304 117 A C -0.874 176.789 177.584 0.131 0.000 1.064 117 A CA -0.707 51.414 52.037 0.140 0.000 0.727 117 A CB 2.179 21.228 19.000 0.083 0.000 1.284 117 A HN 1.404 nan 8.150 nan 0.000 0.415 118 V N 2.949 122.930 119.914 0.113 0.000 2.333 118 V HA 0.345 4.465 4.120 -0.000 0.000 0.274 118 V C 0.128 176.092 176.094 -0.217 0.000 1.028 118 V CA -0.289 62.001 62.300 -0.016 0.000 0.851 118 V CB 0.771 32.635 31.823 0.068 0.000 1.000 118 V HN 1.005 nan 8.190 nan 0.000 0.456 119 E N 4.337 124.360 120.200 -0.294 0.000 2.222 119 E HA 0.661 5.011 4.350 -0.000 0.000 0.272 119 E C -1.558 174.671 176.600 -0.617 0.000 0.982 119 E CA -0.738 55.495 56.400 -0.277 0.000 0.842 119 E CB 1.701 31.378 29.700 -0.038 0.000 1.144 119 E HN 0.410 nan 8.360 nan 0.000 0.397 120 F N 1.406 121.342 119.950 -0.023 0.000 2.532 120 F HA 0.234 4.761 4.527 -0.000 0.000 0.365 120 F C -0.444 175.461 175.800 0.175 0.000 1.112 120 F CA -0.954 56.973 58.000 -0.120 0.000 1.082 120 F CB 1.421 40.279 39.000 -0.238 0.000 1.319 120 F HN 0.431 nan 8.300 nan 0.000 0.457 121 D N 1.648 122.194 120.400 0.243 0.000 2.280 121 D HA 0.187 4.827 4.640 -0.000 0.000 0.236 121 D C 0.930 177.438 176.300 0.346 0.000 1.082 121 D CA -0.071 54.045 54.000 0.193 0.000 0.834 121 D CB 1.635 42.327 40.800 -0.179 0.000 1.100 121 D HN 0.571 nan 8.370 nan 0.000 0.486 122 T N 0.776 115.566 114.554 0.393 0.000 3.040 122 T HA 0.208 4.558 4.350 -0.000 0.000 0.250 122 T C 0.376 175.277 174.700 0.335 0.000 1.058 122 T CA -0.338 61.953 62.100 0.320 0.000 0.988 122 T CB -0.085 68.969 68.868 0.309 0.000 0.993 122 T HN 0.238 nan 8.240 nan 0.000 0.519 123 F N 1.899 121.958 119.950 0.183 0.000 2.539 123 F HA 0.556 5.084 4.527 0.000 0.000 0.318 123 F C -1.278 174.634 175.800 0.188 0.000 1.135 123 F CA -2.222 55.878 58.000 0.167 0.000 0.915 123 F CB 1.526 40.599 39.000 0.120 0.000 1.176 123 F HN 0.102 nan 8.300 nan 0.000 0.440 124 Y N 5.770 125.722 120.300 -0.580 0.000 2.436 124 Y HA 0.373 4.924 4.550 0.000 0.000 0.343 124 Y C -1.051 174.446 175.900 -0.671 0.000 1.008 124 Y CA -0.542 57.286 58.100 -0.454 0.000 1.241 124 Y CB 0.205 38.454 38.460 -0.353 0.000 1.153 124 Y HN 0.572 nan 8.280 nan 0.000 0.521 125 N N 4.168 122.305 118.700 -0.940 0.000 2.479 125 N HA 0.198 4.937 4.740 -0.000 0.000 0.261 125 N C 0.646 175.382 175.510 -1.289 0.000 0.979 125 N CA -0.365 52.092 53.050 -0.988 0.000 0.930 125 N CB 1.588 39.488 38.487 -0.978 0.000 1.172 125 N HN 0.627 nan 8.380 nan 0.000 0.499 126 T N 0.431 114.258 114.554 -1.212 0.000 2.685 126 T HA -0.291 4.059 4.350 -0.000 0.000 0.268 126 T C 1.986 176.411 174.700 -0.458 0.000 1.034 126 T CA 1.844 63.473 62.100 -0.785 0.000 1.149 126 T CB -0.218 68.394 68.868 -0.427 0.000 0.860 126 T HN 0.651 nan 8.240 nan 0.000 0.449 127 A N 0.645 123.156 122.820 -0.515 0.000 2.032 127 A HA -0.092 4.228 4.320 -0.000 0.000 0.221 127 A C 1.888 179.423 177.584 -0.081 0.000 1.165 127 A CA 1.864 53.738 52.037 -0.272 0.000 0.645 127 A CB -0.726 18.121 19.000 -0.254 0.000 0.807 127 A HN 0.950 nan 8.150 nan 0.000 0.453 128 W N -3.083 118.175 121.300 -0.070 0.000 1.686 128 W HA 0.427 5.086 4.660 -0.001 0.000 0.209 128 W C -0.838 175.684 176.519 0.005 0.000 0.828 128 W CA -0.556 56.773 57.345 -0.026 0.000 0.960 128 W CB 0.017 29.460 29.460 -0.028 0.000 0.883 128 W HN -0.148 nan 8.180 nan 0.000 0.533 129 D N 2.710 123.091 120.400 -0.031 0.000 2.329 129 D HA 0.231 4.871 4.640 -0.000 0.000 0.246 129 D C -2.181 174.215 176.300 0.160 0.000 1.111 129 D CA -1.503 52.593 54.000 0.160 0.000 0.941 129 D CB 0.619 41.545 40.800 0.210 0.000 1.169 129 D HN -0.321 nan 8.370 nan 0.000 0.441 130 P HA -0.055 nan 4.420 nan 0.000 0.257 130 P C 0.632 177.919 177.300 -0.022 0.000 1.162 130 P CA 0.335 63.406 63.100 -0.049 0.000 0.762 130 P CB 0.312 31.892 31.700 -0.200 0.000 0.753 131 S N 2.624 118.313 115.700 -0.019 0.000 2.419 131 S HA -0.236 4.234 4.470 -0.000 0.000 0.235 131 S C 1.263 175.711 174.600 -0.254 0.000 1.019 131 S CA 1.392 59.553 58.200 -0.065 0.000 0.982 131 S CB -1.169 62.022 63.200 -0.015 0.000 0.789 131 S HN 0.700 nan 8.310 nan 0.000 0.490 132 N N 1.205 119.777 118.700 -0.213 0.000 2.575 132 N HA 0.172 4.912 4.740 -0.000 0.000 0.192 132 N C 1.281 176.598 175.510 -0.322 0.000 1.200 132 N CA 0.317 53.235 53.050 -0.220 0.000 0.897 132 N CB -0.482 37.931 38.487 -0.123 0.000 0.990 132 N HN 0.479 nan 8.380 nan 0.000 0.449 133 G N 0.436 108.880 108.800 -0.592 0.000 2.186 133 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.266 133 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.266 133 G C -0.478 174.277 174.900 -0.241 0.000 0.982 133 G CA 0.597 45.255 45.100 -0.738 0.000 0.670 133 G HN 0.531 nan 8.290 nan 0.000 0.533 134 D N 0.019 120.364 120.400 -0.092 0.000 2.357 134 D HA 0.378 5.018 4.640 -0.000 0.000 0.242 134 D C 1.189 177.634 176.300 0.242 0.000 1.153 134 D CA -0.182 53.848 54.000 0.049 0.000 0.918 134 D CB 0.505 41.346 40.800 0.069 0.000 1.181 134 D HN 0.388 nan 8.370 nan 0.000 0.435 135 R N 1.026 121.648 120.500 0.205 0.000 2.582 135 R HA 0.313 4.653 4.340 -0.000 0.000 0.271 135 R C 0.205 176.811 176.300 0.509 0.000 1.078 135 R CA -0.254 56.012 56.100 0.277 0.000 1.127 135 R CB 0.578 30.861 30.300 -0.029 0.000 1.038 135 R HN 0.646 nan 8.270 nan 0.000 0.500 136 H N -0.204 119.211 119.070 0.576 0.000 3.042 136 H HA 0.325 4.881 4.556 -0.000 0.000 0.346 136 H C -1.020 174.550 175.328 0.403 0.000 1.294 136 H CA -0.937 55.406 56.048 0.492 0.000 1.141 136 H CB 0.762 30.687 29.762 0.271 0.000 1.872 136 H HN 0.361 nan 8.280 nan 0.000 0.541 137 I N 1.189 121.923 120.570 0.273 0.000 2.353 137 I HA 0.548 4.718 4.170 -0.000 0.000 0.293 137 I C 0.717 176.865 176.117 0.052 0.000 0.992 137 I CA -0.030 61.235 61.300 -0.059 0.000 1.268 137 I CB 1.633 39.560 38.000 -0.122 0.000 1.387 137 I HN 0.767 nan 8.210 nan 0.000 0.478 138 G N 6.190 114.980 108.800 -0.016 0.000 2.642 138 G HA2 0.750 4.710 3.960 -0.000 0.000 0.293 138 G HA3 0.750 4.710 3.960 -0.000 0.000 0.293 138 G C -1.170 173.731 174.900 0.002 0.000 1.341 138 G CA -0.586 44.554 45.100 0.067 0.000 0.916 138 G HN 0.432 nan 8.290 nan 0.000 0.474 139 I N 1.460 122.053 120.570 0.038 0.000 2.362 139 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 139 I C -1.098 175.050 176.117 0.051 0.000 0.994 139 I CA -0.756 60.573 61.300 0.048 0.000 1.158 139 I CB 1.858 39.892 38.000 0.058 0.000 1.315 139 I HN 0.231 nan 8.210 nan 0.000 0.451 140 D N 6.292 126.733 120.400 0.069 0.000 2.362 140 D HA 0.447 5.087 4.640 -0.000 0.000 0.247 140 D C -0.589 175.728 176.300 0.029 0.000 1.050 140 D CA -0.228 53.775 54.000 0.004 0.000 0.839 140 D CB 2.855 43.662 40.800 0.013 0.000 1.283 140 D HN 0.254 nan 8.370 nan 0.000 0.477 141 V N 0.225 120.105 119.914 -0.056 0.000 2.482 141 V HA 0.400 4.520 4.120 -0.000 0.000 0.295 141 V C -0.003 176.010 176.094 -0.134 0.000 1.026 141 V CA -0.635 61.673 62.300 0.014 0.000 0.856 141 V CB 0.777 32.654 31.823 0.089 0.000 1.001 141 V HN 0.750 nan 8.190 nan 0.000 0.424 142 N N 2.589 121.201 118.700 -0.146 0.000 2.732 142 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 142 N C 0.080 175.247 175.510 -0.573 0.000 1.097 142 N CA 1.347 54.203 53.050 -0.322 0.000 0.812 142 N CB -0.934 37.131 38.487 -0.703 0.000 1.148 142 N HN 1.224 nan 8.380 nan 0.000 0.572 143 S N -1.347 113.712 115.700 -1.069 0.000 2.567 143 S HA 0.493 4.963 4.470 -0.000 0.000 0.270 143 S C -0.116 173.680 174.600 -1.340 0.000 1.152 143 S CA -0.810 56.837 58.200 -0.922 0.000 0.835 143 S CB 1.311 64.279 63.200 -0.387 0.000 1.115 143 S HN 0.140 nan 8.310 nan 0.000 0.459 144 I N 2.264 122.332 120.570 -0.838 0.000 3.428 144 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 144 I C 0.552 176.384 176.117 -0.476 0.000 1.287 144 I CA 0.681 61.624 61.300 -0.596 0.000 1.396 144 I CB -0.244 37.364 38.000 -0.654 0.000 1.062 144 I HN 0.474 nan 8.210 nan 0.000 0.471 145 K N 1.337 121.512 120.400 -0.374 0.000 2.284 145 K HA 0.240 4.560 4.320 -0.000 0.000 0.287 145 K C 0.130 176.690 176.600 -0.067 0.000 1.081 145 K CA -0.185 56.042 56.287 -0.099 0.000 0.910 145 K CB 0.656 33.141 32.500 -0.025 0.000 1.088 145 K HN 0.115 nan 8.250 nan 0.000 0.478 146 S N 2.933 118.648 115.700 0.026 0.000 2.572 146 S HA 0.023 4.493 4.470 -0.000 0.000 0.279 146 S C 1.716 176.332 174.600 0.026 0.000 1.341 146 S CA -0.461 57.758 58.200 0.033 0.000 1.043 146 S CB 0.429 63.688 63.200 0.097 0.000 0.887 146 S HN 0.656 nan 8.310 nan 0.000 0.516 147 I N -0.609 119.973 120.570 0.021 0.000 2.928 147 I HA 0.212 4.382 4.170 -0.000 0.000 0.266 147 I C 0.514 176.648 176.117 0.029 0.000 1.234 147 I CA 0.627 61.941 61.300 0.022 0.000 1.483 147 I CB -0.023 37.992 38.000 0.025 0.000 1.097 147 I HN 0.386 nan 8.210 nan 0.000 0.455 148 N N -0.531 118.193 118.700 0.040 0.000 2.745 148 N HA 0.434 5.174 4.740 -0.000 0.000 0.256 148 N C -1.489 174.057 175.510 0.059 0.000 1.268 148 N CA -0.243 52.831 53.050 0.041 0.000 0.887 148 N CB 2.352 40.861 38.487 0.037 0.000 1.575 148 N HN 0.038 nan 8.380 nan 0.000 0.496 149 T N 0.734 115.325 114.554 0.061 0.000 2.894 149 T HA 0.582 4.932 4.350 -0.000 0.000 0.309 149 T C -1.619 173.138 174.700 0.096 0.000 1.208 149 T CA -0.458 61.699 62.100 0.096 0.000 1.016 149 T CB 1.499 70.394 68.868 0.045 0.000 1.192 149 T HN 0.577 nan 8.240 nan 0.000 0.491 150 K N 1.293 121.782 120.400 0.147 0.000 2.443 150 K HA 0.681 5.001 4.320 -0.000 0.000 0.252 150 K C -0.718 176.027 176.600 0.241 0.000 0.933 150 K CA -0.418 55.960 56.287 0.152 0.000 0.792 150 K CB 1.625 34.202 32.500 0.128 0.000 1.185 150 K HN 0.473 nan 8.250 nan 0.000 0.425 151 S N 3.011 118.843 115.700 0.220 0.000 2.564 151 S HA 0.412 4.882 4.470 -0.000 0.000 0.278 151 S C -1.163 173.659 174.600 0.371 0.000 1.333 151 S CA -0.340 58.026 58.200 0.277 0.000 1.048 151 S CB 0.034 63.335 63.200 0.168 0.000 0.900 151 S HN 0.617 nan 8.310 nan 0.000 0.505 152 W N 2.034 123.451 121.300 0.195 0.000 2.957 152 W HA 0.651 5.310 4.660 -0.002 0.000 0.336 152 W C -1.230 175.409 176.519 0.199 0.000 1.087 152 W CA -1.116 56.354 57.345 0.209 0.000 1.235 152 W CB 0.663 30.278 29.460 0.259 0.000 1.399 152 W HN 0.636 nan 8.180 nan 0.000 0.480 153 A N 6.763 129.564 122.820 -0.032 0.000 2.316 153 A HA 0.497 4.817 4.320 -0.000 0.000 0.311 153 A C -0.895 176.449 177.584 -0.400 0.000 1.339 153 A CA -0.674 51.236 52.037 -0.211 0.000 0.960 153 A CB 0.051 19.021 19.000 -0.050 0.000 1.152 153 A HN 0.940 nan 8.150 nan 0.000 0.547 154 L N 2.330 123.122 121.223 -0.718 0.000 2.490 154 L HA 0.132 4.472 4.340 -0.000 0.000 0.274 154 L C 0.293 176.992 176.870 -0.285 0.000 1.201 154 L CA 1.105 55.615 54.840 -0.549 0.000 0.869 154 L CB 0.346 42.075 42.059 -0.550 0.000 1.123 154 L HN 0.707 nan 8.230 nan 0.000 0.484 155 Q N 4.002 123.627 119.800 -0.292 0.000 2.462 155 Q HA 0.223 4.563 4.340 -0.000 0.000 0.247 155 Q C -0.630 175.237 176.000 -0.223 0.000 1.044 155 Q CA -0.704 54.840 55.803 -0.433 0.000 0.803 155 Q CB 0.779 28.970 28.738 -0.912 0.000 1.190 155 Q HN 0.670 nan 8.270 nan 0.000 0.507 156 N N 1.024 119.629 118.700 -0.159 0.000 2.294 156 N HA -0.081 4.659 4.740 -0.000 0.000 0.263 156 N C 1.065 176.527 175.510 -0.080 0.000 1.281 156 N CA 1.997 54.991 53.050 -0.094 0.000 0.846 156 N CB 0.380 38.797 38.487 -0.116 0.000 1.061 156 N HN 0.846 nan 8.380 nan 0.000 0.478 157 G N 2.223 110.998 108.800 -0.042 0.000 2.189 157 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.267 157 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.267 157 G C 0.228 175.102 174.900 -0.043 0.000 0.975 157 G CA 0.450 45.528 45.100 -0.038 0.000 0.644 157 G HN 0.634 nan 8.290 nan 0.000 0.537 158 K N 1.503 121.874 120.400 -0.049 0.000 2.143 158 K HA 0.327 4.647 4.320 -0.000 0.000 0.272 158 K C 0.792 177.410 176.600 0.030 0.000 1.001 158 K CA -0.324 55.949 56.287 -0.023 0.000 0.915 158 K CB 0.698 33.136 32.500 -0.103 0.000 1.047 158 K HN 0.675 nan 8.250 nan 0.000 0.458 159 E N 1.261 121.462 120.200 0.002 0.000 2.331 159 E HA 0.439 4.789 4.350 -0.000 0.000 0.272 159 E C -0.909 175.629 176.600 -0.102 0.000 1.036 159 E CA -0.819 55.526 56.400 -0.091 0.000 0.864 159 E CB 1.187 30.847 29.700 -0.067 0.000 1.035 159 E HN 0.409 nan 8.360 nan 0.000 0.408 160 A N 3.623 126.204 122.820 -0.399 0.000 2.342 160 A HA 0.390 4.710 4.320 -0.000 0.000 0.323 160 A C -0.914 176.446 177.584 -0.373 0.000 1.125 160 A CA -1.063 50.636 52.037 -0.563 0.000 0.785 160 A CB 0.906 19.292 19.000 -1.024 0.000 1.221 160 A HN 0.620 nan 8.150 nan 0.000 0.463 161 N N 1.116 119.651 118.700 -0.275 0.000 2.437 161 N HA 0.448 5.187 4.740 -0.000 0.000 0.259 161 N C -0.737 174.617 175.510 -0.261 0.000 0.983 161 N CA -0.181 52.749 53.050 -0.200 0.000 0.937 161 N CB 1.851 40.254 38.487 -0.140 0.000 1.122 161 N HN 0.629 nan 8.380 nan 0.000 0.499 162 V N 1.499 121.168 119.914 -0.410 0.000 2.769 162 V HA 0.696 4.816 4.120 -0.000 0.000 0.312 162 V C -0.931 174.839 176.094 -0.540 0.000 1.061 162 V CA -0.536 61.465 62.300 -0.498 0.000 0.931 162 V CB 2.068 33.550 31.823 -0.569 0.000 1.010 162 V HN 0.230 nan 8.190 nan 0.000 0.433 163 V N 6.519 126.245 119.914 -0.313 0.000 2.540 163 V HA 0.598 4.718 4.120 -0.000 0.000 0.302 163 V C -0.358 175.652 176.094 -0.140 0.000 1.035 163 V CA -0.363 61.811 62.300 -0.210 0.000 0.873 163 V CB 1.639 33.383 31.823 -0.131 0.000 0.992 163 V HN 0.825 nan 8.190 nan 0.000 0.428 164 I N 3.847 124.356 120.570 -0.101 0.000 2.466 164 I HA 0.812 4.982 4.170 -0.000 0.000 0.289 164 I C -0.110 175.998 176.117 -0.015 0.000 1.026 164 I CA -0.556 60.734 61.300 -0.017 0.000 1.078 164 I CB 2.022 40.039 38.000 0.028 0.000 1.249 164 I HN 0.690 nan 8.210 nan 0.000 0.429 165 A N 5.989 128.770 122.820 -0.066 0.000 2.393 165 A HA 0.788 5.108 4.320 -0.000 0.000 0.306 165 A C -1.659 175.771 177.584 -0.256 0.000 1.050 165 A CA -0.387 51.554 52.037 -0.160 0.000 0.724 165 A CB 1.451 20.384 19.000 -0.113 0.000 1.248 165 A HN 0.559 nan 8.150 nan 0.000 0.424 166 F N 2.039 121.572 119.950 -0.695 0.000 2.482 166 F HA 0.647 5.174 4.527 0.001 0.000 0.331 166 F C -0.329 175.264 175.800 -0.345 0.000 1.115 166 F CA -0.792 56.854 58.000 -0.590 0.000 0.955 166 F CB 1.872 40.299 39.000 -0.955 0.000 1.136 166 F HN 0.593 nan 8.300 nan 0.000 0.452 167 N N 3.967 122.137 118.700 -0.884 0.000 2.443 167 N HA 0.508 5.248 4.740 -0.000 0.000 0.269 167 N C 0.184 175.196 175.510 -0.830 0.000 0.985 167 N CA 0.031 52.725 53.050 -0.594 0.000 0.921 167 N CB 1.881 40.146 38.487 -0.371 0.000 1.195 167 N HN 0.705 nan 8.380 nan 0.000 0.492 168 A N 3.298 125.849 122.820 -0.448 0.000 2.015 168 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 168 A C 2.002 179.490 177.584 -0.160 0.000 1.163 168 A CA 1.564 53.474 52.037 -0.212 0.000 0.646 168 A CB -0.769 18.273 19.000 0.070 0.000 0.806 168 A HN 0.748 nan 8.150 nan 0.000 0.448 169 A N -0.398 122.331 122.820 -0.152 0.000 1.969 169 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 169 A C 2.154 179.664 177.584 -0.122 0.000 1.169 169 A CA 2.163 54.137 52.037 -0.105 0.000 0.635 169 A CB -0.732 18.216 19.000 -0.086 0.000 0.810 169 A HN 0.746 nan 8.150 nan 0.000 0.445 170 T N -5.092 109.352 114.554 -0.183 0.000 3.044 170 T HA 0.157 4.507 4.350 -0.000 0.000 0.260 170 T C 0.490 175.083 174.700 -0.178 0.000 1.019 170 T CA 0.265 62.274 62.100 -0.151 0.000 0.921 170 T CB -0.148 68.634 68.868 -0.144 0.000 1.053 170 T HN 0.372 nan 8.240 nan 0.000 0.533 171 N N 0.603 119.132 118.700 -0.286 0.000 2.708 171 N HA -0.125 4.615 4.740 -0.000 0.000 0.249 171 N C -0.565 174.817 175.510 -0.213 0.000 1.097 171 N CA 0.351 53.247 53.050 -0.256 0.000 0.710 171 N CB -1.505 36.988 38.487 0.009 0.000 1.032 171 N HN 0.431 nan 8.380 nan 0.000 0.551 172 V N 1.296 120.996 119.914 -0.357 0.000 2.427 172 V HA 0.397 4.517 4.120 -0.000 0.000 0.286 172 V C 0.397 176.400 176.094 -0.152 0.000 1.034 172 V CA -0.592 61.606 62.300 -0.170 0.000 0.893 172 V CB 2.076 33.810 31.823 -0.149 0.000 0.982 172 V HN 0.132 nan 8.190 nan 0.000 0.452 173 L N 5.300 126.564 121.223 0.067 0.000 2.296 173 L HA 0.577 4.917 4.340 -0.000 0.000 0.286 173 L C -0.285 176.614 176.870 0.049 0.000 1.023 173 L CA -0.082 54.849 54.840 0.150 0.000 0.812 173 L CB 1.960 44.172 42.059 0.255 0.000 1.223 173 L HN 0.649 nan 8.230 nan 0.000 0.421 174 T N 3.570 118.129 114.554 0.008 0.000 2.829 174 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 174 T C -0.446 174.260 174.700 0.009 0.000 0.999 174 T CA -0.389 61.709 62.100 -0.004 0.000 0.983 174 T CB 2.197 71.044 68.868 -0.036 0.000 0.968 174 T HN 0.263 nan 8.240 nan 0.000 0.446 175 V N 2.466 122.389 119.914 0.015 0.000 2.540 175 V HA 0.652 4.772 4.120 -0.000 0.000 0.302 175 V C -0.225 175.875 176.094 0.010 0.000 1.035 175 V CA -0.709 61.604 62.300 0.022 0.000 0.873 175 V CB 1.980 33.819 31.823 0.026 0.000 0.992 175 V HN 0.937 nan 8.190 nan 0.000 0.428 176 S N 4.657 120.352 115.700 -0.008 0.000 2.561 176 S HA 0.688 5.158 4.470 -0.000 0.000 0.303 176 S C -0.831 173.746 174.600 -0.039 0.000 1.110 176 S CA -0.418 57.770 58.200 -0.019 0.000 1.034 176 S CB 1.566 64.741 63.200 -0.041 0.000 1.010 176 S HN 0.671 nan 8.310 nan 0.000 0.482 177 L N 3.239 124.445 121.223 -0.028 0.000 2.322 177 L HA 0.779 5.119 4.340 -0.000 0.000 0.281 177 L C -0.452 176.338 176.870 -0.132 0.000 1.014 177 L CA 0.037 54.816 54.840 -0.102 0.000 0.815 177 L CB 1.874 43.871 42.059 -0.103 0.000 1.247 177 L HN 0.633 nan 8.230 nan 0.000 0.421 178 T N 2.773 117.210 114.554 -0.196 0.000 2.886 178 T HA 0.469 4.818 4.350 -0.000 0.000 0.292 178 T C -1.463 173.104 174.700 -0.222 0.000 1.012 178 T CA -0.243 61.774 62.100 -0.139 0.000 0.982 178 T CB 0.683 69.514 68.868 -0.062 0.000 1.018 178 T HN 0.359 nan 8.240 nan 0.000 0.451 179 Y N 5.584 125.892 120.300 0.013 0.000 2.385 179 Y HA 0.445 4.994 4.550 -0.001 0.000 0.341 179 Y C -1.286 174.609 175.900 -0.008 0.000 0.965 179 Y CA -1.899 56.197 58.100 -0.005 0.000 1.180 179 Y CB 0.816 39.289 38.460 0.021 0.000 1.139 179 Y HN 0.545 nan 8.280 nan 0.000 0.502 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.138 63.100 0.064 0.000 0.800 180 P CB 0.000 31.716 31.700 0.027 0.000 0.726