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 1lof_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 SWKLQNGKEA 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 0.000 174.733 174.700 0.056 0.000 1.109 1 T CA 0.000 62.127 62.100 0.044 0.000 1.349 1 T CB 0.000 68.891 68.868 0.039 0.000 0.612 2 E N 1.377 121.617 120.200 0.066 0.000 2.278 2 E HA 0.597 4.947 4.350 0.001 0.000 0.272 2 E C -0.886 175.764 176.600 0.082 0.000 0.890 2 E CA -0.813 55.637 56.400 0.082 0.000 0.770 2 E CB 2.131 31.901 29.700 0.118 0.000 1.212 2 E HN 0.781 nan 8.360 nan 0.000 0.415 3 T N -0.656 113.945 114.554 0.078 0.000 2.916 3 T HA 0.704 5.054 4.350 0.001 0.000 0.292 3 T C -0.329 174.426 174.700 0.091 0.000 1.055 3 T CA -0.645 61.503 62.100 0.080 0.000 1.009 3 T CB 2.033 70.939 68.868 0.063 0.000 1.118 3 T HN 0.182 nan 8.240 nan 0.000 0.497 4 T N 1.805 116.418 114.554 0.098 0.000 2.991 4 T HA 0.698 5.048 4.350 0.001 0.000 0.303 4 T C -1.082 173.678 174.700 0.101 0.000 1.015 4 T CA -0.711 61.466 62.100 0.127 0.000 1.007 4 T CB 1.544 70.509 68.868 0.161 0.000 1.034 4 T HN 0.862 nan 8.240 nan 0.000 0.446 5 S N 2.432 118.200 115.700 0.114 0.000 2.564 5 S HA 0.940 5.411 4.470 0.001 0.000 0.274 5 S C -1.314 173.379 174.600 0.155 0.000 1.124 5 S CA -1.054 57.161 58.200 0.025 0.000 0.869 5 S CB 1.514 64.706 63.200 -0.013 0.000 1.105 5 S HN 0.773 nan 8.310 nan 0.000 0.472 6 F N -1.288 118.563 119.950 -0.164 0.000 2.713 6 F HA 0.872 5.401 4.527 0.002 0.000 0.311 6 F C -0.881 174.849 175.800 -0.115 0.000 1.141 6 F CA -0.942 56.971 58.000 -0.146 0.000 0.939 6 F CB 1.057 39.903 39.000 -0.258 0.000 1.325 6 F HN 0.647 nan 8.300 nan 0.000 0.453 7 S N 0.854 116.606 115.700 0.087 0.000 2.540 7 S HA 0.853 5.324 4.470 0.001 0.000 0.275 7 S C -1.452 173.180 174.600 0.054 0.000 1.123 7 S CA -0.686 57.518 58.200 0.007 0.000 0.907 7 S CB 1.703 64.875 63.200 -0.046 0.000 1.081 7 S HN 0.795 nan 8.310 nan 0.000 0.476 8 I N 2.518 123.080 120.570 -0.014 0.000 2.493 8 I HA 0.284 4.455 4.170 0.001 0.000 0.279 8 I C 0.691 176.667 176.117 -0.235 0.000 1.045 8 I CA -0.556 60.629 61.300 -0.192 0.000 1.106 8 I CB 1.886 39.625 38.000 -0.434 0.000 1.216 8 I HN 0.763 nan 8.210 nan 0.000 0.459 9 T N 3.589 118.059 114.554 -0.141 0.000 2.985 9 T HA 0.073 4.424 4.350 0.001 0.000 0.266 9 T C 0.519 175.176 174.700 -0.073 0.000 1.076 9 T CA 1.209 63.265 62.100 -0.073 0.000 1.135 9 T CB -0.056 68.793 68.868 -0.032 0.000 0.890 9 T HN 0.408 nan 8.240 nan 0.000 0.480 10 K N 0.449 120.766 120.400 -0.138 0.000 2.565 10 K HA 0.362 4.683 4.320 0.001 0.000 0.251 10 K C -1.757 174.795 176.600 -0.079 0.000 0.956 10 K CA -0.536 55.744 56.287 -0.011 0.000 0.809 10 K CB 1.649 34.171 32.500 0.036 0.000 1.267 10 K HN -0.026 nan 8.250 nan 0.000 0.438 11 F N 1.599 121.602 119.950 0.088 0.000 2.445 11 F HA 0.264 4.791 4.527 0.000 0.000 0.359 11 F C 1.430 177.282 175.800 0.087 0.000 1.101 11 F CA 0.100 58.162 58.000 0.103 0.000 1.177 11 F CB 0.808 39.880 39.000 0.120 0.000 1.110 11 F HN 0.579 nan 8.300 nan 0.000 0.522 12 G N 3.879 112.800 108.800 0.201 0.000 2.616 12 G HA2 0.279 4.240 3.960 0.001 0.000 0.268 12 G HA3 0.279 4.240 3.960 0.001 0.000 0.268 12 G C -1.658 173.333 174.900 0.152 0.000 1.213 12 G CA -1.090 44.097 45.100 0.144 0.000 0.926 12 G HN 0.439 nan 8.290 nan 0.000 0.523 13 P HA -0.021 nan 4.420 nan 0.000 0.223 13 P C 0.072 177.402 177.300 0.050 0.000 1.151 13 P CA 1.021 64.163 63.100 0.070 0.000 0.787 13 P CB 0.494 32.223 31.700 0.049 0.000 0.788 14 D N 0.203 120.646 120.400 0.070 0.000 2.483 14 D HA 0.145 4.786 4.640 0.001 0.000 0.281 14 D C -0.491 175.884 176.300 0.125 0.000 1.174 14 D CA -0.408 53.633 54.000 0.070 0.000 0.938 14 D CB -0.213 40.616 40.800 0.048 0.000 1.002 14 D HN -0.274 nan 8.370 nan 0.000 0.501 15 Q N 1.895 121.823 119.800 0.214 0.000 2.810 15 Q HA 0.188 4.529 4.340 0.001 0.000 0.236 15 Q C 0.824 176.995 176.000 0.285 0.000 1.278 15 Q CA 0.024 56.001 55.803 0.291 0.000 1.065 15 Q CB 0.483 29.513 28.738 0.486 0.000 1.364 15 Q HN 0.418 nan 8.270 nan 0.000 0.570 16 Q N 0.621 120.513 119.800 0.153 0.000 2.291 16 Q HA -0.118 4.223 4.340 0.001 0.000 0.205 16 Q C 0.693 176.698 176.000 0.010 0.000 0.970 16 Q CA 1.122 56.981 55.803 0.094 0.000 0.876 16 Q CB 0.296 29.063 28.738 0.048 0.000 0.935 16 Q HN 0.637 nan 8.270 nan 0.000 0.455 17 N N -0.043 118.643 118.700 -0.023 0.000 2.521 17 N HA -0.027 4.714 4.740 0.001 0.000 0.188 17 N C 0.126 175.483 175.510 -0.255 0.000 1.146 17 N CA 0.377 53.331 53.050 -0.161 0.000 0.893 17 N CB 0.030 38.452 38.487 -0.108 0.000 0.975 17 N HN 0.133 nan 8.380 nan 0.000 0.451 18 L N 0.504 121.619 121.223 -0.179 0.000 2.334 18 L HA 0.518 4.858 4.340 0.001 0.000 0.273 18 L C -0.006 176.578 176.870 -0.478 0.000 1.013 18 L CA -1.008 53.604 54.840 -0.379 0.000 0.816 18 L CB 1.965 43.710 42.059 -0.524 0.000 1.278 18 L HN -0.117 nan 8.230 nan 0.000 0.431 19 I N 1.537 121.824 120.570 -0.472 0.000 2.353 19 I HA 0.298 4.468 4.170 0.001 0.000 0.293 19 I C -0.720 175.141 176.117 -0.428 0.000 0.992 19 I CA -0.184 60.933 61.300 -0.305 0.000 1.268 19 I CB 1.103 38.987 38.000 -0.193 0.000 1.387 19 I HN 0.290 nan 8.210 nan 0.000 0.478 20 F N 4.497 124.447 119.950 0.000 0.000 2.458 20 F HA 0.556 5.084 4.527 0.000 0.000 0.330 20 F C 0.226 176.034 175.800 0.014 0.000 1.082 20 F CA -0.386 57.624 58.000 0.018 0.000 0.995 20 F CB 1.384 40.409 39.000 0.042 0.000 1.170 20 F HN 0.358 nan 8.300 nan 0.000 0.478 21 Q N 0.610 120.517 119.800 0.178 0.000 2.418 21 Q HA 0.549 4.890 4.340 0.001 0.000 0.282 21 Q C 0.186 176.244 176.000 0.098 0.000 1.044 21 Q CA -0.561 55.300 55.803 0.097 0.000 0.813 21 Q CB 2.722 31.483 28.738 0.039 0.000 1.428 21 Q HN 0.903 nan 8.270 nan 0.000 0.402 22 G N 1.792 110.630 108.800 0.064 0.000 2.596 22 G HA2 -0.357 3.604 3.960 0.001 0.000 0.295 22 G HA3 -0.357 3.604 3.960 0.001 0.000 0.295 22 G C -0.189 174.768 174.900 0.095 0.000 1.240 22 G CA 0.692 45.828 45.100 0.060 0.000 0.985 22 G HN 0.765 nan 8.290 nan 0.000 0.555 23 D N 1.644 122.111 120.400 0.113 0.000 2.319 23 D HA 0.432 5.073 4.640 0.001 0.000 0.230 23 D C 1.291 177.752 176.300 0.269 0.000 1.094 23 D CA 0.840 54.940 54.000 0.166 0.000 0.856 23 D CB -0.006 40.886 40.800 0.153 0.000 0.915 23 D HN 0.700 nan 8.370 nan 0.000 0.517 24 G N 0.505 109.443 108.800 0.231 0.000 2.483 24 G HA2 0.427 4.388 3.960 0.001 0.000 0.248 24 G HA3 0.427 4.388 3.960 0.001 0.000 0.248 24 G C -0.546 174.520 174.900 0.277 0.000 1.248 24 G CA -0.172 45.069 45.100 0.235 0.000 0.838 24 G HN 0.225 nan 8.290 nan 0.000 0.566 25 Y N -1.818 118.461 120.300 -0.035 0.000 2.779 25 Y HA 0.668 5.218 4.550 0.000 0.000 0.340 25 Y C -0.364 175.412 175.900 -0.207 0.000 1.252 25 Y CA -1.211 56.665 58.100 -0.374 0.000 1.072 25 Y CB 0.520 38.821 38.460 -0.266 0.000 1.343 25 Y HN 0.743 nan 8.280 nan 0.000 0.450 26 T N -0.596 113.898 114.554 -0.101 0.000 2.823 26 T HA 0.764 5.114 4.350 0.001 0.000 0.279 26 T C -0.827 173.928 174.700 0.092 0.000 0.998 26 T CA -0.660 61.422 62.100 -0.031 0.000 0.994 26 T CB 1.629 70.563 68.868 0.111 0.000 0.960 26 T HN 0.804 nan 8.240 nan 0.000 0.448 27 T N 2.950 117.531 114.554 0.046 0.000 3.011 27 T HA 0.415 4.765 4.350 0.001 0.000 0.303 27 T C -0.760 173.984 174.700 0.073 0.000 0.997 27 T CA -0.969 61.197 62.100 0.110 0.000 1.007 27 T CB 0.953 69.924 68.868 0.171 0.000 1.017 27 T HN 0.791 nan 8.240 nan 0.000 0.443 28 K N 3.308 123.758 120.400 0.083 0.000 3.689 28 K HA -0.224 4.097 4.320 0.001 0.000 0.276 28 K C 0.368 177.022 176.600 0.090 0.000 0.932 28 K CA 0.893 57.225 56.287 0.075 0.000 0.758 28 K CB -1.110 31.426 32.500 0.060 0.000 1.500 28 K HN 0.956 nan 8.250 nan 0.000 0.448 29 E N -2.365 117.909 120.200 0.123 0.000 3.680 29 E HA -0.310 4.040 4.350 0.001 0.000 0.309 29 E C -0.215 176.539 176.600 0.256 0.000 0.793 29 E CA 1.620 58.129 56.400 0.181 0.000 1.083 29 E CB -0.410 29.373 29.700 0.138 0.000 1.548 29 E HN 0.535 nan 8.360 nan 0.000 0.456 30 R N 0.202 120.788 120.500 0.143 0.000 2.720 30 R HA 0.537 4.878 4.340 0.001 0.000 0.272 30 R C -0.551 175.646 176.300 -0.171 0.000 0.991 30 R CA -1.059 55.067 56.100 0.043 0.000 1.010 30 R CB 1.160 31.458 30.300 -0.003 0.000 1.141 30 R HN -0.054 nan 8.270 nan 0.000 0.494 31 L N 0.976 121.892 121.223 -0.512 0.000 2.265 31 L HA 0.311 4.652 4.340 0.001 0.000 0.288 31 L C -0.748 175.923 176.870 -0.332 0.000 1.058 31 L CA 0.429 54.932 54.840 -0.561 0.000 0.809 31 L CB 1.600 43.091 42.059 -0.946 0.000 1.179 31 L HN 0.500 nan 8.230 nan 0.000 0.429 32 T N 6.773 121.095 114.554 -0.386 0.000 2.743 32 T HA 0.312 4.663 4.350 0.001 0.000 0.292 32 T C 1.020 175.554 174.700 -0.277 0.000 0.972 32 T CA -0.337 61.534 62.100 -0.382 0.000 0.967 32 T CB 1.160 69.633 68.868 -0.657 0.000 0.926 32 T HN 0.449 nan 8.240 nan 0.000 0.459 33 L N 3.194 124.366 121.223 -0.085 0.000 2.145 33 L HA 0.235 4.576 4.340 0.001 0.000 0.201 33 L C 1.652 178.548 176.870 0.043 0.000 1.075 33 L CA 1.337 56.186 54.840 0.014 0.000 0.773 33 L CB -0.616 41.501 42.059 0.096 0.000 0.936 33 L HN 0.774 nan 8.230 nan 0.000 0.451 34 T N -3.459 111.128 114.554 0.056 0.000 2.887 34 T HA 0.493 4.843 4.350 0.001 0.000 0.292 34 T C -0.370 174.371 174.700 0.069 0.000 1.087 34 T CA -0.850 61.297 62.100 0.079 0.000 1.009 34 T CB 2.839 71.764 68.868 0.095 0.000 1.203 34 T HN -0.116 nan 8.240 nan 0.000 0.518 35 K N -0.139 120.313 120.400 0.087 0.000 2.258 35 K HA 0.683 5.003 4.320 0.001 0.000 0.236 35 K C -0.312 176.332 176.600 0.072 0.000 1.008 35 K CA -0.968 55.368 56.287 0.082 0.000 0.869 35 K CB 1.816 34.383 32.500 0.111 0.000 1.171 35 K HN 0.877 nan 8.250 nan 0.000 0.447 36 A N 2.092 124.950 122.820 0.063 0.000 2.981 36 A HA 0.345 4.665 4.320 0.001 0.000 0.280 36 A C -0.662 176.953 177.584 0.052 0.000 1.797 36 A CA -0.181 51.891 52.037 0.058 0.000 1.456 36 A CB -0.644 18.386 19.000 0.050 0.000 1.057 36 A HN 0.267 nan 8.150 nan 0.000 0.602 37 V N 1.998 121.944 119.914 0.053 0.000 3.012 37 V HA 0.368 4.489 4.120 0.001 0.000 0.307 37 V C 0.132 176.250 176.094 0.040 0.000 1.166 37 V CA -0.935 61.392 62.300 0.045 0.000 0.974 37 V CB 2.243 34.097 31.823 0.051 0.000 1.040 37 V HN 0.907 nan 8.190 nan 0.000 0.428 38 R N 3.352 123.870 120.500 0.031 0.000 2.490 38 R HA 0.237 4.577 4.340 0.001 0.000 0.280 38 R C 0.953 177.267 176.300 0.022 0.000 1.077 38 R CA 0.410 56.523 56.100 0.021 0.000 1.065 38 R CB 0.161 30.471 30.300 0.017 0.000 1.003 38 R HN 0.847 nan 8.270 nan 0.000 0.470 39 N N 1.338 120.048 118.700 0.016 0.000 2.693 39 N HA -0.184 4.557 4.740 0.001 0.000 0.249 39 N C -0.827 174.701 175.510 0.030 0.000 1.119 39 N CA 1.487 54.549 53.050 0.020 0.000 0.717 39 N CB -0.586 37.910 38.487 0.016 0.000 1.071 39 N HN 0.805 nan 8.380 nan 0.000 0.555 40 T N -3.260 111.318 114.554 0.040 0.000 2.849 40 T HA 0.681 5.032 4.350 0.001 0.000 0.276 40 T C 0.382 175.111 174.700 0.048 0.000 0.971 40 T CA -0.687 61.440 62.100 0.046 0.000 0.949 40 T CB 2.649 71.552 68.868 0.060 0.000 1.093 40 T HN 0.023 nan 8.240 nan 0.000 0.545 41 V N -0.476 119.467 119.914 0.048 0.000 2.808 41 V HA 0.781 4.902 4.120 0.001 0.000 0.308 41 V C -0.499 175.628 176.094 0.055 0.000 1.099 41 V CA -0.124 62.202 62.300 0.043 0.000 0.920 41 V CB 1.623 33.455 31.823 0.015 0.000 1.014 41 V HN 1.410 nan 8.190 nan 0.000 0.425 42 G N 5.733 114.570 108.800 0.062 0.000 2.617 42 G HA2 0.796 4.757 3.960 0.001 0.000 0.306 42 G HA3 0.796 4.757 3.960 0.001 0.000 0.306 42 G C -1.295 173.643 174.900 0.064 0.000 1.360 42 G CA -0.850 44.297 45.100 0.079 0.000 0.983 42 G HN 0.792 nan 8.290 nan 0.000 0.496 43 R N 0.069 120.613 120.500 0.073 0.000 2.795 43 R HA 0.792 5.133 4.340 0.001 0.000 0.275 43 R C -1.108 175.213 176.300 0.035 0.000 0.981 43 R CA -0.955 55.186 56.100 0.067 0.000 0.917 43 R CB 2.704 33.053 30.300 0.083 0.000 1.202 43 R HN 0.706 nan 8.270 nan 0.000 0.469 44 A N 2.904 125.696 122.820 -0.047 0.000 2.381 44 A HA 0.632 4.952 4.320 0.001 0.000 0.299 44 A C -1.041 176.411 177.584 -0.221 0.000 1.049 44 A CA -0.707 51.205 52.037 -0.209 0.000 0.715 44 A CB 1.096 19.963 19.000 -0.223 0.000 1.222 44 A HN 0.528 nan 8.150 nan 0.000 0.428 45 L N 1.830 122.902 121.223 -0.252 0.000 2.346 45 L HA 0.445 4.786 4.340 0.001 0.000 0.274 45 L C -0.510 176.244 176.870 -0.193 0.000 1.007 45 L CA -0.990 53.723 54.840 -0.211 0.000 0.818 45 L CB 1.607 43.573 42.059 -0.155 0.000 1.284 45 L HN 0.793 nan 8.230 nan 0.000 0.424 46 Y N 1.258 121.405 120.300 -0.255 0.000 2.511 46 Y HA -0.046 4.505 4.550 0.001 0.000 0.332 46 Y C 1.579 177.324 175.900 -0.259 0.000 1.177 46 Y CA 0.088 57.997 58.100 -0.318 0.000 1.422 46 Y CB 1.376 39.625 38.460 -0.351 0.000 1.271 46 Y HN 0.773 nan 8.280 nan 0.000 0.550 47 S N 1.604 116.724 115.700 -0.967 0.000 2.382 47 S HA -0.119 4.351 4.470 0.001 0.000 0.228 47 S C 1.093 175.364 174.600 -0.549 0.000 1.027 47 S CA 0.813 58.615 58.200 -0.663 0.000 0.991 47 S CB -0.529 62.331 63.200 -0.567 0.000 0.823 47 S HN 0.569 nan 8.310 nan 0.000 0.469 48 S N 2.877 118.170 115.700 -0.677 0.000 2.584 48 S HA 0.471 4.942 4.470 0.001 0.000 0.273 48 S C -2.545 172.005 174.600 -0.084 0.000 1.311 48 S CA -1.579 56.477 58.200 -0.241 0.000 1.034 48 S CB 0.208 63.366 63.200 -0.069 0.000 0.939 48 S HN 0.150 nan 8.310 nan 0.000 0.513 49 P HA 0.324 nan 4.420 nan 0.000 0.271 49 P C -1.018 176.296 177.300 0.024 0.000 1.233 49 P CA -0.083 62.998 63.100 -0.032 0.000 0.789 49 P CB 0.368 32.028 31.700 -0.066 0.000 0.951 50 I N 1.037 121.626 120.570 0.032 0.000 2.466 50 I HA 0.174 4.345 4.170 0.001 0.000 0.289 50 I C -0.116 176.059 176.117 0.097 0.000 1.026 50 I CA -0.735 60.610 61.300 0.074 0.000 1.078 50 I CB 1.423 39.457 38.000 0.056 0.000 1.249 50 I HN 0.337 nan 8.210 nan 0.000 0.429 51 H N 6.504 125.576 119.070 0.005 0.000 3.067 51 H HA 0.219 4.776 4.556 0.001 0.000 0.265 51 H C 0.333 175.679 175.328 0.030 0.000 1.234 51 H CA 0.141 56.181 56.048 -0.013 0.000 1.452 51 H CB 0.839 30.595 29.762 -0.010 0.000 1.527 51 H HN 0.527 nan 8.280 nan 0.000 0.486 52 I N 5.512 126.186 120.570 0.173 0.000 2.731 52 I HA 0.096 4.267 4.170 0.001 0.000 0.260 52 I C 0.121 176.359 176.117 0.201 0.000 1.138 52 I CA 0.442 61.837 61.300 0.159 0.000 1.461 52 I CB 0.145 38.232 38.000 0.145 0.000 1.128 52 I HN 0.530 nan 8.210 nan 0.000 0.438 53 W N -0.428 120.848 121.300 -0.040 0.000 3.047 53 W HA 0.550 5.211 4.660 0.002 0.000 0.341 53 W C -1.620 174.795 176.519 -0.172 0.000 1.225 53 W CA -1.129 56.158 57.345 -0.097 0.000 1.150 53 W CB 0.390 29.846 29.460 -0.006 0.000 1.470 53 W HN -0.111 nan 8.180 nan 0.000 0.578 54 D N 0.255 120.675 120.400 0.034 0.000 2.502 54 D HA 0.313 4.954 4.640 0.001 0.000 0.249 54 D C 0.860 177.215 176.300 0.092 0.000 1.092 54 D CA -0.398 53.537 54.000 -0.108 0.000 0.839 54 D CB 2.274 43.013 40.800 -0.100 0.000 1.264 54 D HN 0.325 nan 8.370 nan 0.000 0.511 55 S N 3.289 118.948 115.700 -0.069 0.000 2.461 55 S HA -0.093 4.378 4.470 0.001 0.000 0.228 55 S C 1.697 176.370 174.600 0.120 0.000 1.005 55 S CA 0.430 58.712 58.200 0.136 0.000 0.942 55 S CB 0.012 63.227 63.200 0.026 0.000 0.776 55 S HN 0.507 nan 8.310 nan 0.000 0.514 56 K N 1.928 122.365 120.400 0.063 0.000 2.001 56 K HA -0.103 4.217 4.320 0.001 0.000 0.208 56 K C 2.190 178.833 176.600 0.072 0.000 1.048 56 K CA 1.930 58.253 56.287 0.060 0.000 0.932 56 K CB -0.552 31.973 32.500 0.041 0.000 0.715 56 K HN 0.570 nan 8.250 nan 0.000 0.437 57 T N -3.540 111.058 114.554 0.074 0.000 3.054 57 T HA 0.199 4.550 4.350 0.001 0.000 0.259 57 T C 1.483 176.241 174.700 0.098 0.000 1.092 57 T CA 0.563 62.706 62.100 0.072 0.000 1.121 57 T CB 0.187 69.089 68.868 0.057 0.000 0.912 57 T HN 0.458 nan 8.240 nan 0.000 0.489 58 G N 1.639 110.531 108.800 0.153 0.000 2.179 58 G HA2 -0.267 3.694 3.960 0.001 0.000 0.260 58 G HA3 -0.267 3.694 3.960 0.001 0.000 0.260 58 G C -0.027 174.977 174.900 0.173 0.000 0.977 58 G CA -0.083 45.129 45.100 0.187 0.000 0.641 58 G HN 0.613 nan 8.290 nan 0.000 0.533 59 N N -0.003 118.781 118.700 0.140 0.000 2.441 59 N HA 0.466 5.206 4.740 0.001 0.000 0.251 59 N C 0.302 175.916 175.510 0.173 0.000 1.242 59 N CA 0.264 53.385 53.050 0.118 0.000 0.898 59 N CB 1.430 39.962 38.487 0.075 0.000 1.100 59 N HN 0.258 nan 8.380 nan 0.000 0.443 60 V N 0.248 120.264 119.914 0.170 0.000 2.919 60 V HA 0.762 4.882 4.120 0.001 0.000 0.316 60 V C 0.140 176.366 176.094 0.220 0.000 1.077 60 V CA -1.083 61.354 62.300 0.228 0.000 0.977 60 V CB 1.816 33.776 31.823 0.229 0.000 1.039 60 V HN 0.776 nan 8.190 nan 0.000 0.441 61 A N 2.118 125.094 122.820 0.260 0.000 2.293 61 A HA 0.637 4.957 4.320 0.001 0.000 0.302 61 A C -0.147 177.674 177.584 0.395 0.000 1.119 61 A CA -0.625 51.575 52.037 0.270 0.000 0.823 61 A CB 0.273 19.421 19.000 0.246 0.000 1.097 61 A HN 0.797 nan 8.150 nan 0.000 0.491 62 N N 0.483 119.353 118.700 0.284 0.000 2.498 62 N HA 0.664 5.405 4.740 0.001 0.000 0.287 62 N C -0.968 174.720 175.510 0.297 0.000 1.097 62 N CA 0.278 53.464 53.050 0.226 0.000 0.973 62 N CB 1.070 39.609 38.487 0.086 0.000 1.153 62 N HN 0.578 nan 8.380 nan 0.000 0.472 63 F N -1.619 118.441 119.950 0.185 0.000 2.668 63 F HA 0.704 5.232 4.527 0.002 0.000 0.309 63 F C -0.985 174.855 175.800 0.067 0.000 1.117 63 F CA -1.283 56.782 58.000 0.108 0.000 0.951 63 F CB 0.657 39.730 39.000 0.120 0.000 1.323 63 F HN 0.128 nan 8.300 nan 0.000 0.451 64 V N -0.545 119.494 119.914 0.210 0.000 2.735 64 V HA 0.904 5.025 4.120 0.001 0.000 0.310 64 V C -0.735 175.413 176.094 0.090 0.000 1.061 64 V CA -0.557 61.789 62.300 0.076 0.000 0.913 64 V CB 1.097 32.909 31.823 -0.018 0.000 1.005 64 V HN 1.166 nan 8.190 nan 0.000 0.428 65 T N 2.026 116.587 114.554 0.011 0.000 2.909 65 T HA 0.804 5.155 4.350 0.001 0.000 0.299 65 T C -0.662 173.974 174.700 -0.108 0.000 1.073 65 T CA 0.163 62.216 62.100 -0.078 0.000 0.999 65 T CB 1.771 70.530 68.868 -0.181 0.000 1.098 65 T HN 1.551 nan 8.240 nan 0.000 0.477 66 S N 2.707 118.367 115.700 -0.067 0.000 2.546 66 S HA 0.915 5.386 4.470 0.001 0.000 0.274 66 S C -1.220 173.414 174.600 0.057 0.000 1.121 66 S CA -0.897 57.221 58.200 -0.138 0.000 0.887 66 S CB 1.320 64.439 63.200 -0.135 0.000 1.094 66 S HN 0.862 nan 8.310 nan 0.000 0.474 67 F N -1.818 118.122 119.950 -0.016 0.000 2.668 67 F HA 0.836 5.364 4.527 0.001 0.000 0.309 67 F C -0.851 174.994 175.800 0.075 0.000 1.117 67 F CA -0.933 57.101 58.000 0.057 0.000 0.951 67 F CB 1.157 40.223 39.000 0.110 0.000 1.323 67 F HN 0.486 nan 8.300 nan 0.000 0.451 68 T N 2.702 117.439 114.554 0.304 0.000 2.823 68 T HA 0.713 5.063 4.350 0.001 0.000 0.279 68 T C -1.160 173.717 174.700 0.296 0.000 0.998 68 T CA -0.407 61.804 62.100 0.185 0.000 0.994 68 T CB 1.210 70.137 68.868 0.097 0.000 0.960 68 T HN 0.670 nan 8.240 nan 0.000 0.448 69 F N 0.728 120.655 119.950 -0.039 0.000 2.664 69 F HA 0.917 5.444 4.527 0.001 0.000 0.317 69 F C -1.833 173.894 175.800 -0.122 0.000 1.108 69 F CA -1.338 56.580 58.000 -0.137 0.000 0.957 69 F CB 0.981 39.725 39.000 -0.427 0.000 1.365 69 F HN 0.323 nan 8.300 nan 0.000 0.475 70 V N 2.336 122.143 119.914 -0.178 0.000 2.808 70 V HA 0.508 4.628 4.120 0.001 0.000 0.308 70 V C -0.626 175.456 176.094 -0.019 0.000 1.099 70 V CA -0.745 61.446 62.300 -0.182 0.000 0.920 70 V CB 1.899 33.682 31.823 -0.067 0.000 1.014 70 V HN 0.794 nan 8.190 nan 0.000 0.425 71 I N 2.953 123.531 120.570 0.013 0.000 2.493 71 I HA 0.518 4.689 4.170 0.001 0.000 0.298 71 I C -0.755 175.403 176.117 0.067 0.000 0.998 71 I CA -0.225 61.147 61.300 0.120 0.000 1.137 71 I CB 1.959 40.099 38.000 0.232 0.000 1.310 71 I HN 0.644 nan 8.210 nan 0.000 0.445 72 D N 5.842 126.283 120.400 0.069 0.000 2.346 72 D HA 0.434 5.075 4.640 0.001 0.000 0.255 72 D C -0.926 175.403 176.300 0.049 0.000 1.276 72 D CA -0.177 53.847 54.000 0.040 0.000 0.941 72 D CB 1.680 42.497 40.800 0.029 0.000 1.199 72 D HN 0.604 nan 8.370 nan 0.000 0.537 73 A N 3.991 126.837 122.820 0.043 0.000 2.302 73 A HA 0.549 4.870 4.320 0.001 0.000 0.285 73 A C -1.225 176.373 177.584 0.023 0.000 1.105 73 A CA -0.943 51.123 52.037 0.048 0.000 0.816 73 A CB 0.627 19.659 19.000 0.054 0.000 1.067 73 A HN 0.416 nan 8.150 nan 0.000 0.489 74 P HA -0.167 nan 4.420 nan 0.000 0.218 74 P C -0.008 177.281 177.300 -0.018 0.000 1.152 74 P CA 1.862 64.970 63.100 0.013 0.000 0.857 74 P CB -0.228 31.490 31.700 0.031 0.000 0.787 75 N N -3.944 114.735 118.700 -0.035 0.000 3.185 75 N HA 0.061 4.802 4.740 0.001 0.000 0.238 75 N C -0.195 175.238 175.510 -0.128 0.000 1.451 75 N CA -0.556 52.425 53.050 -0.116 0.000 0.888 75 N CB 0.250 38.638 38.487 -0.166 0.000 1.413 75 N HN -0.349 nan 8.380 nan 0.000 0.511 76 S N -0.310 115.252 115.700 -0.230 0.000 2.653 76 S HA -0.006 4.465 4.470 0.001 0.000 0.233 76 S C 0.221 174.817 174.600 -0.008 0.000 0.970 76 S CA 0.684 58.791 58.200 -0.154 0.000 0.947 76 S CB -0.682 62.402 63.200 -0.193 0.000 0.771 76 S HN 0.464 nan 8.310 nan 0.000 0.538 77 Y N 0.656 120.970 120.300 0.023 0.000 2.594 77 Y HA 0.322 4.872 4.550 0.001 0.000 0.283 77 Y C 0.806 176.755 175.900 0.081 0.000 1.140 77 Y CA -0.843 57.278 58.100 0.036 0.000 1.261 77 Y CB -0.428 38.049 38.460 0.030 0.000 1.358 77 Y HN 0.121 nan 8.280 nan 0.000 0.513 78 N N 1.529 120.389 118.700 0.266 0.000 2.918 78 N HA 0.356 5.096 4.740 0.001 0.000 0.247 78 N C -1.137 174.481 175.510 0.181 0.000 1.117 78 N CA 0.270 53.451 53.050 0.218 0.000 1.005 78 N CB 1.111 39.700 38.487 0.171 0.000 1.297 78 N HN -0.114 nan 8.380 nan 0.000 0.513 79 V N -0.084 119.971 119.914 0.236 0.000 2.760 79 V HA 0.953 5.074 4.120 0.001 0.000 0.309 79 V C -0.301 175.983 176.094 0.315 0.000 1.077 79 V CA -1.019 61.410 62.300 0.215 0.000 0.910 79 V CB 1.711 33.643 31.823 0.181 0.000 1.008 79 V HN 0.545 nan 8.190 nan 0.000 0.424 80 A N 2.001 124.955 122.820 0.224 0.000 2.583 80 A HA 0.618 4.939 4.320 0.001 0.000 0.292 80 A C -0.312 177.349 177.584 0.128 0.000 1.045 80 A CA -0.317 51.824 52.037 0.174 0.000 0.672 80 A CB 1.441 20.326 19.000 -0.192 0.000 1.283 80 A HN 0.681 nan 8.150 nan 0.000 0.419 81 D N -0.222 120.261 120.400 0.138 0.000 2.338 81 D HA 0.392 5.033 4.640 0.001 0.000 0.208 81 D C 0.947 177.419 176.300 0.287 0.000 0.997 81 D CA 1.937 56.054 54.000 0.195 0.000 0.880 81 D CB 1.022 41.902 40.800 0.134 0.000 0.980 81 D HN 1.323 nan 8.370 nan 0.000 0.509 82 G N 0.164 109.145 108.800 0.301 0.000 2.320 82 G HA2 0.170 4.131 3.960 0.001 0.000 0.274 82 G HA3 0.170 4.131 3.960 0.001 0.000 0.274 82 G C -1.936 173.210 174.900 0.411 0.000 1.324 82 G CA -0.672 44.661 45.100 0.388 0.000 0.957 82 G HN 0.105 nan 8.290 nan 0.000 0.481 83 F N -0.208 119.888 119.950 0.243 0.000 2.626 83 F HA 0.845 5.373 4.527 0.001 0.000 0.311 83 F C -0.638 175.301 175.800 0.231 0.000 1.088 83 F CA -0.255 57.841 58.000 0.161 0.000 0.949 83 F CB 2.431 41.459 39.000 0.047 0.000 1.322 83 F HN 0.722 nan 8.300 nan 0.000 0.461 84 T N 4.114 118.317 114.554 -0.586 0.000 2.933 84 T HA 0.424 4.775 4.350 0.001 0.000 0.305 84 T C -2.078 172.393 174.700 -0.382 0.000 1.092 84 T CA -0.355 61.618 62.100 -0.212 0.000 1.008 84 T CB 1.315 70.172 68.868 -0.018 0.000 1.102 84 T HN 0.513 nan 8.240 nan 0.000 0.469 85 F N 5.548 125.407 119.950 -0.150 0.000 2.427 85 F HA 0.766 5.293 4.527 0.001 0.000 0.346 85 F C -1.302 174.479 175.800 -0.031 0.000 1.120 85 F CA -1.382 56.500 58.000 -0.196 0.000 1.033 85 F CB 0.500 39.522 39.000 0.037 0.000 1.126 85 F HN 0.565 nan 8.300 nan 0.000 0.462 86 F N 4.609 124.001 119.950 -0.931 0.000 2.629 86 F HA 0.827 5.354 4.527 0.001 0.000 0.316 86 F C -1.877 173.511 175.800 -0.686 0.000 1.081 86 F CA -1.732 55.907 58.000 -0.603 0.000 0.954 86 F CB 1.250 40.011 39.000 -0.398 0.000 1.337 86 F HN 0.244 nan 8.300 nan 0.000 0.474 87 I N 1.900 122.361 120.570 -0.182 0.000 2.447 87 I HA 0.769 4.940 4.170 0.001 0.000 0.287 87 I C -0.558 175.570 176.117 0.018 0.000 1.023 87 I CA -0.673 60.532 61.300 -0.158 0.000 1.083 87 I CB 1.668 39.596 38.000 -0.121 0.000 1.245 87 I HN 1.035 nan 8.210 nan 0.000 0.434 88 A N 6.573 129.412 122.820 0.032 0.000 2.583 88 A HA 0.940 5.261 4.320 0.001 0.000 0.289 88 A C -2.854 174.730 177.584 0.000 0.000 1.151 88 A CA -1.445 50.611 52.037 0.031 0.000 0.695 88 A CB 1.000 20.040 19.000 0.067 0.000 1.290 88 A HN 0.423 nan 8.150 nan 0.000 0.419 89 P HA 0.243 nan 4.420 nan 0.000 0.270 89 P C 0.985 178.265 177.300 -0.033 0.000 1.223 89 P CA -0.353 62.733 63.100 -0.023 0.000 0.785 89 P CB 0.473 32.156 31.700 -0.030 0.000 0.923 90 V N 1.114 121.002 119.914 -0.043 0.000 2.568 90 V HA -0.246 3.875 4.120 0.001 0.000 0.253 90 V C 1.260 177.321 176.094 -0.055 0.000 1.072 90 V CA 2.507 64.775 62.300 -0.053 0.000 1.084 90 V CB -1.498 30.287 31.823 -0.064 0.000 0.676 90 V HN 0.742 nan 8.190 nan 0.000 0.469 91 D N -1.325 119.043 120.400 -0.053 0.000 2.370 91 D HA 0.014 4.655 4.640 0.001 0.000 0.230 91 D C 0.797 177.061 176.300 -0.060 0.000 1.143 91 D CA 0.052 54.019 54.000 -0.055 0.000 0.834 91 D CB -0.320 40.448 40.800 -0.054 0.000 0.944 91 D HN 0.240 nan 8.370 nan 0.000 0.504 92 T N 0.345 114.864 114.554 -0.058 0.000 2.934 92 T HA 0.066 4.417 4.350 0.001 0.000 0.306 92 T C -0.132 174.516 174.700 -0.087 0.000 1.042 92 T CA 0.072 62.123 62.100 -0.081 0.000 1.145 92 T CB 0.391 69.228 68.868 -0.052 0.000 0.982 92 T HN 0.123 nan 8.240 nan 0.000 0.544 93 K N 4.748 125.074 120.400 -0.124 0.000 2.340 93 K HA 0.479 4.800 4.320 0.001 0.000 0.244 93 K C -2.638 173.863 176.600 -0.166 0.000 0.973 93 K CA -2.361 53.857 56.287 -0.115 0.000 0.828 93 K CB 1.660 34.102 32.500 -0.096 0.000 1.226 93 K HN 0.326 nan 8.250 nan 0.000 0.437 94 P HA -0.093 nan 4.420 nan 0.000 0.263 94 P C -0.528 176.662 177.300 -0.182 0.000 1.175 94 P CA 0.367 63.364 63.100 -0.170 0.000 0.761 94 P CB 0.597 32.237 31.700 -0.101 0.000 0.794 95 Q N 1.020 120.684 119.800 -0.228 0.000 2.997 95 Q HA 0.314 4.655 4.340 0.001 0.000 0.195 95 Q C 0.176 176.077 176.000 -0.164 0.000 1.138 95 Q CA -0.133 55.545 55.803 -0.209 0.000 0.552 95 Q CB -0.481 28.095 28.738 -0.271 0.000 4.881 95 Q HN 0.288 nan 8.270 nan 0.000 0.330 96 T N 1.040 115.485 114.554 -0.182 0.000 2.907 96 T HA 0.389 4.739 4.350 0.001 0.000 0.298 96 T C 0.493 175.189 174.700 -0.006 0.000 1.017 96 T CA 0.023 62.033 62.100 -0.151 0.000 1.118 96 T CB 0.721 69.351 68.868 -0.396 0.000 0.948 96 T HN 0.546 nan 8.240 nan 0.000 0.531 97 G N 0.868 109.690 108.800 0.037 0.000 2.514 97 G HA2 0.521 4.482 3.960 0.001 0.000 0.245 97 G HA3 0.521 4.482 3.960 0.001 0.000 0.245 97 G C 0.921 175.942 174.900 0.203 0.000 1.488 97 G CA -0.076 45.079 45.100 0.091 0.000 1.063 97 G HN 1.145 nan 8.290 nan 0.000 0.557 98 G N -0.705 108.182 108.800 0.145 0.000 2.614 98 G HA2 -0.005 3.956 3.960 0.001 0.000 0.303 98 G HA3 -0.005 3.956 3.960 0.001 0.000 0.303 98 G C 1.500 176.506 174.900 0.178 0.000 1.270 98 G CA 1.084 46.267 45.100 0.138 0.000 0.988 98 G HN 1.790 nan 8.290 nan 0.000 0.551 99 G N -1.268 107.652 108.800 0.201 0.000 2.586 99 G HA2 0.106 4.066 3.960 0.001 0.000 0.215 99 G HA3 0.106 4.066 3.960 0.001 0.000 0.215 99 G C 1.236 176.228 174.900 0.152 0.000 1.128 99 G CA 1.573 46.831 45.100 0.264 0.000 0.774 99 G HN 0.632 nan 8.290 nan 0.000 0.543 100 Y N -1.140 119.268 120.300 0.178 0.000 2.466 100 Y HA 0.292 4.843 4.550 0.001 0.000 0.272 100 Y C 1.177 177.106 175.900 0.049 0.000 1.169 100 Y CA -0.759 57.371 58.100 0.050 0.000 1.285 100 Y CB 0.476 38.921 38.460 -0.025 0.000 1.078 100 Y HN -0.055 nan 8.280 nan 0.000 0.523 101 L N 0.215 121.550 121.223 0.187 0.000 4.001 101 L HA -0.266 4.074 4.340 0.001 0.000 0.413 101 L C 1.385 178.247 176.870 -0.015 0.000 1.185 101 L CA 1.072 55.973 54.840 0.101 0.000 0.963 101 L CB -1.938 40.194 42.059 0.122 0.000 1.976 101 L HN 0.534 nan 8.230 nan 0.000 0.939 102 G N -2.024 106.767 108.800 -0.015 0.000 2.203 102 G HA2 -0.279 3.682 3.960 0.001 0.000 0.263 102 G HA3 -0.279 3.682 3.960 0.001 0.000 0.263 102 G C 0.821 175.543 174.900 -0.297 0.000 1.012 102 G CA 0.806 45.836 45.100 -0.117 0.000 0.749 102 G HN 0.958 nan 8.290 nan 0.000 0.512 103 V N -2.186 117.521 119.914 -0.345 0.000 3.332 103 V HA 0.650 4.771 4.120 0.001 0.000 0.263 103 V C 0.317 175.908 176.094 -0.838 0.000 1.562 103 V CA 0.712 62.590 62.300 -0.704 0.000 1.040 103 V CB 0.164 31.509 31.823 -0.796 0.000 0.857 103 V HN 0.251 nan 8.190 nan 0.000 0.428 104 F N 0.191 120.063 119.950 -0.129 0.000 2.654 104 F HA 0.589 5.117 4.527 0.002 0.000 0.334 104 F C 1.013 176.707 175.800 -0.176 0.000 1.078 104 F CA -0.711 57.214 58.000 -0.125 0.000 0.986 104 F CB 1.432 40.386 39.000 -0.077 0.000 1.362 104 F HN -0.227 nan 8.300 nan 0.000 0.498 105 N N -0.870 117.800 118.700 -0.049 0.000 2.129 105 N HA 0.067 4.808 4.740 0.001 0.000 0.222 105 N C -0.682 174.588 175.510 -0.399 0.000 1.303 105 N CA 0.272 53.070 53.050 -0.420 0.000 0.897 105 N CB 1.589 39.905 38.487 -0.285 0.000 1.093 105 N HN 0.334 nan 8.380 nan 0.000 0.501 106 S N 0.100 115.759 115.700 -0.068 0.000 2.569 106 S HA 0.287 4.758 4.470 0.001 0.000 0.280 106 S C 0.575 175.153 174.600 -0.036 0.000 1.111 106 S CA -0.557 57.640 58.200 -0.004 0.000 0.887 106 S CB 2.562 65.740 63.200 -0.037 0.000 1.095 106 S HN -0.022 nan 8.310 nan 0.000 0.476 107 K N 1.465 121.832 120.400 -0.055 0.000 2.217 107 K HA 0.004 4.325 4.320 0.001 0.000 0.202 107 K C -0.444 176.119 176.600 -0.063 0.000 1.051 107 K CA 0.886 57.081 56.287 -0.153 0.000 0.952 107 K CB -0.189 32.320 32.500 0.014 0.000 0.736 107 K HN 0.673 nan 8.250 nan 0.000 0.453 108 D N 0.417 120.811 120.400 -0.010 0.000 2.255 108 D HA -0.051 4.590 4.640 0.001 0.000 0.249 108 D C -0.431 175.887 176.300 0.030 0.000 1.078 108 D CA -0.338 53.681 54.000 0.031 0.000 0.896 108 D CB 0.542 41.370 40.800 0.046 0.000 1.194 108 D HN 0.034 nan 8.370 nan 0.000 0.429 109 Y N 1.456 121.721 120.300 -0.058 0.000 2.729 109 Y HA -0.039 4.512 4.550 0.001 0.000 0.331 109 Y C -0.110 175.773 175.900 -0.028 0.000 1.208 109 Y CA 0.463 58.529 58.100 -0.057 0.000 1.521 109 Y CB 0.348 38.783 38.460 -0.042 0.000 1.233 109 Y HN 0.202 nan 8.280 nan 0.000 0.539 110 D N 5.257 125.405 120.400 -0.420 0.000 2.471 110 D HA 0.161 4.801 4.640 0.001 0.000 0.245 110 D C 0.369 176.372 176.300 -0.495 0.000 1.116 110 D CA -0.701 53.120 54.000 -0.298 0.000 0.853 110 D CB 0.994 41.706 40.800 -0.147 0.000 1.123 110 D HN 0.662 nan 8.370 nan 0.000 0.540 111 K N 1.062 121.250 120.400 -0.355 0.000 2.365 111 K HA -0.100 4.220 4.320 0.001 0.000 0.199 111 K C 1.196 177.726 176.600 -0.117 0.000 1.045 111 K CA 1.337 57.482 56.287 -0.237 0.000 0.962 111 K CB -0.224 32.298 32.500 0.038 0.000 0.759 111 K HN 0.366 nan 8.250 nan 0.000 0.469 112 T N -1.093 113.406 114.554 -0.091 0.000 3.055 112 T HA -0.089 4.262 4.350 0.001 0.000 0.265 112 T C 2.103 176.763 174.700 -0.066 0.000 1.111 112 T CA 0.868 62.934 62.100 -0.056 0.000 1.118 112 T CB -0.219 68.622 68.868 -0.044 0.000 0.909 112 T HN 0.387 nan 8.240 nan 0.000 0.501 113 S N 1.991 117.640 115.700 -0.085 0.000 2.368 113 S HA -0.193 4.278 4.470 0.001 0.000 0.225 113 S C 1.250 175.816 174.600 -0.057 0.000 1.030 113 S CA 0.903 59.061 58.200 -0.070 0.000 0.999 113 S CB -0.904 62.291 63.200 -0.008 0.000 0.844 113 S HN 0.680 nan 8.310 nan 0.000 0.459 114 Q N 1.574 121.351 119.800 -0.037 0.000 2.453 114 Q HA -0.149 4.192 4.340 0.001 0.000 0.294 114 Q C -0.535 175.474 176.000 0.014 0.000 1.295 114 Q CA 0.858 56.661 55.803 0.000 0.000 0.853 114 Q CB -2.581 26.164 28.738 0.012 0.000 1.193 114 Q HN 0.906 nan 8.270 nan 0.000 0.461 115 T N -2.829 111.746 114.554 0.035 0.000 2.841 115 T HA 0.710 5.061 4.350 0.001 0.000 0.283 115 T C -0.016 174.786 174.700 0.171 0.000 1.000 115 T CA -0.426 61.696 62.100 0.037 0.000 0.977 115 T CB 2.292 71.048 68.868 -0.187 0.000 0.979 115 T HN 0.457 nan 8.240 nan 0.000 0.446 116 V N -0.291 119.712 119.914 0.148 0.000 2.628 116 V HA 1.024 5.144 4.120 0.001 0.000 0.306 116 V C -0.284 175.943 176.094 0.222 0.000 1.045 116 V CA -1.095 61.329 62.300 0.207 0.000 0.905 116 V CB 0.897 32.805 31.823 0.142 0.000 0.997 116 V HN 1.475 nan 8.190 nan 0.000 0.436 117 A N 3.545 126.537 122.820 0.287 0.000 2.475 117 A HA 0.876 5.197 4.320 0.001 0.000 0.301 117 A C -1.002 176.712 177.584 0.217 0.000 1.059 117 A CA -0.695 51.493 52.037 0.251 0.000 0.710 117 A CB 2.188 21.359 19.000 0.286 0.000 1.288 117 A HN 1.357 nan 8.150 nan 0.000 0.408 118 V N 2.586 122.633 119.914 0.222 0.000 2.384 118 V HA 0.448 4.568 4.120 0.001 0.000 0.287 118 V C -0.132 175.942 176.094 -0.033 0.000 1.020 118 V CA -0.306 62.051 62.300 0.095 0.000 0.850 118 V CB 1.039 32.979 31.823 0.194 0.000 0.987 118 V HN 1.029 nan 8.190 nan 0.000 0.436 119 E N 4.108 124.185 120.200 -0.206 0.000 2.263 119 E HA 0.763 5.114 4.350 0.001 0.000 0.264 119 E C -1.671 174.657 176.600 -0.454 0.000 0.923 119 E CA -0.852 55.474 56.400 -0.122 0.000 0.802 119 E CB 2.172 31.896 29.700 0.039 0.000 1.228 119 E HN 0.384 nan 8.360 nan 0.000 0.417 120 F N 0.879 120.883 119.950 0.090 0.000 2.824 120 F HA 0.220 4.748 4.527 0.001 0.000 0.375 120 F C -0.688 175.256 175.800 0.240 0.000 1.190 120 F CA -0.963 57.039 58.000 0.002 0.000 1.180 120 F CB 1.386 40.305 39.000 -0.135 0.000 1.477 120 F HN 0.406 nan 8.300 nan 0.000 0.542 121 D N 1.583 122.136 120.400 0.254 0.000 2.313 121 D HA 0.193 4.834 4.640 0.001 0.000 0.239 121 D C 0.944 177.437 176.300 0.322 0.000 1.142 121 D CA 0.045 54.157 54.000 0.187 0.000 0.847 121 D CB 1.484 42.177 40.800 -0.179 0.000 1.082 121 D HN 0.533 nan 8.370 nan 0.000 0.480 122 T N 0.862 115.655 114.554 0.398 0.000 3.092 122 T HA 0.234 4.585 4.350 0.001 0.000 0.258 122 T C 0.268 175.189 174.700 0.368 0.000 1.031 122 T CA -0.472 61.843 62.100 0.358 0.000 0.925 122 T CB -0.207 68.868 68.868 0.345 0.000 1.036 122 T HN 0.234 nan 8.240 nan 0.000 0.544 123 F N 1.808 121.885 119.950 0.211 0.000 2.569 123 F HA 0.554 5.082 4.527 0.001 0.000 0.312 123 F C -1.355 174.570 175.800 0.208 0.000 1.109 123 F CA -2.142 55.970 58.000 0.186 0.000 0.919 123 F CB 1.573 40.653 39.000 0.133 0.000 1.211 123 F HN 0.095 nan 8.300 nan 0.000 0.446 124 Y N 5.306 125.412 120.300 -0.323 0.000 2.393 124 Y HA 0.400 4.951 4.550 0.001 0.000 0.338 124 Y C -1.095 174.597 175.900 -0.346 0.000 1.029 124 Y CA -0.786 57.154 58.100 -0.266 0.000 1.239 124 Y CB 0.280 38.556 38.460 -0.308 0.000 1.170 124 Y HN 0.551 nan 8.280 nan 0.000 0.515 125 N N 3.450 121.644 118.700 -0.843 0.000 2.483 125 N HA 0.153 4.893 4.740 0.001 0.000 0.267 125 N C 0.800 175.554 175.510 -1.261 0.000 0.998 125 N CA -0.034 52.430 53.050 -0.976 0.000 0.918 125 N CB 1.545 39.261 38.487 -1.286 0.000 1.215 125 N HN 0.694 nan 8.380 nan 0.000 0.500 126 T N -0.885 113.036 114.554 -1.056 0.000 2.721 126 T HA -0.294 4.057 4.350 0.001 0.000 0.268 126 T C 1.757 176.195 174.700 -0.437 0.000 1.038 126 T CA 1.363 63.032 62.100 -0.719 0.000 1.145 126 T CB -0.287 68.346 68.868 -0.392 0.000 0.858 126 T HN 0.454 nan 8.240 nan 0.000 0.459 127 A N 0.579 123.112 122.820 -0.478 0.000 2.121 127 A HA 0.214 4.535 4.320 0.001 0.000 0.218 127 A C 1.793 179.401 177.584 0.040 0.000 1.154 127 A CA 1.088 53.028 52.037 -0.162 0.000 0.679 127 A CB -0.861 18.149 19.000 0.016 0.000 0.795 127 A HN 1.042 nan 8.150 nan 0.000 0.458 128 W N -2.920 118.347 121.300 -0.056 0.000 1.526 128 W HA 0.445 5.105 4.660 0.001 0.000 0.218 128 W C -1.039 175.495 176.519 0.024 0.000 0.797 128 W CA -0.694 56.641 57.345 -0.016 0.000 0.997 128 W CB 0.067 29.508 29.460 -0.031 0.000 0.926 128 W HN -0.151 nan 8.180 nan 0.000 0.483 129 D N 2.289 122.623 120.400 -0.111 0.000 2.229 129 D HA 0.277 4.917 4.640 0.001 0.000 0.249 129 D C -2.290 174.100 176.300 0.150 0.000 1.027 129 D CA -1.708 52.347 54.000 0.092 0.000 0.923 129 D CB 1.107 41.968 40.800 0.102 0.000 1.174 129 D HN -0.397 nan 8.370 nan 0.000 0.443 130 P HA -0.061 nan 4.420 nan 0.000 0.255 130 P C 0.446 177.692 177.300 -0.089 0.000 1.151 130 P CA 0.541 63.581 63.100 -0.100 0.000 0.767 130 P CB 0.375 31.893 31.700 -0.302 0.000 0.736 131 S N 2.790 118.459 115.700 -0.053 0.000 2.419 131 S HA -0.169 4.301 4.470 0.001 0.000 0.233 131 S C 1.528 175.960 174.600 -0.280 0.000 1.016 131 S CA 1.472 59.620 58.200 -0.087 0.000 0.974 131 S CB -0.733 62.452 63.200 -0.025 0.000 0.786 131 S HN 0.653 nan 8.310 nan 0.000 0.492 132 N N 1.658 120.209 118.700 -0.247 0.000 2.519 132 N HA 0.021 4.762 4.740 0.001 0.000 0.186 132 N C 1.228 176.506 175.510 -0.386 0.000 1.062 132 N CA 1.098 53.998 53.050 -0.249 0.000 0.910 132 N CB -0.986 37.407 38.487 -0.156 0.000 0.958 132 N HN 0.447 nan 8.380 nan 0.000 0.445 133 G N -0.942 107.444 108.800 -0.690 0.000 2.205 133 G HA2 -0.292 3.669 3.960 0.001 0.000 0.261 133 G HA3 -0.292 3.669 3.960 0.001 0.000 0.261 133 G C -0.424 174.250 174.900 -0.377 0.000 0.980 133 G CA 0.308 44.836 45.100 -0.954 0.000 0.632 133 G HN 0.480 nan 8.290 nan 0.000 0.533 134 D N 0.822 121.099 120.400 -0.206 0.000 2.400 134 D HA 0.268 4.909 4.640 0.001 0.000 0.238 134 D C 1.338 177.772 176.300 0.223 0.000 1.157 134 D CA 0.099 54.091 54.000 -0.014 0.000 0.889 134 D CB 0.432 41.240 40.800 0.013 0.000 1.199 134 D HN 0.413 nan 8.370 nan 0.000 0.436 135 R N 1.410 122.055 120.500 0.241 0.000 2.738 135 R HA 0.248 4.589 4.340 0.001 0.000 0.268 135 R C 0.198 176.881 176.300 0.638 0.000 1.062 135 R CA -0.084 56.249 56.100 0.388 0.000 1.158 135 R CB 0.518 30.864 30.300 0.077 0.000 1.046 135 R HN 0.661 nan 8.270 nan 0.000 0.493 136 H N -0.962 118.448 119.070 0.566 0.000 3.024 136 H HA 0.290 4.847 4.556 0.001 0.000 0.324 136 H C -1.029 174.514 175.328 0.359 0.000 1.347 136 H CA -0.886 55.438 56.048 0.460 0.000 1.182 136 H CB 0.444 30.355 29.762 0.247 0.000 1.889 136 H HN 0.374 nan 8.280 nan 0.000 0.528 137 I N 1.021 121.713 120.570 0.204 0.000 2.385 137 I HA 0.593 4.763 4.170 0.001 0.000 0.294 137 I C 0.805 176.913 176.117 -0.015 0.000 0.988 137 I CA -0.158 61.054 61.300 -0.147 0.000 1.265 137 I CB 1.736 39.601 38.000 -0.224 0.000 1.388 137 I HN 0.770 nan 8.210 nan 0.000 0.480 138 G N 5.913 114.658 108.800 -0.091 0.000 2.642 138 G HA2 0.765 4.725 3.960 0.001 0.000 0.293 138 G HA3 0.765 4.725 3.960 0.001 0.000 0.293 138 G C -1.182 173.711 174.900 -0.011 0.000 1.341 138 G CA -0.555 44.566 45.100 0.036 0.000 0.916 138 G HN 0.456 nan 8.290 nan 0.000 0.474 139 I N 1.575 122.166 120.570 0.035 0.000 2.382 139 I HA 0.260 4.431 4.170 0.001 0.000 0.285 139 I C -1.157 174.991 176.117 0.052 0.000 1.007 139 I CA -0.776 60.555 61.300 0.052 0.000 1.142 139 I CB 1.891 39.928 38.000 0.061 0.000 1.289 139 I HN 0.225 nan 8.210 nan 0.000 0.453 140 D N 6.921 127.358 120.400 0.061 0.000 2.303 140 D HA 0.310 4.951 4.640 0.001 0.000 0.236 140 D C -0.311 175.989 176.300 -0.000 0.000 1.068 140 D CA -0.147 53.833 54.000 -0.033 0.000 0.830 140 D CB 2.713 43.461 40.800 -0.087 0.000 1.109 140 D HN 0.270 nan 8.370 nan 0.000 0.496 141 V N 0.582 120.475 119.914 -0.036 0.000 2.378 141 V HA 0.377 4.497 4.120 0.001 0.000 0.288 141 V C 0.346 176.401 176.094 -0.065 0.000 1.016 141 V CA -0.663 61.665 62.300 0.046 0.000 0.840 141 V CB 0.718 32.613 31.823 0.120 0.000 0.994 141 V HN 0.749 nan 8.190 nan 0.000 0.431 142 N N 2.900 121.559 118.700 -0.067 0.000 2.713 142 N HA -0.193 4.548 4.740 0.001 0.000 0.251 142 N C 0.098 175.344 175.510 -0.440 0.000 1.117 142 N CA 1.162 54.100 53.050 -0.188 0.000 0.770 142 N CB -0.884 37.267 38.487 -0.560 0.000 1.137 142 N HN 1.212 nan 8.380 nan 0.000 0.566 143 S N -1.354 113.807 115.700 -0.899 0.000 2.615 143 S HA 0.515 4.986 4.470 0.001 0.000 0.269 143 S C 0.168 174.049 174.600 -1.198 0.000 1.161 143 S CA -0.970 56.772 58.200 -0.764 0.000 0.817 143 S CB 1.587 64.597 63.200 -0.315 0.000 1.131 143 S HN 0.021 nan 8.310 nan 0.000 0.467 144 I N 0.707 120.832 120.570 -0.742 0.000 3.564 144 I HA 0.273 4.444 4.170 0.001 0.000 0.294 144 I C 0.648 176.522 176.117 -0.406 0.000 1.289 144 I CA 0.566 61.506 61.300 -0.599 0.000 1.325 144 I CB -0.353 37.258 38.000 -0.647 0.000 1.039 144 I HN 0.659 nan 8.210 nan 0.000 0.474 145 K N 1.102 121.323 120.400 -0.297 0.000 2.263 145 K HA 0.282 4.603 4.320 0.001 0.000 0.282 145 K C -0.102 176.481 176.600 -0.029 0.000 1.089 145 K CA -0.248 56.031 56.287 -0.015 0.000 0.907 145 K CB 0.499 33.017 32.500 0.030 0.000 1.148 145 K HN 0.103 nan 8.250 nan 0.000 0.470 146 S N 4.062 119.790 115.700 0.048 0.000 2.568 146 S HA 0.008 4.479 4.470 0.001 0.000 0.282 146 S C 1.541 176.165 174.600 0.040 0.000 1.338 146 S CA -0.499 57.726 58.200 0.042 0.000 1.045 146 S CB 0.470 63.736 63.200 0.111 0.000 0.873 146 S HN 0.737 nan 8.310 nan 0.000 0.516 147 I N -1.341 119.248 120.570 0.032 0.000 3.251 147 I HA 0.268 4.439 4.170 0.001 0.000 0.277 147 I C 0.401 176.541 176.117 0.038 0.000 1.268 147 I CA 0.449 61.768 61.300 0.031 0.000 1.449 147 I CB -0.077 37.942 38.000 0.031 0.000 1.083 147 I HN 0.380 nan 8.210 nan 0.000 0.464 148 N N -0.202 118.528 118.700 0.049 0.000 2.555 148 N HA 0.389 5.130 4.740 0.001 0.000 0.265 148 N C -1.441 174.110 175.510 0.069 0.000 1.135 148 N CA -0.206 52.874 53.050 0.050 0.000 0.925 148 N CB 2.327 40.838 38.487 0.041 0.000 1.662 148 N HN -0.003 nan 8.380 nan 0.000 0.489 149 T N 1.468 116.067 114.554 0.075 0.000 2.916 149 T HA 0.576 4.927 4.350 0.001 0.000 0.292 149 T C -1.229 173.532 174.700 0.101 0.000 1.055 149 T CA -0.565 61.603 62.100 0.112 0.000 1.009 149 T CB 1.438 70.361 68.868 0.091 0.000 1.118 149 T HN 0.421 nan 8.240 nan 0.000 0.497 150 K N 1.515 122.004 120.400 0.148 0.000 2.535 150 K HA 0.487 4.808 4.320 0.001 0.000 0.250 150 K C -0.669 176.073 176.600 0.236 0.000 0.948 150 K CA -0.508 55.866 56.287 0.146 0.000 0.796 150 K CB 1.385 33.956 32.500 0.119 0.000 1.216 150 K HN 0.665 nan 8.250 nan 0.000 0.432 151 S N 2.338 118.164 115.700 0.210 0.000 2.568 151 S HA 0.191 4.662 4.470 0.001 0.000 0.282 151 S C -0.828 173.992 174.600 0.367 0.000 1.338 151 S CA -0.233 58.127 58.200 0.265 0.000 1.045 151 S CB 0.222 63.511 63.200 0.149 0.000 0.873 151 S HN 0.623 nan 8.310 nan 0.000 0.516 152 W N 2.869 124.273 121.300 0.173 0.000 3.439 152 W HA 0.424 5.085 4.660 0.001 0.000 0.323 152 W C -1.489 175.146 176.519 0.193 0.000 1.174 152 W CA -0.788 56.673 57.345 0.193 0.000 1.224 152 W CB 0.926 30.528 29.460 0.236 0.000 1.348 152 W HN 0.548 nan 8.180 nan 0.000 0.498 153 K N 6.702 126.995 120.400 -0.179 0.000 2.262 153 K HA 0.352 4.673 4.320 0.001 0.000 0.282 153 K C -0.798 175.466 176.600 -0.559 0.000 1.066 153 K CA -0.737 55.365 56.287 -0.308 0.000 0.901 153 K CB 0.815 33.255 32.500 -0.100 0.000 1.089 153 K HN 0.724 nan 8.250 nan 0.000 0.476 154 L N 4.696 125.482 121.223 -0.728 0.000 2.477 154 L HA 0.033 4.374 4.340 0.001 0.000 0.272 154 L C -0.502 176.193 176.870 -0.291 0.000 1.157 154 L CA 0.837 55.344 54.840 -0.556 0.000 0.889 154 L CB 0.581 42.374 42.059 -0.443 0.000 1.158 154 L HN 0.588 nan 8.230 nan 0.000 0.473 155 Q N 4.159 123.780 119.800 -0.299 0.000 2.430 155 Q HA 0.227 4.567 4.340 0.001 0.000 0.245 155 Q C -0.481 175.398 176.000 -0.203 0.000 1.021 155 Q CA -0.617 54.947 55.803 -0.399 0.000 0.867 155 Q CB 0.681 28.923 28.738 -0.827 0.000 1.210 155 Q HN 0.641 nan 8.270 nan 0.000 0.487 156 N N 1.069 119.687 118.700 -0.136 0.000 2.357 156 N HA -0.013 4.728 4.740 0.001 0.000 0.257 156 N C 1.005 176.476 175.510 -0.065 0.000 1.250 156 N CA 1.893 54.901 53.050 -0.071 0.000 0.862 156 N CB 0.451 38.893 38.487 -0.074 0.000 1.066 156 N HN 0.820 nan 8.380 nan 0.000 0.468 157 G N 1.962 110.743 108.800 -0.032 0.000 2.189 157 G HA2 -0.292 3.669 3.960 0.001 0.000 0.267 157 G HA3 -0.292 3.669 3.960 0.001 0.000 0.267 157 G C 0.068 174.945 174.900 -0.039 0.000 0.975 157 G CA 0.410 45.490 45.100 -0.032 0.000 0.644 157 G HN 0.614 nan 8.290 nan 0.000 0.537 158 K N 0.823 121.197 120.400 -0.042 0.000 2.138 158 K HA 0.355 4.675 4.320 0.001 0.000 0.263 158 K C 0.201 176.818 176.600 0.028 0.000 0.965 158 K CA -0.596 55.681 56.287 -0.016 0.000 0.868 158 K CB 1.029 33.475 32.500 -0.090 0.000 1.083 158 K HN 0.383 nan 8.250 nan 0.000 0.443 159 E N 1.293 121.496 120.200 0.006 0.000 2.324 159 E HA 0.141 4.491 4.350 0.001 0.000 0.271 159 E C -0.685 175.864 176.600 -0.086 0.000 1.028 159 E CA -0.240 56.116 56.400 -0.073 0.000 0.890 159 E CB 0.986 30.665 29.700 -0.034 0.000 1.004 159 E HN 0.455 nan 8.360 nan 0.000 0.431 160 A N 4.326 126.910 122.820 -0.394 0.000 2.340 160 A HA 0.417 4.738 4.320 0.001 0.000 0.331 160 A C -0.540 176.849 177.584 -0.325 0.000 1.140 160 A CA -0.781 50.938 52.037 -0.530 0.000 0.801 160 A CB 0.820 19.243 19.000 -0.962 0.000 1.234 160 A HN 0.721 nan 8.150 nan 0.000 0.469 161 N N 0.236 118.790 118.700 -0.244 0.000 2.417 161 N HA 0.493 5.234 4.740 0.001 0.000 0.274 161 N C -0.878 174.473 175.510 -0.264 0.000 0.987 161 N CA -0.520 52.418 53.050 -0.187 0.000 0.912 161 N CB 2.305 40.714 38.487 -0.129 0.000 1.177 161 N HN 0.576 nan 8.380 nan 0.000 0.490 162 V N 1.337 120.979 119.914 -0.454 0.000 2.864 162 V HA 0.691 4.811 4.120 0.001 0.000 0.314 162 V C -0.857 174.911 176.094 -0.544 0.000 1.073 162 V CA -0.439 61.553 62.300 -0.513 0.000 0.956 162 V CB 1.873 33.344 31.823 -0.587 0.000 1.023 162 V HN 0.265 nan 8.190 nan 0.000 0.435 163 V N 6.247 125.971 119.914 -0.316 0.000 2.540 163 V HA 0.593 4.713 4.120 0.001 0.000 0.302 163 V C -0.267 175.726 176.094 -0.168 0.000 1.035 163 V CA -0.381 61.783 62.300 -0.228 0.000 0.873 163 V CB 1.552 33.288 31.823 -0.145 0.000 0.992 163 V HN 0.827 nan 8.190 nan 0.000 0.428 164 I N 3.725 124.208 120.570 -0.145 0.000 2.447 164 I HA 0.782 4.953 4.170 0.001 0.000 0.287 164 I C -0.059 176.008 176.117 -0.083 0.000 1.023 164 I CA -0.520 60.735 61.300 -0.074 0.000 1.083 164 I CB 1.988 39.956 38.000 -0.054 0.000 1.245 164 I HN 0.720 nan 8.210 nan 0.000 0.434 165 A N 6.216 128.964 122.820 -0.120 0.000 2.386 165 A HA 0.806 5.127 4.320 0.001 0.000 0.311 165 A C -1.622 175.779 177.584 -0.305 0.000 1.068 165 A CA -0.407 51.501 52.037 -0.214 0.000 0.743 165 A CB 1.529 20.436 19.000 -0.154 0.000 1.258 165 A HN 0.575 nan 8.150 nan 0.000 0.429 166 F N 2.735 122.260 119.950 -0.708 0.000 2.518 166 F HA 0.543 5.071 4.527 0.001 0.000 0.323 166 F C -0.519 175.072 175.800 -0.348 0.000 1.129 166 F CA -0.773 56.871 58.000 -0.594 0.000 0.920 166 F CB 1.741 40.183 39.000 -0.930 0.000 1.160 166 F HN 0.528 nan 8.300 nan 0.000 0.440 167 N N 4.671 122.776 118.700 -0.992 0.000 2.501 167 N HA 0.354 5.095 4.740 0.001 0.000 0.245 167 N C 0.402 175.367 175.510 -0.909 0.000 0.974 167 N CA 0.342 52.979 53.050 -0.688 0.000 0.941 167 N CB 1.761 39.989 38.487 -0.432 0.000 1.122 167 N HN 0.848 nan 8.380 nan 0.000 0.507 168 A N 3.896 126.460 122.820 -0.427 0.000 1.933 168 A HA -0.049 4.272 4.320 0.001 0.000 0.218 168 A C 2.062 179.579 177.584 -0.112 0.000 1.175 168 A CA 1.780 53.765 52.037 -0.086 0.000 0.628 168 A CB -0.695 18.392 19.000 0.145 0.000 0.814 168 A HN 0.716 nan 8.150 nan 0.000 0.444 169 A N -0.351 122.395 122.820 -0.123 0.000 1.908 169 A HA -0.128 4.193 4.320 0.001 0.000 0.218 169 A C 2.274 179.792 177.584 -0.111 0.000 1.181 169 A CA 2.557 54.541 52.037 -0.088 0.000 0.627 169 A CB -1.090 17.862 19.000 -0.079 0.000 0.818 169 A HN 0.792 nan 8.150 nan 0.000 0.445 170 T N -4.515 109.930 114.554 -0.181 0.000 3.040 170 T HA 0.186 4.537 4.350 0.001 0.000 0.250 170 T C 0.502 175.101 174.700 -0.168 0.000 1.058 170 T CA 0.422 62.431 62.100 -0.153 0.000 0.988 170 T CB -0.550 68.228 68.868 -0.151 0.000 0.993 170 T HN 0.602 nan 8.240 nan 0.000 0.519 171 N N 0.641 119.173 118.700 -0.280 0.000 2.725 171 N HA -0.127 4.614 4.740 0.001 0.000 0.249 171 N C -0.874 174.499 175.510 -0.230 0.000 1.103 171 N CA -0.002 52.904 53.050 -0.239 0.000 0.707 171 N CB -1.114 37.424 38.487 0.086 0.000 1.043 171 N HN 0.345 nan 8.380 nan 0.000 0.553 172 V N 1.412 121.074 119.914 -0.420 0.000 2.439 172 V HA 0.325 4.446 4.120 0.001 0.000 0.282 172 V C 0.625 176.588 176.094 -0.217 0.000 1.039 172 V CA -0.399 61.773 62.300 -0.213 0.000 0.913 172 V CB 2.069 33.788 31.823 -0.173 0.000 0.983 172 V HN 0.156 nan 8.190 nan 0.000 0.460 173 L N 4.729 125.974 121.223 0.037 0.000 2.264 173 L HA 0.512 4.852 4.340 0.001 0.000 0.289 173 L C -0.096 176.787 176.870 0.022 0.000 1.044 173 L CA 0.132 55.041 54.840 0.116 0.000 0.807 173 L CB 1.631 43.824 42.059 0.223 0.000 1.192 173 L HN 0.758 nan 8.230 nan 0.000 0.425 174 T N 3.655 118.195 114.554 -0.022 0.000 2.823 174 T HA 0.555 4.906 4.350 0.001 0.000 0.279 174 T C -0.387 174.302 174.700 -0.018 0.000 0.998 174 T CA -0.426 61.656 62.100 -0.030 0.000 0.994 174 T CB 2.226 71.056 68.868 -0.062 0.000 0.960 174 T HN 0.265 nan 8.240 nan 0.000 0.448 175 V N 2.552 122.461 119.914 -0.010 0.000 2.588 175 V HA 0.652 4.773 4.120 0.001 0.000 0.304 175 V C -0.433 175.654 176.094 -0.012 0.000 1.042 175 V CA -0.789 61.510 62.300 -0.002 0.000 0.877 175 V CB 2.069 33.892 31.823 -0.002 0.000 0.996 175 V HN 0.999 nan 8.190 nan 0.000 0.425 176 S N 5.671 121.354 115.700 -0.029 0.000 2.594 176 S HA 0.627 5.098 4.470 0.001 0.000 0.296 176 S C -1.079 173.489 174.600 -0.054 0.000 1.124 176 S CA -0.491 57.688 58.200 -0.035 0.000 1.011 176 S CB 1.793 64.962 63.200 -0.051 0.000 1.016 176 S HN 0.588 nan 8.310 nan 0.000 0.485 177 L N 3.912 125.110 121.223 -0.042 0.000 2.305 177 L HA 0.747 5.088 4.340 0.001 0.000 0.284 177 L C -0.556 176.247 176.870 -0.110 0.000 1.013 177 L CA 0.082 54.857 54.840 -0.109 0.000 0.819 177 L CB 1.169 43.148 42.059 -0.132 0.000 1.227 177 L HN 0.832 nan 8.230 nan 0.000 0.417 178 T N 3.836 118.295 114.554 -0.158 0.000 2.881 178 T HA 0.490 4.841 4.350 0.001 0.000 0.290 178 T C -1.193 173.426 174.700 -0.136 0.000 1.000 178 T CA -0.288 61.760 62.100 -0.087 0.000 0.978 178 T CB 0.793 69.641 68.868 -0.034 0.000 0.997 178 T HN 0.365 nan 8.240 nan 0.000 0.443 179 Y N 4.405 124.723 120.300 0.031 0.000 2.313 179 Y HA 0.496 5.047 4.550 0.001 0.000 0.332 179 Y C -1.451 174.448 175.900 -0.002 0.000 1.071 179 Y CA -1.649 56.456 58.100 0.008 0.000 1.169 179 Y CB 0.626 39.106 38.460 0.033 0.000 1.192 179 Y HN 0.634 nan 8.280 nan 0.000 0.487 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.145 63.100 0.075 0.000 0.800 180 P CB 0.000 31.727 31.700 0.046 0.000 0.726