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 1yeg_1_H DATA FIRST_RESID 1 DATA SEQUENCE EMQLQQSGAE LLRPGTSVKL ScKTSGYIFT SYWIHWVKQR SGQGLEWIAR DATA SEQUENCE IPGTGSTYYN EKFKGKATLT ADKSSSTAYM QLKSEDSAVY FcTRWGFIPM DATA SEQUENCE DYWGQGTLVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK IEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.527 176.600 -0.122 0.000 1.382 1 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 1 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 2 M N 2.840 122.264 119.600 -0.293 0.000 2.162 2 M HA 0.324 4.804 4.480 -0.000 0.000 0.356 2 M C -0.991 175.099 176.300 -0.350 0.000 1.303 2 M CA 0.365 55.407 55.300 -0.430 0.000 1.116 2 M CB 0.306 32.275 32.600 -1.051 0.000 1.632 2 M HN 0.640 nan 8.290 nan 0.000 0.469 3 Q N 4.159 123.886 119.800 -0.123 0.000 2.331 3 Q HA 0.602 4.942 4.340 -0.000 0.000 0.272 3 Q C -1.755 174.262 176.000 0.029 0.000 1.062 3 Q CA -0.817 54.968 55.803 -0.029 0.000 0.806 3 Q CB 2.920 31.651 28.738 -0.012 0.000 1.312 3 Q HN 0.608 nan 8.270 nan 0.000 0.431 4 L N 2.577 123.836 121.223 0.059 0.000 2.343 4 L HA 0.387 4.727 4.340 -0.000 0.000 0.278 4 L C -1.052 175.850 176.870 0.054 0.000 0.996 4 L CA -0.267 54.609 54.840 0.060 0.000 0.831 4 L CB 1.799 43.903 42.059 0.075 0.000 1.232 4 L HN 0.515 nan 8.230 nan 0.000 0.413 5 Q N 2.875 122.690 119.800 0.024 0.000 2.348 5 Q HA 0.563 4.903 4.340 -0.000 0.000 0.265 5 Q C -0.948 175.067 176.000 0.026 0.000 0.998 5 Q CA -0.381 55.439 55.803 0.028 0.000 0.831 5 Q CB 2.067 30.811 28.738 0.010 0.000 1.251 5 Q HN 0.459 nan 8.270 nan 0.000 0.456 6 Q N 0.659 120.489 119.800 0.049 0.000 2.205 6 Q HA 0.509 4.849 4.340 -0.000 0.000 0.249 6 Q C -0.179 175.857 176.000 0.061 0.000 0.948 6 Q CA -0.722 55.120 55.803 0.066 0.000 0.895 6 Q CB 1.434 30.226 28.738 0.091 0.000 1.249 6 Q HN 0.746 nan 8.270 nan 0.000 0.458 7 S N -0.114 115.632 115.700 0.077 0.000 2.596 7 S HA 0.360 4.830 4.470 -0.000 0.000 0.260 7 S C 0.524 175.152 174.600 0.047 0.000 1.336 7 S CA -0.594 57.642 58.200 0.060 0.000 0.993 7 S CB 0.463 63.707 63.200 0.074 0.000 0.923 7 S HN 0.710 nan 8.310 nan 0.000 0.567 8 G N -0.331 108.486 108.800 0.028 0.000 2.651 8 G HA2 0.502 4.462 3.960 -0.000 0.000 0.260 8 G HA3 0.502 4.462 3.960 -0.000 0.000 0.260 8 G C 0.208 175.115 174.900 0.012 0.000 1.216 8 G CA -0.525 44.583 45.100 0.012 0.000 0.913 8 G HN 1.203 nan 8.290 nan 0.000 0.535 9 A N -0.068 122.750 122.820 -0.003 0.000 2.520 9 A HA 0.437 4.757 4.320 -0.000 0.000 0.235 9 A C 0.359 177.939 177.584 -0.005 0.000 1.065 9 A CA 0.333 52.368 52.037 -0.005 0.000 0.764 9 A CB 0.181 19.165 19.000 -0.027 0.000 1.002 9 A HN 0.551 nan 8.150 nan 0.000 0.502 10 E N 0.883 121.089 120.200 0.009 0.000 2.266 10 E HA 0.420 4.770 4.350 -0.000 0.000 0.268 10 E C -1.386 175.224 176.600 0.017 0.000 0.879 10 E CA -0.567 55.839 56.400 0.010 0.000 0.762 10 E CB 2.251 31.961 29.700 0.017 0.000 1.199 10 E HN 0.589 nan 8.360 nan 0.000 0.422 11 L N 4.342 125.575 121.223 0.018 0.000 2.319 11 L HA 0.377 4.717 4.340 -0.000 0.000 0.281 11 L C -1.597 175.309 176.870 0.060 0.000 1.005 11 L CA -0.724 54.142 54.840 0.045 0.000 0.828 11 L CB 0.593 42.677 42.059 0.041 0.000 1.227 11 L HN 0.257 nan 8.230 nan 0.000 0.415 12 L N 4.717 125.983 121.223 0.072 0.000 2.354 12 L HA 0.615 4.955 4.340 -0.000 0.000 0.269 12 L C -0.025 176.888 176.870 0.071 0.000 1.005 12 L CA -0.782 54.093 54.840 0.058 0.000 0.819 12 L CB 1.680 43.764 42.059 0.041 0.000 1.311 12 L HN 0.580 nan 8.230 nan 0.000 0.423 13 R N 1.624 122.157 120.500 0.055 0.000 2.441 13 R HA 0.393 4.733 4.340 -0.000 0.000 0.284 13 R C -2.265 174.060 176.300 0.041 0.000 1.070 13 R CA -2.397 53.735 56.100 0.052 0.000 1.047 13 R CB -0.002 30.323 30.300 0.040 0.000 1.016 13 R HN 0.268 nan 8.270 nan 0.000 0.477 14 P HA -0.007 nan 4.420 nan 0.000 0.262 14 P C 0.674 177.987 177.300 0.022 0.000 1.182 14 P CA 1.113 64.233 63.100 0.033 0.000 0.761 14 P CB 0.436 32.154 31.700 0.029 0.000 0.795 15 G N 1.398 110.209 108.800 0.018 0.000 2.199 15 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 15 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 15 G C 0.514 175.416 174.900 0.004 0.000 0.982 15 G CA 0.495 45.601 45.100 0.009 0.000 0.632 15 G HN 0.785 nan 8.290 nan 0.000 0.529 16 T N -2.118 112.440 114.554 0.007 0.000 2.891 16 T HA 0.743 5.092 4.350 -0.000 0.000 0.294 16 T C 0.357 175.051 174.700 -0.009 0.000 1.065 16 T CA 0.556 62.655 62.100 -0.001 0.000 0.936 16 T CB 1.909 70.780 68.868 0.004 0.000 1.415 16 T HN 1.310 nan 8.240 nan 0.000 0.572 17 S N -0.931 114.758 115.700 -0.018 0.000 2.599 17 S HA 0.723 5.193 4.470 -0.000 0.000 0.287 17 S C -1.138 173.438 174.600 -0.040 0.000 1.105 17 S CA -0.577 57.602 58.200 -0.034 0.000 0.899 17 S CB 1.155 64.331 63.200 -0.041 0.000 1.100 17 S HN 1.221 nan 8.310 nan 0.000 0.482 18 V N 1.043 120.919 119.914 -0.062 0.000 3.007 18 V HA 0.714 4.834 4.120 -0.000 0.000 0.311 18 V C -0.918 175.121 176.094 -0.092 0.000 1.120 18 V CA -1.054 61.206 62.300 -0.066 0.000 0.980 18 V CB 1.636 33.416 31.823 -0.072 0.000 1.033 18 V HN 0.944 nan 8.190 nan 0.000 0.429 19 K N 2.778 123.139 120.400 -0.065 0.000 2.450 19 K HA 0.708 5.028 4.320 -0.000 0.000 0.257 19 K C -1.326 175.275 176.600 0.003 0.000 0.953 19 K CA -0.617 55.637 56.287 -0.056 0.000 0.844 19 K CB 1.380 33.848 32.500 -0.052 0.000 1.103 19 K HN 0.804 nan 8.250 nan 0.000 0.429 20 L N 3.091 124.293 121.223 -0.035 0.000 2.325 20 L HA 0.438 4.778 4.340 -0.000 0.000 0.279 20 L C 0.106 177.095 176.870 0.199 0.000 1.054 20 L CA -0.727 54.142 54.840 0.048 0.000 0.804 20 L CB 1.677 43.720 42.059 -0.026 0.000 1.200 20 L HN 0.726 nan 8.230 nan 0.000 0.436 21 S N 0.589 116.427 115.700 0.229 0.000 2.568 21 S HA 0.567 5.037 4.470 -0.000 0.000 0.302 21 S C -0.745 173.948 174.600 0.155 0.000 1.082 21 S CA -0.823 57.456 58.200 0.131 0.000 1.009 21 S CB 1.970 65.186 63.200 0.028 0.000 1.069 21 S HN 0.717 nan 8.310 nan 0.000 0.500 22 c N 3.232 121.859 118.600 0.046 0.000 2.654 22 c HA 0.565 5.134 4.570 -0.000 0.000 0.315 22 c C -0.370 173.670 174.090 -0.084 0.000 1.054 22 c CA -0.583 55.750 56.329 0.008 0.000 1.419 22 c CB -0.646 41.836 42.510 -0.047 0.000 1.889 22 c HN 1.056 nan 8.230 nan 0.000 0.447 23 K N 3.930 124.272 120.400 -0.097 0.000 2.234 23 K HA 0.573 4.893 4.320 -0.000 0.000 0.282 23 K C 0.430 176.966 176.600 -0.107 0.000 1.039 23 K CA 0.223 56.419 56.287 -0.151 0.000 0.928 23 K CB 0.990 33.416 32.500 -0.123 0.000 1.039 23 K HN 0.840 nan 8.250 nan 0.000 0.470 24 T N -0.280 114.173 114.554 -0.168 0.000 2.940 24 T HA 0.679 5.029 4.350 -0.000 0.000 0.288 24 T C -0.523 174.095 174.700 -0.137 0.000 1.045 24 T CA -0.706 61.352 62.100 -0.070 0.000 1.018 24 T CB 1.578 70.489 68.868 0.072 0.000 1.151 24 T HN 0.627 nan 8.240 nan 0.000 0.529 25 S N -1.277 114.385 115.700 -0.062 0.000 2.587 25 S HA 0.674 5.144 4.470 -0.000 0.000 0.269 25 S C 0.650 175.243 174.600 -0.012 0.000 1.154 25 S CA -0.156 57.992 58.200 -0.087 0.000 0.824 25 S CB 0.856 64.012 63.200 -0.072 0.000 1.118 25 S HN 2.462 nan 8.310 nan 0.000 0.462 26 G N -0.088 108.695 108.800 -0.028 0.000 2.176 26 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.253 26 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.253 26 G C -0.260 174.704 174.900 0.106 0.000 0.979 26 G CA 1.088 46.195 45.100 0.012 0.000 0.641 26 G HN 2.223 nan 8.290 nan 0.000 0.530 27 Y N -2.039 118.232 120.300 -0.048 0.000 2.689 27 Y HA 0.715 5.265 4.550 -0.000 0.000 0.333 27 Y C -0.391 175.565 175.900 0.094 0.000 1.208 27 Y CA -2.421 55.678 58.100 -0.002 0.000 1.055 27 Y CB 0.572 38.978 38.460 -0.090 0.000 1.304 27 Y HN 0.117 nan 8.280 nan 0.000 0.455 28 I N 3.907 124.564 120.570 0.144 0.000 2.372 28 I HA 0.030 4.200 4.170 -0.000 0.000 0.298 28 I C 0.879 177.005 176.117 0.015 0.000 1.137 28 I CA 0.197 61.538 61.300 0.069 0.000 1.314 28 I CB -0.108 37.985 38.000 0.156 0.000 1.444 28 I HN 0.742 nan 8.210 nan 0.000 0.541 29 F N 5.224 124.925 119.950 -0.415 0.000 2.085 29 F HA -0.352 4.175 4.527 -0.000 0.000 0.299 29 F C 2.616 178.398 175.800 -0.031 0.000 1.096 29 F CA 2.484 60.274 58.000 -0.349 0.000 1.227 29 F CB -0.355 38.475 39.000 -0.283 0.000 0.983 29 F HN 0.567 nan 8.300 nan 0.000 0.482 30 T N -3.425 111.063 114.554 -0.111 0.000 3.113 30 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 30 T C 1.701 176.288 174.700 -0.188 0.000 1.143 30 T CA 1.037 63.009 62.100 -0.213 0.000 1.090 30 T CB -0.494 68.316 68.868 -0.097 0.000 0.922 30 T HN 0.226 nan 8.240 nan 0.000 0.521 31 S N 0.050 115.697 115.700 -0.089 0.000 2.556 31 S HA 0.337 4.807 4.470 -0.000 0.000 0.216 31 S C -0.685 173.656 174.600 -0.431 0.000 0.970 31 S CA -0.547 57.506 58.200 -0.244 0.000 0.912 31 S CB -0.123 62.912 63.200 -0.276 0.000 0.790 31 S HN 0.627 nan 8.310 nan 0.000 0.504 32 Y N -0.998 119.305 120.300 0.005 0.000 2.524 32 Y HA 0.448 4.998 4.550 -0.000 0.000 0.347 32 Y C -0.765 175.160 175.900 0.041 0.000 1.005 32 Y CA -1.810 56.342 58.100 0.086 0.000 1.025 32 Y CB 0.748 39.304 38.460 0.160 0.000 1.275 32 Y HN 0.105 nan 8.280 nan 0.000 0.460 33 W N 3.376 124.835 121.300 0.266 0.000 2.190 33 W HA 0.512 5.172 4.660 -0.000 0.000 0.330 33 W C -0.487 176.211 176.519 0.298 0.000 1.299 33 W CA -0.002 57.480 57.345 0.229 0.000 1.215 33 W CB 0.406 30.035 29.460 0.281 0.000 1.147 33 W HN 0.191 nan 8.180 nan 0.000 0.563 34 I N 3.816 124.641 120.570 0.426 0.000 2.378 34 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 34 I C 0.159 176.476 176.117 0.332 0.000 0.992 34 I CA -0.811 60.676 61.300 0.312 0.000 1.154 34 I CB 0.981 39.090 38.000 0.182 0.000 1.315 34 I HN 0.371 nan 8.210 nan 0.000 0.448 35 H N 4.103 123.206 119.070 0.056 0.000 2.616 35 H HA 0.347 4.903 4.556 -0.000 0.000 0.353 35 H C -1.505 173.733 175.328 -0.150 0.000 1.170 35 H CA -0.674 55.416 56.048 0.070 0.000 1.212 35 H CB 2.170 32.011 29.762 0.130 0.000 1.653 35 H HN 0.460 nan 8.280 nan 0.000 0.537 36 W N 1.096 122.355 121.300 -0.068 0.000 2.702 36 W HA 0.471 5.132 4.660 0.000 0.000 0.331 36 W C -0.954 175.476 176.519 -0.148 0.000 1.049 36 W CA -0.409 56.897 57.345 -0.066 0.000 1.230 36 W CB 1.679 31.081 29.460 -0.097 0.000 1.408 36 W HN 0.161 nan 8.180 nan 0.000 0.492 37 V N 2.931 123.007 119.914 0.270 0.000 2.823 37 V HA 0.508 4.628 4.120 -0.000 0.000 0.312 37 V C -0.578 175.683 176.094 0.279 0.000 1.072 37 V CA -1.531 60.914 62.300 0.242 0.000 0.937 37 V CB 2.054 34.102 31.823 0.376 0.000 1.013 37 V HN 0.409 nan 8.190 nan 0.000 0.430 38 K N 2.852 123.330 120.400 0.129 0.000 2.270 38 K HA 0.645 4.965 4.320 -0.000 0.000 0.255 38 K C -1.056 175.558 176.600 0.024 0.000 0.936 38 K CA -0.598 55.653 56.287 -0.061 0.000 0.809 38 K CB 1.940 34.364 32.500 -0.126 0.000 1.131 38 K HN 0.774 nan 8.250 nan 0.000 0.427 39 Q N 4.056 123.826 119.800 -0.050 0.000 2.309 39 Q HA 0.320 4.660 4.340 -0.000 0.000 0.270 39 Q C -1.411 174.574 176.000 -0.026 0.000 1.023 39 Q CA -0.713 55.119 55.803 0.048 0.000 0.758 39 Q CB 1.502 30.366 28.738 0.210 0.000 1.247 39 Q HN 0.529 nan 8.270 nan 0.000 0.455 40 R N 1.433 121.939 120.500 0.011 0.000 2.589 40 R HA 0.326 4.666 4.340 -0.000 0.000 0.293 40 R C -0.288 176.033 176.300 0.035 0.000 0.963 40 R CA 0.040 56.148 56.100 0.014 0.000 0.905 40 R CB 1.604 31.922 30.300 0.030 0.000 1.144 40 R HN 0.981 nan 8.270 nan 0.000 0.459 41 S N 0.705 116.428 115.700 0.037 0.000 3.317 41 S HA -0.253 4.217 4.470 -0.000 0.000 0.358 41 S C 0.767 175.393 174.600 0.043 0.000 0.945 41 S CA 0.338 58.564 58.200 0.043 0.000 1.279 41 S CB -2.090 61.137 63.200 0.044 0.000 0.905 41 S HN 1.306 nan 8.310 nan 0.000 0.507 42 G N 1.772 110.599 108.800 0.046 0.000 2.514 42 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.265 42 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.265 42 G C -0.111 174.815 174.900 0.043 0.000 1.150 42 G CA 0.155 45.281 45.100 0.044 0.000 0.959 42 G HN 1.747 nan 8.290 nan 0.000 0.556 43 Q N 0.995 120.814 119.800 0.031 0.000 2.282 43 Q HA 0.437 4.777 4.340 -0.000 0.000 0.276 43 Q C 0.457 176.479 176.000 0.036 0.000 1.198 43 Q CA 0.448 56.267 55.803 0.026 0.000 0.943 43 Q CB -0.074 28.673 28.738 0.016 0.000 1.275 43 Q HN 2.190 nan 8.270 nan 0.000 0.424 44 G N 4.015 112.843 108.800 0.046 0.000 3.716 44 G HA2 0.242 4.202 3.960 -0.000 0.000 0.243 44 G HA3 0.242 4.202 3.960 -0.000 0.000 0.243 44 G C -0.761 174.185 174.900 0.077 0.000 3.921 44 G CA -0.819 44.315 45.100 0.057 0.000 0.492 44 G HN 0.497 nan 8.290 nan 0.000 0.256 45 L N 0.638 121.911 121.223 0.084 0.000 2.357 45 L HA 0.730 5.070 4.340 -0.000 0.000 0.273 45 L C 0.310 177.266 176.870 0.143 0.000 1.080 45 L CA -0.561 54.348 54.840 0.115 0.000 0.803 45 L CB 1.696 43.817 42.059 0.104 0.000 1.174 45 L HN 0.300 nan 8.230 nan 0.000 0.443 46 E N 1.092 121.398 120.200 0.176 0.000 2.308 46 E HA 0.166 4.516 4.350 -0.000 0.000 0.275 46 E C -1.847 174.891 176.600 0.230 0.000 0.890 46 E CA -0.740 55.799 56.400 0.232 0.000 0.754 46 E CB 2.534 32.411 29.700 0.296 0.000 1.207 46 E HN 0.437 nan 8.360 nan 0.000 0.426 47 W N 4.994 126.350 121.300 0.094 0.000 2.322 47 W HA 0.327 4.987 4.660 -0.000 0.000 0.307 47 W C -0.164 176.376 176.519 0.034 0.000 1.220 47 W CA -0.135 57.238 57.345 0.047 0.000 1.210 47 W CB 0.416 29.879 29.460 0.006 0.000 1.223 47 W HN 0.625 nan 8.180 nan 0.000 0.511 48 I N 4.270 124.354 120.570 -0.809 0.000 2.522 48 I HA 0.341 4.511 4.170 -0.000 0.000 0.240 48 I C 1.095 176.590 176.117 -1.038 0.000 1.078 48 I CA 0.621 61.382 61.300 -0.899 0.000 1.422 48 I CB -0.427 37.112 38.000 -0.768 0.000 1.188 48 I HN 0.485 nan 8.210 nan 0.000 0.442 49 A N 0.507 122.552 122.820 -1.291 0.000 2.515 49 A HA 0.733 5.053 4.320 -0.000 0.000 0.292 49 A C -1.333 175.927 177.584 -0.541 0.000 1.065 49 A CA -0.712 50.713 52.037 -1.020 0.000 0.641 49 A CB 1.186 19.786 19.000 -0.667 0.000 1.306 49 A HN 0.279 nan 8.150 nan 0.000 0.441 50 R N 0.307 120.704 120.500 -0.172 0.000 2.698 50 R HA 0.883 5.223 4.340 -0.000 0.000 0.275 50 R C -0.957 175.523 176.300 0.300 0.000 1.001 50 R CA -0.557 55.571 56.100 0.048 0.000 0.896 50 R CB 1.641 31.803 30.300 -0.231 0.000 1.218 50 R HN 1.052 nan 8.270 nan 0.000 0.462 51 I N 0.747 121.540 120.570 0.373 0.000 4.020 51 I HA 0.589 4.759 4.170 -0.000 0.000 0.256 51 I C -2.386 173.665 176.117 -0.109 0.000 1.058 51 I CA -2.070 59.350 61.300 0.201 0.000 1.397 51 I CB 2.822 40.882 38.000 0.099 0.000 1.298 51 I HN 0.538 nan 8.210 nan 0.000 0.416 52 P HA 0.267 nan 4.420 nan 0.000 0.474 52 P C 0.685 177.823 177.300 -0.270 0.000 1.161 52 P CA 0.361 63.225 63.100 -0.393 0.000 1.921 52 P CB 1.055 32.216 31.700 -0.898 0.000 1.367 53 G N 0.473 109.096 108.800 -0.294 0.000 2.408 53 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 53 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 53 G C 1.319 176.136 174.900 -0.138 0.000 1.150 53 G CA 2.059 47.046 45.100 -0.188 0.000 0.776 53 G HN 0.388 nan 8.290 nan 0.000 0.542 54 T N -4.551 109.901 114.554 -0.169 0.000 2.978 54 T HA 0.411 4.761 4.350 -0.000 0.000 0.248 54 T C 1.849 176.497 174.700 -0.086 0.000 1.018 54 T CA 0.976 63.011 62.100 -0.109 0.000 1.026 54 T CB 0.496 69.303 68.868 -0.101 0.000 1.032 54 T HN 1.385 nan 8.240 nan 0.000 0.485 55 G N 1.253 109.982 108.800 -0.118 0.000 2.176 55 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 55 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 55 G C 0.202 175.070 174.900 -0.054 0.000 0.986 55 G CA 0.277 45.339 45.100 -0.064 0.000 0.643 55 G HN 0.979 nan 8.290 nan 0.000 0.522 56 S N 1.135 116.785 115.700 -0.084 0.000 2.537 56 S HA 0.540 5.010 4.470 -0.000 0.000 0.286 56 S C 0.678 175.318 174.600 0.067 0.000 1.299 56 S CA 1.389 59.580 58.200 -0.014 0.000 1.067 56 S CB 0.402 63.638 63.200 0.060 0.000 0.864 56 S HN 1.617 nan 8.310 nan 0.000 0.494 57 T N 2.845 117.412 114.554 0.021 0.000 2.906 57 T HA 0.660 5.010 4.350 -0.000 0.000 0.295 57 T C -1.494 173.101 174.700 -0.174 0.000 1.061 57 T CA -0.688 61.427 62.100 0.026 0.000 1.000 57 T CB 1.007 69.802 68.868 -0.122 0.000 1.103 57 T HN 0.523 nan 8.240 nan 0.000 0.486 58 Y N 0.363 120.639 120.300 -0.041 0.000 2.373 58 Y HA 0.617 5.167 4.550 -0.000 0.000 0.336 58 Y C -1.006 174.837 175.900 -0.095 0.000 0.979 58 Y CA -1.084 57.049 58.100 0.055 0.000 1.080 58 Y CB 1.836 40.374 38.460 0.131 0.000 1.190 58 Y HN 0.699 nan 8.280 nan 0.000 0.446 59 Y N 1.098 121.555 120.300 0.262 0.000 2.509 59 Y HA 0.317 4.867 4.550 0.000 0.000 0.341 59 Y C 0.198 176.262 175.900 0.274 0.000 1.038 59 Y CA -1.312 56.886 58.100 0.164 0.000 1.089 59 Y CB 1.277 39.799 38.460 0.104 0.000 1.241 59 Y HN 0.538 nan 8.280 nan 0.000 0.468 60 N N 1.772 120.730 118.700 0.430 0.000 2.497 60 N HA -0.042 4.698 4.740 -0.000 0.000 0.271 60 N C 0.945 176.680 175.510 0.375 0.000 1.142 60 N CA 0.231 53.574 53.050 0.489 0.000 0.965 60 N CB 1.226 40.054 38.487 0.568 0.000 1.077 60 N HN 0.839 nan 8.380 nan 0.000 0.462 61 E N 3.812 124.168 120.200 0.260 0.000 2.086 61 E HA -0.239 4.111 4.350 -0.000 0.000 0.200 61 E C 1.016 177.659 176.600 0.071 0.000 1.012 61 E CA 1.886 58.375 56.400 0.149 0.000 0.812 61 E CB 0.072 29.833 29.700 0.102 0.000 0.743 61 E HN 0.664 nan 8.360 nan 0.000 0.453 62 K N -1.053 119.355 120.400 0.013 0.000 2.160 62 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 62 K C 1.391 177.763 176.600 -0.379 0.000 1.047 62 K CA 1.437 57.581 56.287 -0.238 0.000 0.930 62 K CB -0.255 31.966 32.500 -0.465 0.000 0.720 62 K HN 0.246 nan 8.250 nan 0.000 0.450 63 F N 0.989 120.977 119.950 0.063 0.000 2.695 63 F HA 0.149 4.676 4.527 0.000 0.000 0.303 63 F C 0.250 176.025 175.800 -0.041 0.000 1.091 63 F CA -0.302 57.720 58.000 0.036 0.000 1.300 63 F CB 0.202 39.245 39.000 0.071 0.000 1.071 63 F HN -0.323 nan 8.300 nan 0.000 0.578 64 K N 0.599 121.027 120.400 0.046 0.000 2.416 64 K HA 0.322 4.642 4.320 -0.000 0.000 0.283 64 K C 1.196 177.727 176.600 -0.114 0.000 1.037 64 K CA 0.865 57.075 56.287 -0.127 0.000 0.995 64 K CB 0.323 32.774 32.500 -0.082 0.000 0.938 64 K HN 0.365 nan 8.250 nan 0.000 0.475 65 G N 2.815 111.512 108.800 -0.171 0.000 2.241 65 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.244 65 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.244 65 G C 0.972 175.832 174.900 -0.067 0.000 0.998 65 G CA 0.715 45.749 45.100 -0.110 0.000 0.621 65 G HN 0.607 nan 8.290 nan 0.000 0.519 66 K N 0.734 121.120 120.400 -0.024 0.000 2.190 66 K HA 0.697 5.017 4.320 -0.000 0.000 0.202 66 K C 1.232 177.843 176.600 0.018 0.000 1.045 66 K CA 1.498 57.807 56.287 0.036 0.000 0.976 66 K CB 0.116 32.705 32.500 0.147 0.000 0.849 66 K HN 0.965 nan 8.250 nan 0.000 0.468 67 A N 0.253 123.089 122.820 0.027 0.000 2.337 67 A HA 0.613 4.933 4.320 -0.000 0.000 0.329 67 A C -1.101 176.475 177.584 -0.014 0.000 1.146 67 A CA -0.589 51.441 52.037 -0.010 0.000 0.800 67 A CB 1.562 20.578 19.000 0.028 0.000 1.220 67 A HN 0.186 nan 8.150 nan 0.000 0.472 68 T N 3.043 117.586 114.554 -0.018 0.000 2.881 68 T HA 0.500 4.850 4.350 -0.000 0.000 0.291 68 T C -0.591 174.131 174.700 0.037 0.000 0.990 68 T CA -0.202 61.929 62.100 0.052 0.000 0.976 68 T CB 0.545 69.397 68.868 -0.026 0.000 0.970 68 T HN 0.482 nan 8.240 nan 0.000 0.438 69 L N 3.892 125.196 121.223 0.135 0.000 2.309 69 L HA 0.754 5.094 4.340 -0.000 0.000 0.282 69 L C 0.754 177.679 176.870 0.092 0.000 1.036 69 L CA -0.749 54.102 54.840 0.018 0.000 0.806 69 L CB 1.486 43.527 42.059 -0.031 0.000 1.220 69 L HN 0.750 nan 8.230 nan 0.000 0.429 70 T N -0.456 114.182 114.554 0.140 0.000 2.838 70 T HA 0.895 5.245 4.350 -0.000 0.000 0.292 70 T C -0.844 174.038 174.700 0.303 0.000 1.113 70 T CA -0.877 61.332 62.100 0.182 0.000 1.008 70 T CB 2.437 71.386 68.868 0.136 0.000 1.259 70 T HN 0.760 nan 8.240 nan 0.000 0.520 71 A N 0.719 123.719 122.820 0.299 0.000 2.517 71 A HA 0.657 4.977 4.320 -0.000 0.000 0.297 71 A C -1.773 176.028 177.584 0.362 0.000 1.050 71 A CA -0.723 51.548 52.037 0.391 0.000 0.694 71 A CB 1.800 20.996 19.000 0.326 0.000 1.277 71 A HN 0.867 nan 8.150 nan 0.000 0.400 72 D N 1.745 122.367 120.400 0.369 0.000 2.427 72 D HA 0.354 4.994 4.640 -0.000 0.000 0.226 72 D C 0.856 177.269 176.300 0.188 0.000 1.076 72 D CA -0.253 53.895 54.000 0.247 0.000 0.849 72 D CB 0.995 41.944 40.800 0.247 0.000 1.052 72 D HN 0.449 nan 8.370 nan 0.000 0.515 73 K N 1.143 121.680 120.400 0.228 0.000 2.097 73 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 73 K C 1.772 178.412 176.600 0.068 0.000 1.049 73 K CA 1.339 57.762 56.287 0.225 0.000 0.933 73 K CB -0.021 32.581 32.500 0.169 0.000 0.717 73 K HN 0.449 nan 8.250 nan 0.000 0.442 74 S N 0.599 116.322 115.700 0.038 0.000 2.474 74 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 74 S C 1.783 176.354 174.600 -0.048 0.000 0.997 74 S CA 1.284 59.483 58.200 -0.001 0.000 0.949 74 S CB -0.133 63.072 63.200 0.009 0.000 0.766 74 S HN 0.298 nan 8.310 nan 0.000 0.517 75 S N -0.738 114.908 115.700 -0.091 0.000 2.666 75 S HA 0.375 4.845 4.470 -0.000 0.000 0.239 75 S C 0.468 174.863 174.600 -0.343 0.000 1.031 75 S CA 0.144 58.253 58.200 -0.152 0.000 1.015 75 S CB -0.073 63.079 63.200 -0.080 0.000 0.981 75 S HN 0.330 nan 8.310 nan 0.000 0.547 76 S N 1.027 116.381 115.700 -0.577 0.000 3.641 76 S HA -0.123 4.347 4.470 -0.000 0.000 0.346 76 S C -0.092 173.663 174.600 -1.408 0.000 1.074 76 S CA 1.024 58.388 58.200 -1.393 0.000 1.026 76 S CB -2.225 60.488 63.200 -0.812 0.000 0.908 76 S HN 0.786 nan 8.310 nan 0.000 0.479 77 T N 1.549 115.574 114.554 -0.882 0.000 2.792 77 T HA 0.705 5.055 4.350 -0.000 0.000 0.280 77 T C 0.119 174.659 174.700 -0.267 0.000 0.990 77 T CA 0.105 61.885 62.100 -0.533 0.000 0.960 77 T CB 1.802 70.378 68.868 -0.487 0.000 0.939 77 T HN 0.542 nan 8.240 nan 0.000 0.439 78 A N 3.169 125.951 122.820 -0.064 0.000 2.303 78 A HA 0.842 5.162 4.320 -0.000 0.000 0.317 78 A C -1.391 176.217 177.584 0.040 0.000 1.149 78 A CA -0.558 51.617 52.037 0.230 0.000 0.822 78 A CB 0.521 19.799 19.000 0.463 0.000 1.131 78 A HN 0.817 nan 8.150 nan 0.000 0.493 79 Y N -0.167 120.313 120.300 0.300 0.000 2.576 79 Y HA 0.678 5.228 4.550 -0.000 0.000 0.346 79 Y C -0.070 175.719 175.900 -0.185 0.000 1.018 79 Y CA -0.703 57.464 58.100 0.110 0.000 1.050 79 Y CB 2.445 40.924 38.460 0.031 0.000 1.280 79 Y HN 0.695 nan 8.280 nan 0.000 0.474 80 M N 2.995 122.403 119.600 -0.320 0.000 2.165 80 M HA 0.376 4.856 4.480 -0.000 0.000 0.283 80 M C -1.605 174.467 176.300 -0.379 0.000 0.978 80 M CA -0.452 54.460 55.300 -0.646 0.000 0.948 80 M CB 1.712 33.398 32.600 -1.525 0.000 1.599 80 M HN 0.872 nan 8.290 nan 0.000 0.450 81 Q N 4.226 123.882 119.800 -0.241 0.000 2.193 81 Q HA 0.889 5.229 4.340 -0.000 0.000 0.246 81 Q C -1.936 173.953 176.000 -0.186 0.000 0.959 81 Q CA -0.600 55.095 55.803 -0.180 0.000 0.904 81 Q CB 1.714 30.380 28.738 -0.119 0.000 1.238 81 Q HN 0.846 nan 8.270 nan 0.000 0.469 82 L N 1.394 122.625 121.223 0.014 0.000 2.643 82 L HA 0.530 4.870 4.340 -0.000 0.000 0.257 82 L C -1.137 175.757 176.870 0.040 0.000 0.922 82 L CA -0.701 54.158 54.840 0.033 0.000 0.909 82 L CB 2.332 44.412 42.059 0.035 0.000 1.424 82 L HN 0.664 nan 8.230 nan 0.000 0.422 83 K N -0.025 120.407 120.400 0.054 0.000 2.372 83 K HA 0.542 4.862 4.320 -0.000 0.000 0.251 83 K C 0.507 177.148 176.600 0.067 0.000 1.055 83 K CA -0.787 55.530 56.287 0.050 0.000 0.879 83 K CB 1.993 34.516 32.500 0.037 0.000 1.384 83 K HN 0.509 nan 8.250 nan 0.000 0.465 84 S N 1.098 116.833 115.700 0.057 0.000 2.381 84 S HA -0.228 4.242 4.470 -0.000 0.000 0.230 84 S C 1.404 176.051 174.600 0.078 0.000 1.052 84 S CA 1.935 60.173 58.200 0.064 0.000 1.068 84 S CB -0.339 62.889 63.200 0.048 0.000 0.918 84 S HN 0.538 nan 8.310 nan 0.000 0.448 85 E N 1.269 121.513 120.200 0.074 0.000 2.333 85 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 85 E C 1.232 177.913 176.600 0.135 0.000 1.007 85 E CA 0.902 57.355 56.400 0.088 0.000 0.845 85 E CB -0.259 29.483 29.700 0.070 0.000 0.766 85 E HN 0.466 nan 8.360 nan 0.000 0.507 86 D N -0.053 120.440 120.400 0.155 0.000 2.355 86 D HA 0.015 4.655 4.640 -0.000 0.000 0.218 86 D C -0.085 176.370 176.300 0.259 0.000 1.004 86 D CA 0.338 54.482 54.000 0.240 0.000 0.880 86 D CB 0.053 40.971 40.800 0.196 0.000 0.911 86 D HN -0.055 nan 8.370 nan 0.000 0.528 87 S N 0.621 116.422 115.700 0.169 0.000 2.465 87 S HA 0.480 4.950 4.470 -0.000 0.000 0.280 87 S C 0.273 174.934 174.600 0.101 0.000 1.232 87 S CA -0.296 57.994 58.200 0.150 0.000 1.066 87 S CB 0.866 64.138 63.200 0.120 0.000 0.929 87 S HN 0.344 nan 8.310 nan 0.000 0.494 88 A N 3.417 126.283 122.820 0.077 0.000 2.438 88 A HA 0.650 4.970 4.320 -0.000 0.000 0.301 88 A C -1.486 175.993 177.584 -0.175 0.000 1.101 88 A CA -0.692 51.276 52.037 -0.115 0.000 0.621 88 A CB 0.611 19.418 19.000 -0.323 0.000 1.350 88 A HN 0.497 nan 8.150 nan 0.000 0.496 89 V N 0.667 120.402 119.914 -0.298 0.000 2.435 89 V HA 0.553 4.673 4.120 -0.000 0.000 0.290 89 V C -1.315 174.471 176.094 -0.513 0.000 1.030 89 V CA -0.189 61.930 62.300 -0.302 0.000 0.881 89 V CB 0.942 32.577 31.823 -0.312 0.000 0.983 89 V HN 0.658 nan 8.190 nan 0.000 0.445 90 Y N 4.030 124.208 120.300 -0.204 0.000 2.352 90 Y HA 0.682 5.232 4.550 -0.000 0.000 0.339 90 Y C -0.366 175.457 175.900 -0.129 0.000 0.992 90 Y CA -0.683 57.397 58.100 -0.033 0.000 1.100 90 Y CB 1.602 40.148 38.460 0.143 0.000 1.192 90 Y HN 0.490 nan 8.280 nan 0.000 0.458 91 F N 2.088 122.244 119.950 0.343 0.000 2.508 91 F HA 0.622 5.149 4.527 -0.000 0.000 0.325 91 F C -0.028 175.746 175.800 -0.043 0.000 1.090 91 F CA -1.202 56.934 58.000 0.226 0.000 0.945 91 F CB 1.271 40.506 39.000 0.392 0.000 1.156 91 F HN 0.536 nan 8.300 nan 0.000 0.463 92 c N 0.350 118.842 118.600 -0.179 0.000 2.435 92 c HA 0.937 5.507 4.570 -0.000 0.000 0.333 92 c C -0.178 173.682 174.090 -0.384 0.000 1.202 92 c CA -0.661 55.195 56.329 -0.788 0.000 1.830 92 c CB 1.028 42.734 42.510 -1.339 0.000 2.326 92 c HN 0.945 nan 8.230 nan 0.000 0.507 93 T N 1.175 115.447 114.554 -0.470 0.000 3.041 93 T HA 0.406 4.756 4.350 -0.000 0.000 0.321 93 T C -0.898 173.637 174.700 -0.276 0.000 1.184 93 T CA -0.358 61.408 62.100 -0.556 0.000 1.050 93 T CB 1.043 69.040 68.868 -1.450 0.000 1.159 93 T HN 0.959 nan 8.240 nan 0.000 0.469 94 R N 4.503 124.888 120.500 -0.191 0.000 2.891 94 R HA 0.105 4.445 4.340 -0.000 0.000 0.248 94 R C 1.447 177.696 176.300 -0.086 0.000 1.439 94 R CA -0.532 55.526 56.100 -0.070 0.000 1.288 94 R CB -0.239 29.922 30.300 -0.233 0.000 1.212 94 R HN 0.851 nan 8.270 nan 0.000 0.605 95 W N 4.328 125.454 121.300 -0.291 0.000 2.308 95 W HA -0.267 4.393 4.660 0.000 0.000 0.301 95 W C 0.805 177.232 176.519 -0.153 0.000 1.220 95 W CA 2.189 59.316 57.345 -0.364 0.000 1.240 95 W CB 0.174 29.231 29.460 -0.672 0.000 1.142 95 W HN 0.782 nan 8.180 nan 0.000 0.521 96 G N -0.476 108.297 108.800 -0.045 0.000 2.175 96 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.244 96 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.244 96 G C -0.083 174.812 174.900 -0.009 0.000 0.982 96 G CA 0.019 45.063 45.100 -0.093 0.000 0.641 96 G HN 0.303 nan 8.290 nan 0.000 0.527 97 F N 2.942 122.830 119.950 -0.103 0.000 2.495 97 F HA 0.582 5.109 4.527 -0.000 0.000 0.365 97 F C 0.237 176.098 175.800 0.103 0.000 1.090 97 F CA -1.414 56.576 58.000 -0.017 0.000 1.235 97 F CB 0.384 39.438 39.000 0.090 0.000 1.119 97 F HN 0.011 nan 8.300 nan 0.000 0.562 98 I N 9.003 129.206 120.570 -0.612 0.000 2.337 98 I HA 0.215 4.385 4.170 -0.000 0.000 0.285 98 I C -2.014 173.560 176.117 -0.905 0.000 1.041 98 I CA -2.454 58.556 61.300 -0.485 0.000 1.199 98 I CB 0.946 38.804 38.000 -0.236 0.000 1.370 98 I HN 0.444 nan 8.210 nan 0.000 0.470 99 P HA -0.081 nan 4.420 nan 0.000 0.301 99 P C 0.807 177.952 177.300 -0.258 0.000 1.445 99 P CA 0.426 63.226 63.100 -0.500 0.000 0.741 99 P CB -0.158 31.480 31.700 -0.102 0.000 1.426 100 M N 1.546 121.048 119.600 -0.164 0.000 2.226 100 M HA -0.064 4.416 4.480 -0.000 0.000 0.352 100 M C 0.264 176.353 176.300 -0.352 0.000 1.226 100 M CA 0.595 55.730 55.300 -0.276 0.000 0.943 100 M CB 0.315 32.734 32.600 -0.301 0.000 1.805 100 M HN -0.029 nan 8.290 nan 0.000 0.465 101 D N 4.892 125.053 120.400 -0.399 0.000 2.264 101 D HA 0.183 4.822 4.640 -0.000 0.000 0.250 101 D C -1.549 174.548 176.300 -0.337 0.000 1.113 101 D CA -0.008 53.805 54.000 -0.311 0.000 0.871 101 D CB 0.436 41.119 40.800 -0.195 0.000 1.167 101 D HN 0.505 nan 8.370 nan 0.000 0.447 102 Y N 0.489 120.711 120.300 -0.131 0.000 2.409 102 Y HA 0.434 4.984 4.550 -0.000 0.000 0.343 102 Y C -0.628 175.243 175.900 -0.048 0.000 0.973 102 Y CA -0.906 57.185 58.100 -0.015 0.000 1.064 102 Y CB 1.686 40.082 38.460 -0.106 0.000 1.207 102 Y HN 0.343 nan 8.280 nan 0.000 0.452 103 W N 0.966 122.329 121.300 0.105 0.000 2.761 103 W HA 0.688 5.348 4.660 -0.000 0.000 0.340 103 W C 0.312 176.889 176.519 0.097 0.000 1.072 103 W CA -1.147 56.238 57.345 0.068 0.000 1.215 103 W CB 1.468 30.922 29.460 -0.010 0.000 1.420 103 W HN 0.686 nan 8.180 nan 0.000 0.519 104 G N 1.159 110.157 108.800 0.331 0.000 2.616 104 G HA2 0.225 4.185 3.960 -0.000 0.000 0.268 104 G HA3 0.225 4.185 3.960 -0.000 0.000 0.268 104 G C 0.653 175.763 174.900 0.350 0.000 1.213 104 G CA -0.384 44.863 45.100 0.245 0.000 0.926 104 G HN 0.530 nan 8.290 nan 0.000 0.523 105 Q N -0.251 119.695 119.800 0.243 0.000 2.435 105 Q HA 0.227 4.567 4.340 -0.000 0.000 0.207 105 Q C 0.810 176.957 176.000 0.245 0.000 0.956 105 Q CA 1.019 56.968 55.803 0.242 0.000 0.917 105 Q CB -0.197 28.623 28.738 0.136 0.000 0.997 105 Q HN 1.818 nan 8.270 nan 0.000 0.497 106 G N 0.213 109.092 108.800 0.132 0.000 2.784 106 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 106 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 106 G C -0.964 173.871 174.900 -0.108 0.000 1.156 106 G CA -0.294 44.655 45.100 -0.251 0.000 0.757 106 G HN 0.176 nan 8.290 nan 0.000 0.642 107 T N 2.822 117.326 114.554 -0.085 0.000 2.812 107 T HA 0.583 4.933 4.350 -0.000 0.000 0.282 107 T C 0.236 174.964 174.700 0.046 0.000 0.990 107 T CA -0.591 61.527 62.100 0.030 0.000 0.960 107 T CB 1.571 70.510 68.868 0.118 0.000 0.948 107 T HN 0.711 nan 8.240 nan 0.000 0.438 108 L N 4.817 126.056 121.223 0.026 0.000 2.276 108 L HA 0.617 4.957 4.340 -0.000 0.000 0.286 108 L C -0.972 175.948 176.870 0.083 0.000 1.061 108 L CA -0.494 54.368 54.840 0.037 0.000 0.807 108 L CB 0.819 42.877 42.059 -0.002 0.000 1.177 108 L HN 0.390 nan 8.230 nan 0.000 0.429 109 V N 4.098 124.100 119.914 0.148 0.000 2.417 109 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 109 V C 0.036 176.206 176.094 0.127 0.000 1.024 109 V CA -0.429 61.958 62.300 0.145 0.000 0.861 109 V CB 1.979 33.934 31.823 0.220 0.000 0.985 109 V HN 0.787 nan 8.190 nan 0.000 0.436 110 T N 4.600 119.211 114.554 0.095 0.000 2.772 110 T HA 0.426 4.776 4.350 -0.000 0.000 0.288 110 T C -0.276 174.501 174.700 0.128 0.000 0.994 110 T CA -0.302 61.865 62.100 0.111 0.000 0.951 110 T CB 1.312 70.229 68.868 0.081 0.000 0.933 110 T HN 0.325 nan 8.240 nan 0.000 0.447 111 V N 3.737 123.732 119.914 0.135 0.000 2.348 111 V HA 0.689 4.809 4.120 -0.000 0.000 0.270 111 V C 0.275 176.452 176.094 0.139 0.000 1.037 111 V CA -0.191 62.181 62.300 0.120 0.000 0.872 111 V CB 0.807 32.690 31.823 0.101 0.000 1.002 111 V HN 0.908 nan 8.190 nan 0.000 0.464 112 S N 2.876 118.668 115.700 0.153 0.000 2.567 112 S HA 0.444 4.914 4.470 -0.000 0.000 0.270 112 S C 0.471 175.141 174.600 0.117 0.000 1.152 112 S CA 0.138 58.430 58.200 0.153 0.000 0.835 112 S CB 2.175 65.551 63.200 0.293 0.000 1.115 112 S HN 0.869 nan 8.310 nan 0.000 0.459 113 S N 1.381 117.112 115.700 0.052 0.000 2.539 113 S HA 0.541 5.011 4.470 -0.000 0.000 0.221 113 S C 0.673 175.268 174.600 -0.009 0.000 0.987 113 S CA 0.224 58.443 58.200 0.031 0.000 0.929 113 S CB 0.101 63.307 63.200 0.010 0.000 0.832 113 S HN 1.125 nan 8.310 nan 0.000 0.492 114 A N 2.775 125.544 122.820 -0.085 0.000 2.445 114 A HA 0.437 4.757 4.320 -0.000 0.000 0.242 114 A C 0.481 178.005 177.584 -0.099 0.000 1.075 114 A CA -0.591 51.285 52.037 -0.268 0.000 0.777 114 A CB 0.082 18.601 19.000 -0.801 0.000 1.013 114 A HN 0.694 nan 8.150 nan 0.000 0.493 115 K N 1.156 121.514 120.400 -0.071 0.000 2.202 115 K HA 0.391 4.711 4.320 -0.000 0.000 0.264 115 K C -0.550 176.192 176.600 0.237 0.000 1.010 115 K CA -0.285 56.049 56.287 0.079 0.000 0.940 115 K CB 0.307 32.833 32.500 0.043 0.000 0.983 115 K HN 0.405 nan 8.250 nan 0.000 0.475 116 T N 2.497 117.216 114.554 0.275 0.000 2.834 116 T HA 0.110 4.460 4.350 -0.000 0.000 0.298 116 T C -0.551 174.313 174.700 0.274 0.000 0.966 116 T CA -0.086 62.215 62.100 0.334 0.000 1.141 116 T CB 0.416 69.414 68.868 0.217 0.000 0.905 116 T HN 0.584 nan 8.240 nan 0.000 0.535 117 T N 2.709 117.469 114.554 0.342 0.000 2.881 117 T HA 0.625 4.975 4.350 -0.000 0.000 0.290 117 T C 0.079 174.921 174.700 0.237 0.000 1.000 117 T CA -0.735 61.508 62.100 0.239 0.000 0.978 117 T CB 1.559 70.540 68.868 0.189 0.000 0.997 117 T HN 0.714 nan 8.240 nan 0.000 0.443 118 A N 4.957 127.879 122.820 0.171 0.000 2.425 118 A HA 0.654 4.973 4.320 -0.000 0.000 0.249 118 A C -2.110 175.490 177.584 0.028 0.000 1.084 118 A CA -1.212 50.898 52.037 0.121 0.000 0.781 118 A CB -0.221 18.839 19.000 0.099 0.000 1.019 118 A HN 0.562 nan 8.150 nan 0.000 0.490 119 P HA 0.293 nan 4.420 nan 0.000 0.279 119 P C -0.578 176.659 177.300 -0.105 0.000 1.252 119 P CA -0.328 62.739 63.100 -0.054 0.000 0.811 119 P CB 1.278 32.865 31.700 -0.189 0.000 1.035 120 S N 0.305 115.915 115.700 -0.150 0.000 2.462 120 S HA 0.390 4.860 4.470 -0.000 0.000 0.294 120 S C -0.170 174.104 174.600 -0.542 0.000 1.144 120 S CA -0.582 57.402 58.200 -0.359 0.000 1.088 120 S CB 0.739 63.699 63.200 -0.399 0.000 1.009 120 S HN 0.191 nan 8.310 nan 0.000 0.484 121 V N 4.715 124.299 119.914 -0.549 0.000 2.384 121 V HA 0.444 4.564 4.120 -0.000 0.000 0.287 121 V C -1.377 174.453 176.094 -0.441 0.000 1.020 121 V CA -0.604 61.452 62.300 -0.407 0.000 0.850 121 V CB 0.584 32.270 31.823 -0.228 0.000 0.987 121 V HN 0.770 nan 8.190 nan 0.000 0.436 122 Y N 6.083 126.387 120.300 0.007 0.000 2.376 122 Y HA 0.562 5.112 4.550 -0.000 0.000 0.340 122 Y C -2.224 173.693 175.900 0.028 0.000 0.965 122 Y CA -3.193 54.919 58.100 0.020 0.000 1.078 122 Y CB 2.094 40.570 38.460 0.028 0.000 1.193 122 Y HN 0.421 nan 8.280 nan 0.000 0.452 123 P HA 0.316 nan 4.420 nan 0.000 0.284 123 P C -1.062 176.319 177.300 0.135 0.000 1.253 123 P CA -0.279 62.911 63.100 0.151 0.000 0.800 123 P CB 1.619 33.402 31.700 0.139 0.000 0.961 124 L N 2.477 123.770 121.223 0.117 0.000 2.324 124 L HA 0.610 4.950 4.340 -0.000 0.000 0.274 124 L C 0.477 177.352 176.870 0.007 0.000 1.012 124 L CA -0.771 54.111 54.840 0.070 0.000 0.859 124 L CB 1.380 43.485 42.059 0.076 0.000 1.224 124 L HN 0.358 nan 8.230 nan 0.000 0.429 125 A N 5.211 128.040 122.820 0.015 0.000 2.312 125 A HA 0.870 5.190 4.320 -0.000 0.000 0.328 125 A C -2.202 175.387 177.584 0.007 0.000 1.158 125 A CA -1.311 50.713 52.037 -0.021 0.000 0.821 125 A CB 0.441 19.518 19.000 0.129 0.000 1.170 125 A HN 0.488 nan 8.150 nan 0.000 0.490 126 P HA 0.205 nan 4.420 nan 0.000 0.270 126 P C 0.125 177.467 177.300 0.071 0.000 1.223 126 P CA 0.016 63.134 63.100 0.030 0.000 0.785 126 P CB 1.578 33.297 31.700 0.032 0.000 0.923 127 V N 0.730 120.673 119.914 0.049 0.000 3.219 127 V HA 0.000 4.120 4.120 -0.000 0.000 0.214 127 V C 1.257 177.373 176.094 0.037 0.000 1.433 127 V CA 1.064 63.393 62.300 0.048 0.000 1.301 127 V CB 0.232 32.076 31.823 0.035 0.000 1.160 127 V HN 0.717 nan 8.190 nan 0.000 0.505 128 C N 0.247 119.563 119.300 0.026 0.000 3.276 128 C HA 0.470 4.930 4.460 -0.000 0.000 0.512 128 C C 1.992 176.992 174.990 0.016 0.000 1.376 128 C CA 0.267 59.297 59.018 0.020 0.000 2.319 128 C CB -0.393 27.354 27.740 0.012 0.000 3.330 128 C HN 0.572 nan 8.230 nan 0.000 0.596 129 G N 2.230 111.037 108.800 0.012 0.000 3.375 129 G HA2 0.168 4.128 3.960 -0.000 0.000 0.247 129 G HA3 0.168 4.128 3.960 -0.000 0.000 0.247 129 G C 0.439 175.341 174.900 0.004 0.000 1.343 129 G CA 0.577 45.679 45.100 0.003 0.000 1.368 129 G HN 0.732 nan 8.290 nan 0.000 0.549 130 D N -1.584 118.829 120.400 0.022 0.000 2.333 130 D HA -0.001 4.639 4.640 -0.000 0.000 0.208 130 D C 1.333 177.653 176.300 0.032 0.000 0.984 130 D CA 0.716 54.740 54.000 0.040 0.000 0.873 130 D CB -0.434 40.405 40.800 0.065 0.000 0.935 130 D HN 0.068 nan 8.370 nan 0.000 0.521 131 T N -0.664 113.902 114.554 0.021 0.000 5.221 131 T HA -0.267 4.083 4.350 -0.000 0.000 0.299 131 T C 0.632 175.347 174.700 0.024 0.000 1.489 131 T CA 0.940 63.051 62.100 0.018 0.000 2.593 131 T CB -2.482 66.393 68.868 0.012 0.000 1.859 131 T HN 0.519 nan 8.240 nan 0.000 0.982 132 T N -1.034 113.538 114.554 0.031 0.000 14.137 132 T HA -0.167 4.183 4.350 -0.000 0.000 0.419 132 T C 1.008 175.731 174.700 0.038 0.000 1.441 132 T CA 1.250 63.369 62.100 0.032 0.000 2.333 132 T CB -1.307 67.574 68.868 0.023 0.000 2.760 132 T HN 1.484 nan 8.240 nan 0.000 0.269 133 G N -1.082 107.736 108.800 0.030 0.000 2.568 133 G HA2 0.527 4.487 3.960 -0.000 0.000 0.293 133 G HA3 0.527 4.487 3.960 -0.000 0.000 0.293 133 G C 0.717 175.634 174.900 0.027 0.000 1.347 133 G CA 0.821 45.940 45.100 0.031 0.000 1.039 133 G HN 1.828 nan 8.290 nan 0.000 0.523 134 S N -2.214 113.501 115.700 0.025 0.000 1.991 134 S HA -0.262 4.208 4.470 -0.000 0.000 0.246 134 S C 0.798 175.412 174.600 0.024 0.000 0.933 134 S CA 2.405 60.617 58.200 0.020 0.000 1.899 134 S CB -1.882 61.328 63.200 0.015 0.000 1.228 134 S HN 2.388 nan 8.310 nan 0.000 0.496 135 S N 0.799 116.514 115.700 0.024 0.000 2.599 135 S HA 0.861 5.331 4.470 -0.000 0.000 0.287 135 S C -0.731 173.885 174.600 0.027 0.000 1.105 135 S CA 0.113 58.325 58.200 0.021 0.000 0.899 135 S CB 2.064 65.267 63.200 0.006 0.000 1.100 135 S HN 1.631 nan 8.310 nan 0.000 0.482 136 V N 1.518 121.444 119.914 0.019 0.000 2.888 136 V HA 0.837 4.956 4.120 -0.000 0.000 0.309 136 V C -0.733 175.319 176.094 -0.071 0.000 1.114 136 V CA 0.107 62.413 62.300 0.010 0.000 0.940 136 V CB 2.178 34.057 31.823 0.093 0.000 1.021 136 V HN 1.410 nan 8.190 nan 0.000 0.426 137 T N 5.788 120.286 114.554 -0.093 0.000 2.807 137 T HA 0.766 5.116 4.350 -0.000 0.000 0.279 137 T C -0.995 173.578 174.700 -0.211 0.000 0.993 137 T CA -0.683 61.332 62.100 -0.141 0.000 0.970 137 T CB 1.312 70.143 68.868 -0.061 0.000 0.950 137 T HN 0.483 nan 8.240 nan 0.000 0.441 138 L N 2.167 123.204 121.223 -0.311 0.000 2.304 138 L HA 0.982 5.322 4.340 -0.000 0.000 0.268 138 L C 0.830 177.625 176.870 -0.124 0.000 1.010 138 L CA -0.574 54.072 54.840 -0.323 0.000 0.813 138 L CB 1.311 43.040 42.059 -0.550 0.000 1.315 138 L HN 1.118 nan 8.230 nan 0.000 0.445 139 G N -1.147 107.692 108.800 0.064 0.000 2.708 139 G HA2 0.551 4.511 3.960 -0.000 0.000 0.289 139 G HA3 0.551 4.511 3.960 -0.000 0.000 0.289 139 G C -2.037 173.093 174.900 0.384 0.000 1.416 139 G CA -0.348 44.912 45.100 0.266 0.000 0.829 139 G HN 0.613 nan 8.290 nan 0.000 0.480 140 c N 0.469 119.271 118.600 0.337 0.000 2.516 140 c HA 0.677 5.247 4.570 -0.000 0.000 0.338 140 c C -1.061 173.104 174.090 0.125 0.000 1.132 140 c CA -0.698 55.722 56.329 0.152 0.000 1.310 140 c CB 0.228 42.682 42.510 -0.093 0.000 1.898 140 c HN 0.788 nan 8.230 nan 0.000 0.452 141 L N 7.140 128.439 121.223 0.126 0.000 2.280 141 L HA 0.731 5.071 4.340 -0.000 0.000 0.287 141 L C -0.646 176.275 176.870 0.086 0.000 1.023 141 L CA 0.119 55.046 54.840 0.144 0.000 0.819 141 L CB 1.472 43.660 42.059 0.216 0.000 1.212 141 L HN 0.507 nan 8.230 nan 0.000 0.420 142 V N 6.105 126.064 119.914 0.075 0.000 2.334 142 V HA 0.525 4.645 4.120 -0.000 0.000 0.281 142 V C -0.169 176.024 176.094 0.164 0.000 1.016 142 V CA -0.624 61.695 62.300 0.032 0.000 0.832 142 V CB 0.866 32.676 31.823 -0.022 0.000 0.999 142 V HN 0.839 nan 8.190 nan 0.000 0.439 143 K N 2.577 123.051 120.400 0.122 0.000 2.477 143 K HA 0.820 5.140 4.320 -0.000 0.000 0.255 143 K C 0.308 177.000 176.600 0.153 0.000 0.952 143 K CA -0.331 56.063 56.287 0.178 0.000 0.826 143 K CB 2.249 34.854 32.500 0.174 0.000 1.331 143 K HN 0.964 nan 8.250 nan 0.000 0.437 144 G N 1.420 110.288 108.800 0.113 0.000 2.248 144 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.263 144 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.263 144 G C -0.795 174.177 174.900 0.119 0.000 1.082 144 G CA 0.710 45.856 45.100 0.076 0.000 0.863 144 G HN 0.809 nan 8.290 nan 0.000 0.495 145 Y N -2.102 118.224 120.300 0.045 0.000 2.562 145 Y HA 0.889 5.439 4.550 -0.000 0.000 0.343 145 Y C -0.618 175.423 175.900 0.235 0.000 1.025 145 Y CA -3.108 54.984 58.100 -0.013 0.000 1.082 145 Y CB 1.629 39.885 38.460 -0.340 0.000 1.264 145 Y HN 0.476 nan 8.280 nan 0.000 0.478 146 F N 3.643 123.740 119.950 0.245 0.000 2.635 146 F HA 0.655 5.182 4.527 -0.000 0.000 0.314 146 F C -3.076 172.990 175.800 0.443 0.000 1.119 146 F CA -1.935 56.258 58.000 0.321 0.000 1.000 146 F CB 2.463 41.557 39.000 0.156 0.000 1.278 146 F HN 0.473 nan 8.300 nan 0.000 0.446 147 P HA 0.289 nan 4.420 nan 0.000 0.328 147 P C -1.070 176.200 177.300 -0.050 0.000 1.288 147 P CA -0.319 62.305 63.100 -0.794 0.000 0.786 147 P CB 1.445 32.512 31.700 -1.055 0.000 1.388 148 E N 0.236 120.284 120.200 -0.254 0.000 2.374 148 E HA 0.274 4.624 4.350 -0.000 0.000 0.260 148 E C -1.744 174.808 176.600 -0.081 0.000 1.101 148 E CA -0.986 55.307 56.400 -0.178 0.000 0.907 148 E CB 0.019 29.470 29.700 -0.415 0.000 1.014 148 E HN 0.418 nan 8.360 nan 0.000 0.427 149 P HA 0.414 nan 4.420 nan 0.000 0.293 149 P C -0.906 176.385 177.300 -0.016 0.000 1.305 149 P CA -0.623 62.456 63.100 -0.036 0.000 0.874 149 P CB 1.478 33.143 31.700 -0.058 0.000 1.288 150 V N -0.720 119.120 119.914 -0.124 0.000 2.914 150 V HA 0.472 4.592 4.120 -0.000 0.000 0.314 150 V C -0.155 175.851 176.094 -0.147 0.000 1.084 150 V CA -0.348 61.823 62.300 -0.216 0.000 0.963 150 V CB 2.275 33.757 31.823 -0.569 0.000 1.025 150 V HN 0.593 nan 8.190 nan 0.000 0.432 151 T N 4.682 119.155 114.554 -0.135 0.000 2.779 151 T HA 0.681 5.031 4.350 -0.000 0.000 0.280 151 T C -0.596 174.021 174.700 -0.138 0.000 0.987 151 T CA -0.086 61.948 62.100 -0.109 0.000 0.966 151 T CB 1.105 69.921 68.868 -0.086 0.000 0.933 151 T HN 0.494 nan 8.240 nan 0.000 0.442 161 S N -0.467 115.266 115.700 0.054 0.000 3.521 161 S HA -0.176 4.294 4.470 -0.000 0.000 0.328 161 S C 1.305 175.923 174.600 0.031 0.000 1.165 161 S CA 1.867 60.082 58.200 0.025 0.000 0.941 161 S CB -1.367 61.846 63.200 0.022 0.000 0.951 161 S HN 1.144 nan 8.310 nan 0.000 0.539 162 G N -0.790 108.042 108.800 0.053 0.000 2.194 162 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.236 162 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.236 162 G C 0.791 175.723 174.900 0.053 0.000 0.987 162 G CA 0.631 45.761 45.100 0.050 0.000 0.635 162 G HN 0.828 nan 8.290 nan 0.000 0.520 163 S N -0.806 114.930 115.700 0.058 0.000 2.447 163 S HA 0.161 4.631 4.470 -0.000 0.000 0.233 163 S C 0.763 175.392 174.600 0.048 0.000 1.006 163 S CA 1.165 59.394 58.200 0.047 0.000 0.957 163 S CB 0.072 63.300 63.200 0.047 0.000 0.773 163 S HN 0.739 nan 8.310 nan 0.000 0.507 164 L N 2.001 123.269 121.223 0.076 0.000 2.337 164 L HA 0.440 4.780 4.340 -0.000 0.000 0.269 164 L C 0.568 177.473 176.870 0.058 0.000 1.018 164 L CA -0.086 54.786 54.840 0.054 0.000 0.876 164 L CB 0.732 42.829 42.059 0.063 0.000 1.236 164 L HN 0.032 nan 8.230 nan 0.000 0.436 165 S N -0.014 115.695 115.700 0.016 0.000 2.559 165 S HA 0.278 4.748 4.470 -0.000 0.000 0.226 165 S C 0.589 175.160 174.600 -0.048 0.000 1.030 165 S CA -0.251 57.952 58.200 0.005 0.000 0.956 165 S CB 0.069 63.273 63.200 0.007 0.000 0.900 165 S HN 0.480 nan 8.310 nan 0.000 0.510 166 S N 2.034 117.696 115.700 -0.063 0.000 2.513 166 S HA 0.689 5.159 4.470 -0.000 0.000 0.276 166 S C 0.688 175.205 174.600 -0.138 0.000 1.254 166 S CA 0.075 58.221 58.200 -0.090 0.000 1.053 166 S CB 0.634 63.796 63.200 -0.064 0.000 0.958 166 S HN 1.139 nan 8.310 nan 0.000 0.491 170 H N 1.556 120.587 119.070 -0.065 0.000 2.658 170 H HA 0.785 5.341 4.556 -0.000 0.000 0.337 170 H C -0.550 174.579 175.328 -0.332 0.000 1.009 170 H CA -0.196 55.693 56.048 -0.267 0.000 1.231 170 H CB 2.230 31.777 29.762 -0.359 0.000 1.508 170 H HN 0.906 nan 8.280 nan 0.000 0.517 171 T N 4.607 119.017 114.554 -0.240 0.000 2.772 171 T HA 0.283 4.633 4.350 -0.000 0.000 0.288 171 T C -0.452 174.087 174.700 -0.269 0.000 0.994 171 T CA -0.673 61.349 62.100 -0.130 0.000 0.951 171 T CB 0.072 68.939 68.868 -0.002 0.000 0.933 171 T HN 0.223 nan 8.240 nan 0.000 0.447 172 F N 3.473 123.487 119.950 0.106 0.000 2.384 172 F HA 0.408 4.935 4.527 -0.000 0.000 0.338 172 F C -1.824 174.021 175.800 0.075 0.000 1.103 172 F CA -2.659 55.391 58.000 0.082 0.000 1.157 172 F CB -0.017 39.027 39.000 0.073 0.000 1.167 172 F HN 0.306 nan 8.300 nan 0.000 0.529 173 P HA 0.118 nan 4.420 nan 0.000 0.265 173 P C -0.727 176.678 177.300 0.174 0.000 1.193 173 P CA -0.150 63.038 63.100 0.147 0.000 0.765 173 P CB 0.471 32.245 31.700 0.123 0.000 0.823 174 A N 3.349 126.259 122.820 0.150 0.000 2.498 174 A HA 0.298 4.618 4.320 -0.000 0.000 0.239 174 A C -0.082 177.644 177.584 0.238 0.000 1.068 174 A CA 0.114 52.265 52.037 0.190 0.000 0.766 174 A CB -0.015 19.057 19.000 0.120 0.000 1.003 174 A HN 0.393 nan 8.150 nan 0.000 0.497 175 V N 3.748 123.810 119.914 0.247 0.000 2.540 175 V HA 0.319 4.439 4.120 -0.000 0.000 0.302 175 V C 0.084 176.255 176.094 0.127 0.000 1.035 175 V CA -0.578 61.834 62.300 0.187 0.000 0.873 175 V CB 1.550 33.432 31.823 0.099 0.000 0.992 175 V HN 0.832 nan 8.190 nan 0.000 0.428 176 L N 4.448 125.668 121.223 -0.005 0.000 2.326 176 L HA 0.553 4.893 4.340 -0.000 0.000 0.278 176 L C -0.318 176.442 176.870 -0.184 0.000 1.092 176 L CA 0.131 54.766 54.840 -0.341 0.000 0.810 176 L CB 1.222 43.010 42.059 -0.452 0.000 1.153 176 L HN 0.764 nan 8.230 nan 0.000 0.439 177 Q N 3.367 123.048 119.800 -0.199 0.000 2.331 177 Q HA 0.279 4.619 4.340 -0.000 0.000 0.249 177 Q C -0.923 174.999 176.000 -0.130 0.000 0.913 177 Q CA -0.328 55.402 55.803 -0.122 0.000 0.874 177 Q CB 1.893 30.588 28.738 -0.071 0.000 1.384 177 Q HN 0.950 nan 8.270 nan 0.000 0.427 182 L N 0.814 121.897 121.223 -0.234 0.000 2.422 182 L HA 0.477 4.817 4.340 -0.000 0.000 0.264 182 L C -1.032 175.663 176.870 -0.291 0.000 0.984 182 L CA -0.920 53.820 54.840 -0.166 0.000 0.819 182 L CB 1.939 43.947 42.059 -0.085 0.000 1.330 182 L HN -0.198 nan 8.230 nan 0.000 0.410 183 Y N 0.189 120.271 120.300 -0.362 0.000 2.376 183 Y HA 0.554 5.104 4.550 -0.000 0.000 0.325 183 Y C 0.386 176.016 175.900 -0.451 0.000 1.199 183 Y CA -0.291 57.502 58.100 -0.511 0.000 1.206 183 Y CB 2.094 39.986 38.460 -0.947 0.000 1.229 183 Y HN 0.378 nan 8.280 nan 0.000 0.480 184 T N 3.898 118.469 114.554 0.028 0.000 2.886 184 T HA 0.622 4.972 4.350 -0.000 0.000 0.292 184 T C -1.565 173.261 174.700 0.211 0.000 1.012 184 T CA -0.668 61.510 62.100 0.129 0.000 0.982 184 T CB 1.278 70.200 68.868 0.089 0.000 1.018 184 T HN 0.536 nan 8.240 nan 0.000 0.451 185 L N 2.458 123.841 121.223 0.268 0.000 2.434 185 L HA 0.873 5.213 4.340 -0.000 0.000 0.260 185 L C -0.908 176.082 176.870 0.201 0.000 0.983 185 L CA -0.342 54.645 54.840 0.245 0.000 0.820 185 L CB 2.048 44.270 42.059 0.272 0.000 1.361 185 L HN 0.820 nan 8.230 nan 0.000 0.410 186 S N 1.648 117.494 115.700 0.243 0.000 2.588 186 S HA 0.848 5.317 4.470 -0.000 0.000 0.275 186 S C -1.032 173.832 174.600 0.441 0.000 1.130 186 S CA -0.645 57.709 58.200 0.257 0.000 0.855 186 S CB 1.841 65.131 63.200 0.150 0.000 1.116 186 S HN 0.747 nan 8.310 nan 0.000 0.472 187 S N 0.646 116.591 115.700 0.408 0.000 2.540 187 S HA 0.795 5.265 4.470 -0.000 0.000 0.275 187 S C -1.020 173.908 174.600 0.546 0.000 1.123 187 S CA -0.381 58.111 58.200 0.487 0.000 0.907 187 S CB 1.380 64.807 63.200 0.379 0.000 1.081 187 S HN 1.508 nan 8.310 nan 0.000 0.476 188 S N 2.172 118.165 115.700 0.488 0.000 2.536 188 S HA 0.858 5.328 4.470 -0.000 0.000 0.298 188 S C -1.060 173.552 174.600 0.021 0.000 1.083 188 S CA -0.769 57.600 58.200 0.281 0.000 0.995 188 S CB 1.617 65.004 63.200 0.310 0.000 1.058 188 S HN 0.996 nan 8.310 nan 0.000 0.488 189 V N 1.943 121.671 119.914 -0.310 0.000 2.623 189 V HA 0.647 4.767 4.120 -0.000 0.000 0.304 189 V C -0.975 174.894 176.094 -0.374 0.000 1.054 189 V CA -0.144 61.829 62.300 -0.546 0.000 0.882 189 V CB 2.121 33.179 31.823 -1.275 0.000 1.002 189 V HN 1.136 nan 8.190 nan 0.000 0.424 190 T N 6.542 120.952 114.554 -0.241 0.000 2.771 190 T HA 0.681 5.031 4.350 -0.000 0.000 0.281 190 T C -0.288 174.321 174.700 -0.150 0.000 0.982 190 T CA -0.274 61.732 62.100 -0.157 0.000 0.978 190 T CB 1.303 70.129 68.868 -0.069 0.000 0.930 190 T HN 0.993 nan 8.240 nan 0.000 0.447 191 V N 0.477 120.319 119.914 -0.120 0.000 3.155 191 V HA 0.879 4.999 4.120 -0.000 0.000 0.313 191 V C 0.276 176.365 176.094 -0.009 0.000 1.162 191 V CA -1.307 60.954 62.300 -0.066 0.000 1.048 191 V CB 1.421 33.212 31.823 -0.054 0.000 1.092 191 V HN 0.884 nan 8.190 nan 0.000 0.447 192 T N -1.145 113.417 114.554 0.014 0.000 2.904 192 T HA 0.270 4.620 4.350 -0.000 0.000 0.290 192 T C 1.104 175.842 174.700 0.063 0.000 1.018 192 T CA 0.358 62.475 62.100 0.029 0.000 1.075 192 T CB 1.021 69.901 68.868 0.021 0.000 0.986 192 T HN 0.831 nan 8.240 nan 0.000 0.523 193 S N 1.590 117.326 115.700 0.061 0.000 2.440 193 S HA -0.059 4.411 4.470 -0.000 0.000 0.240 193 S C 1.267 175.905 174.600 0.065 0.000 1.014 193 S CA 0.678 58.925 58.200 0.080 0.000 0.980 193 S CB -0.380 62.853 63.200 0.055 0.000 0.775 193 S HN 0.796 nan 8.310 nan 0.000 0.499 197 W N 4.266 125.557 121.300 -0.015 0.000 2.512 197 W HA 0.680 5.340 4.660 -0.000 0.000 0.335 197 W C -3.025 173.491 176.519 -0.004 0.000 1.088 197 W CA -1.906 55.434 57.345 -0.008 0.000 1.236 197 W CB 1.102 30.552 29.460 -0.018 0.000 1.307 197 W HN 0.024 nan 8.180 nan 0.000 0.567 201 Q N 3.148 122.942 119.800 -0.010 0.000 2.230 201 Q HA 0.776 5.116 4.340 -0.000 0.000 0.248 201 Q C -0.292 175.777 176.000 0.115 0.000 0.915 201 Q CA -0.511 55.318 55.803 0.043 0.000 0.900 201 Q CB 0.500 29.273 28.738 0.058 0.000 1.229 201 Q HN 0.403 nan 8.270 nan 0.000 0.439 202 S N 2.214 117.991 115.700 0.127 0.000 2.565 202 S HA 0.548 5.018 4.470 -0.000 0.000 0.276 202 S C -0.047 174.706 174.600 0.255 0.000 1.326 202 S CA -0.770 57.556 58.200 0.211 0.000 1.045 202 S CB 0.336 63.626 63.200 0.151 0.000 0.918 202 S HN 0.576 nan 8.310 nan 0.000 0.505 203 I N 2.581 123.353 120.570 0.336 0.000 2.406 203 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 203 I C 0.324 176.628 176.117 0.311 0.000 0.999 203 I CA -0.150 61.312 61.300 0.269 0.000 1.124 203 I CB 1.201 39.270 38.000 0.114 0.000 1.289 203 I HN 0.758 nan 8.210 nan 0.000 0.441 207 N N 3.616 122.099 118.700 -0.363 0.000 2.408 207 N HA 0.729 5.469 4.740 -0.000 0.000 0.280 207 N C -1.008 174.363 175.510 -0.231 0.000 1.002 207 N CA -0.606 52.313 53.050 -0.217 0.000 0.907 207 N CB 1.991 40.394 38.487 -0.140 0.000 1.161 207 N HN 0.485 nan 8.380 nan 0.000 0.488 208 V N 0.867 120.670 119.914 -0.185 0.000 2.656 208 V HA 0.847 4.967 4.120 -0.000 0.000 0.307 208 V C -0.638 175.377 176.094 -0.133 0.000 1.051 208 V CA -0.807 61.384 62.300 -0.181 0.000 0.893 208 V CB 1.592 33.293 31.823 -0.205 0.000 0.999 208 V HN 0.805 nan 8.190 nan 0.000 0.426 209 A N 2.553 125.298 122.820 -0.124 0.000 2.374 209 A HA 0.725 5.045 4.320 -0.000 0.000 0.305 209 A C -0.907 176.643 177.584 -0.056 0.000 1.053 209 A CA -0.479 51.510 52.037 -0.081 0.000 0.726 209 A CB 1.073 20.029 19.000 -0.074 0.000 1.229 209 A HN 1.004 nan 8.150 nan 0.000 0.431 210 H N 5.463 124.440 119.070 -0.154 0.000 2.791 210 H HA 0.260 4.816 4.556 -0.000 0.000 0.272 210 H C -2.017 173.254 175.328 -0.095 0.000 1.188 210 H CA -2.056 53.895 56.048 -0.163 0.000 1.436 210 H CB 1.627 31.284 29.762 -0.175 0.000 1.467 210 H HN 0.461 nan 8.280 nan 0.000 0.500 211 P HA -0.226 nan 4.420 nan 0.000 0.216 211 P C 1.436 178.559 177.300 -0.295 0.000 1.157 211 P CA 1.779 64.751 63.100 -0.213 0.000 0.880 211 P CB 0.122 31.729 31.700 -0.155 0.000 0.791 212 A N 0.322 122.841 122.820 -0.502 0.000 2.032 212 A HA -0.174 4.146 4.320 -0.000 0.000 0.221 212 A C 2.081 179.504 177.584 -0.267 0.000 1.165 212 A CA 2.471 54.268 52.037 -0.401 0.000 0.645 212 A CB -1.256 17.477 19.000 -0.445 0.000 0.807 212 A HN 0.457 nan 8.150 nan 0.000 0.453 213 S N -2.782 112.739 115.700 -0.297 0.000 2.730 213 S HA 0.348 4.818 4.470 -0.000 0.000 0.244 213 S C 0.405 174.995 174.600 -0.017 0.000 1.022 213 S CA 0.636 58.818 58.200 -0.029 0.000 1.014 213 S CB -0.210 63.102 63.200 0.185 0.000 0.963 213 S HN 0.713 nan 8.310 nan 0.000 0.540 214 S N 1.381 117.039 115.700 -0.070 0.000 3.559 214 S HA -0.131 4.339 4.470 -0.000 0.000 0.369 214 S C 0.052 174.644 174.600 -0.013 0.000 0.987 214 S CA 1.004 59.178 58.200 -0.042 0.000 1.187 214 S CB -2.119 61.064 63.200 -0.028 0.000 0.914 214 S HN 0.791 nan 8.310 nan 0.000 0.480 215 T N 1.578 116.134 114.554 0.003 0.000 2.824 215 T HA 0.634 4.984 4.350 -0.000 0.000 0.280 215 T C -0.132 174.560 174.700 -0.014 0.000 0.995 215 T CA -0.672 61.436 62.100 0.013 0.000 1.009 215 T CB 1.672 70.572 68.868 0.054 0.000 0.955 215 T HN 0.240 nan 8.240 nan 0.000 0.452 216 K N 2.187 122.571 120.400 -0.028 0.000 2.565 216 K HA 0.686 5.006 4.320 -0.000 0.000 0.249 216 K C -1.849 174.722 176.600 -0.049 0.000 0.958 216 K CA -0.803 55.457 56.287 -0.044 0.000 0.806 216 K CB 1.601 34.079 32.500 -0.037 0.000 1.194 216 K HN 0.442 nan 8.250 nan 0.000 0.434 217 V N 3.345 123.218 119.914 -0.069 0.000 2.888 217 V HA 0.617 4.737 4.120 -0.000 0.000 0.309 217 V C -1.914 174.129 176.094 -0.086 0.000 1.114 217 V CA -0.487 61.771 62.300 -0.070 0.000 0.940 217 V CB 2.152 33.927 31.823 -0.081 0.000 1.021 217 V HN 0.907 nan 8.190 nan 0.000 0.426 218 D N 5.529 125.891 120.400 -0.064 0.000 2.391 218 D HA 0.460 5.100 4.640 -0.000 0.000 0.245 218 D C -1.072 175.202 176.300 -0.044 0.000 1.069 218 D CA -0.616 53.345 54.000 -0.064 0.000 0.831 218 D CB 2.178 42.957 40.800 -0.034 0.000 1.204 218 D HN 0.331 nan 8.370 nan 0.000 0.503 219 K N 1.820 122.187 120.400 -0.055 0.000 2.323 219 K HA 0.285 4.605 4.320 -0.000 0.000 0.259 219 K C -0.417 176.208 176.600 0.040 0.000 0.947 219 K CA -0.640 55.642 56.287 -0.009 0.000 0.819 219 K CB 2.718 35.205 32.500 -0.022 0.000 1.109 219 K HN 0.293 nan 8.250 nan 0.000 0.429 220 K N 3.926 124.376 120.400 0.084 0.000 2.248 220 K HA 0.267 4.587 4.320 -0.000 0.000 0.281 220 K C -0.074 176.635 176.600 0.183 0.000 1.054 220 K CA -0.646 55.724 56.287 0.140 0.000 0.903 220 K CB 0.584 33.159 32.500 0.126 0.000 1.077 220 K HN 0.368 nan 8.250 nan 0.000 0.474 221 I N 5.136 125.849 120.570 0.238 0.000 2.406 221 I HA 0.078 4.248 4.170 -0.000 0.000 0.293 221 I C 0.460 176.830 176.117 0.423 0.000 1.101 221 I CA 0.305 61.749 61.300 0.241 0.000 1.334 221 I CB 0.052 38.104 38.000 0.087 0.000 1.421 221 I HN 0.589 nan 8.210 nan 0.000 0.513 222 E N 7.318 127.728 120.200 0.350 0.000 2.222 222 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 222 E C -2.080 174.773 176.600 0.421 0.000 0.982 222 E CA -1.547 55.064 56.400 0.352 0.000 0.842 222 E CB 1.216 31.029 29.700 0.189 0.000 1.144 222 E HN 0.320 nan 8.360 nan 0.000 0.397 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.269 63.100 0.281 0.000 0.800 223 P CB 0.000 31.676 31.700 -0.040 0.000 0.726