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 3oh5_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 N N 1.446 120.146 118.700 0.001 0.000 2.405 2 N HA -0.100 4.640 4.740 0.000 0.000 0.189 2 N C -0.349 175.162 175.510 0.002 0.000 1.021 2 N CA 0.955 54.006 53.050 0.001 0.000 0.891 2 N CB -0.133 38.354 38.487 0.001 0.000 0.955 2 N HN 0.369 nan 8.380 nan 0.000 0.443 3 R N 0.489 120.990 120.500 0.001 0.000 2.332 3 R HA 0.234 4.574 4.340 0.000 0.000 0.306 3 R C 1.147 177.449 176.300 0.003 0.000 1.117 3 R CA -0.349 55.752 56.100 0.002 0.000 1.108 3 R CB 0.388 30.689 30.300 0.002 0.000 1.126 3 R HN -0.003 nan 8.270 nan 0.000 0.548 4 G N 2.009 110.811 108.800 0.004 0.000 2.513 4 G HA2 -0.375 3.586 3.960 0.000 0.000 0.219 4 G HA3 -0.375 3.586 3.960 0.000 0.000 0.219 4 G C 1.302 176.206 174.900 0.006 0.000 1.160 4 G CA 1.178 46.282 45.100 0.005 0.000 0.767 4 G HN 0.577 nan 8.290 nan 0.000 0.571 5 A N 0.524 123.349 122.820 0.008 0.000 1.902 5 A HA 0.050 4.370 4.320 0.000 0.000 0.217 5 A C 2.409 179.997 177.584 0.007 0.000 1.181 5 A CA 1.623 53.666 52.037 0.010 0.000 0.623 5 A CB -0.489 18.518 19.000 0.012 0.000 0.818 5 A HN 0.544 nan 8.150 nan 0.000 0.443 6 L N -0.004 121.221 121.223 0.003 0.000 1.990 6 L HA -0.233 4.107 4.340 0.000 0.000 0.213 6 L C 2.329 179.197 176.870 -0.004 0.000 1.072 6 L CA 2.052 56.891 54.840 -0.001 0.000 0.755 6 L CB -0.342 41.716 42.059 -0.002 0.000 0.889 6 L HN 0.401 nan 8.230 nan 0.000 0.432 7 I N 0.034 120.602 120.570 -0.002 0.000 2.087 7 I HA -0.384 3.786 4.170 0.000 0.000 0.240 7 I C 2.640 178.755 176.117 -0.004 0.000 1.054 7 I CA 1.989 63.287 61.300 -0.004 0.000 1.311 7 I CB -1.073 36.926 38.000 -0.001 0.000 1.024 7 I HN 0.407 nan 8.210 nan 0.000 0.402 8 K N 0.732 121.133 120.400 0.002 0.000 2.044 8 K HA -0.183 4.137 4.320 0.000 0.000 0.210 8 K C 2.230 178.827 176.600 -0.005 0.000 1.049 8 K CA 1.346 57.636 56.287 0.005 0.000 0.927 8 K CB -0.269 32.240 32.500 0.016 0.000 0.713 8 K HN 0.236 nan 8.250 nan 0.000 0.443 9 L N 0.371 121.591 121.223 -0.004 0.000 2.051 9 L HA -0.272 4.068 4.340 0.000 0.000 0.214 9 L C 2.337 179.183 176.870 -0.040 0.000 1.076 9 L CA 1.101 55.931 54.840 -0.016 0.000 0.758 9 L CB -0.521 41.535 42.059 -0.006 0.000 0.890 9 L HN 0.057 nan 8.230 nan 0.000 0.433 10 V N -0.463 119.432 119.914 -0.032 0.000 2.295 10 V HA -0.293 3.827 4.120 0.000 0.000 0.246 10 V C 2.467 178.530 176.094 -0.052 0.000 1.049 10 V CA 1.852 64.127 62.300 -0.043 0.000 1.024 10 V CB -0.383 31.422 31.823 -0.031 0.000 0.648 10 V HN 0.407 nan 8.190 nan 0.000 0.447 11 E N 0.661 120.844 120.200 -0.028 0.000 2.065 11 E HA -0.145 4.205 4.350 0.000 0.000 0.201 11 E C 1.290 177.889 176.600 -0.001 0.000 1.016 11 E CA 1.151 57.554 56.400 0.004 0.000 0.818 11 E CB -0.464 29.247 29.700 0.017 0.000 0.749 11 E HN 0.546 nan 8.360 nan 0.000 0.453 12 S N 1.039 116.670 115.700 -0.115 0.000 2.509 12 S HA 0.182 4.652 4.470 0.000 0.000 0.287 12 S C 0.576 175.025 174.600 -0.252 0.000 1.248 12 S CA 0.087 58.087 58.200 -0.333 0.000 1.089 12 S CB 0.472 63.403 63.200 -0.450 0.000 0.900 12 S HN 0.145 nan 8.310 nan 0.000 0.496 13 R N 1.749 122.089 120.500 -0.267 0.000 2.558 13 R HA -0.006 4.334 4.340 0.000 0.000 0.098 13 R C -1.141 174.913 176.300 -0.409 0.000 0.519 13 R CA -0.074 55.860 56.100 -0.277 0.000 0.752 13 R CB -0.778 29.367 30.300 -0.258 0.000 0.983 13 R HN 0.668 nan 8.270 nan 0.000 0.583 14 Y N -0.186 119.937 120.300 -0.295 0.000 2.524 14 Y HA 0.201 4.751 4.550 0.000 0.000 0.266 14 Y C 1.149 177.040 175.900 -0.014 0.000 1.180 14 Y CA -0.468 57.551 58.100 -0.134 0.000 1.244 14 Y CB 0.646 39.040 38.460 -0.111 0.000 1.125 14 Y HN -0.124 nan 8.280 nan 0.000 0.524 15 V N 1.608 121.536 119.914 0.024 0.000 2.614 15 V HA 0.429 4.549 4.120 0.000 0.000 0.291 15 V C -0.196 176.069 176.094 0.285 0.000 1.049 15 V CA -0.520 61.892 62.300 0.185 0.000 1.038 15 V CB 1.056 32.921 31.823 0.070 0.000 0.980 15 V HN 0.136 nan 8.190 nan 0.000 0.481 16 R N 3.993 124.784 120.500 0.485 0.000 2.439 16 R HA 0.433 4.773 4.340 0.000 0.000 0.310 16 R C -0.309 176.081 176.300 0.150 0.000 0.955 16 R CA -0.201 56.044 56.100 0.241 0.000 0.853 16 R CB 1.400 31.808 30.300 0.181 0.000 1.171 16 R HN 1.011 nan 8.270 nan 0.000 0.449 17 T N 1.096 115.707 114.554 0.095 0.000 2.837 17 T HA 0.370 4.720 4.350 0.000 0.000 0.285 17 T C 0.414 175.132 174.700 0.031 0.000 0.984 17 T CA 0.120 62.252 62.100 0.053 0.000 1.049 17 T CB 0.529 69.423 68.868 0.044 0.000 0.947 17 T HN 0.768 nan 8.240 nan 0.000 0.472 18 D N 2.416 122.825 120.400 0.015 0.000 4.435 18 D HA -0.115 4.525 4.640 0.000 0.000 0.099 18 D C -0.586 175.713 176.300 -0.002 0.000 0.396 18 D CA -0.328 53.677 54.000 0.008 0.000 0.574 18 D CB -1.376 39.431 40.800 0.011 0.000 1.641 18 D HN 0.506 nan 8.370 nan 0.000 0.018 19 L N 1.708 122.926 121.223 -0.009 0.000 2.325 19 L HA 0.570 4.910 4.340 0.000 0.000 0.279 19 L C -1.944 174.938 176.870 0.020 0.000 1.054 19 L CA -1.668 53.167 54.840 -0.009 0.000 0.804 19 L CB 0.929 42.969 42.059 -0.032 0.000 1.200 19 L HN -0.223 nan 8.230 nan 0.000 0.436 20 P HA 0.070 nan 4.420 nan 0.000 0.268 20 P C -0.648 176.734 177.300 0.138 0.000 1.205 20 P CA -0.169 62.970 63.100 0.065 0.000 0.771 20 P CB 0.509 32.239 31.700 0.049 0.000 0.858 21 E N 1.772 122.013 120.200 0.069 0.000 2.313 21 E HA 0.392 4.742 4.350 0.000 0.000 0.276 21 E C -0.574 176.080 176.600 0.090 0.000 1.031 21 E CA -0.154 56.249 56.400 0.005 0.000 0.857 21 E CB 0.300 29.968 29.700 -0.053 0.000 1.040 21 E HN 0.398 nan 8.360 nan 0.000 0.408 22 F N 0.890 120.787 119.950 -0.088 0.000 2.686 22 F HA 0.631 5.158 4.527 -0.000 0.000 0.311 22 F C -1.173 174.589 175.800 -0.064 0.000 1.128 22 F CA -1.228 56.726 58.000 -0.076 0.000 0.946 22 F CB 1.158 40.095 39.000 -0.106 0.000 1.336 22 F HN 0.346 nan 8.300 nan 0.000 0.457 23 R N -0.239 120.346 120.500 0.142 0.000 2.734 23 R HA 0.457 4.797 4.340 0.000 0.000 0.271 23 R C -3.097 173.294 176.300 0.152 0.000 1.021 23 R CA -1.921 54.214 56.100 0.058 0.000 0.893 23 R CB 0.799 31.082 30.300 -0.029 0.000 1.244 23 R HN 0.350 nan 8.270 nan 0.000 0.464 24 P HA -0.207 nan 4.420 nan 0.000 0.042 24 P C 0.147 177.494 177.300 0.078 0.000 0.711 24 P CA 1.891 65.046 63.100 0.092 0.000 1.000 24 P CB -0.636 31.090 31.700 0.043 0.000 1.820 25 G N -1.026 107.836 108.800 0.103 0.000 2.850 25 G HA2 0.081 4.041 3.960 0.000 0.000 0.207 25 G HA3 0.081 4.041 3.960 0.000 0.000 0.207 25 G C 0.287 175.219 174.900 0.053 0.000 1.174 25 G CA 0.386 45.529 45.100 0.072 0.000 0.844 25 G HN 0.300 nan 8.290 nan 0.000 0.635 26 D N -0.431 120.000 120.400 0.052 0.000 4.455 26 D HA -0.038 4.602 4.640 0.000 0.000 0.107 26 D C 0.224 176.514 176.300 -0.015 0.000 0.573 26 D CA 0.111 54.123 54.000 0.020 0.000 0.735 26 D CB -0.905 39.902 40.800 0.011 0.000 1.581 26 D HN 0.249 nan 8.370 nan 0.000 0.381 27 T N -0.771 113.742 114.554 -0.069 0.000 2.667 27 T HA 0.496 4.846 4.350 0.000 0.000 0.305 27 T C 0.089 174.748 174.700 -0.069 0.000 1.022 27 T CA 0.260 62.258 62.100 -0.169 0.000 0.995 27 T CB 0.899 69.453 68.868 -0.524 0.000 1.026 27 T HN -0.025 nan 8.240 nan 0.000 0.527 28 V N 2.984 122.858 119.914 -0.067 0.000 3.055 28 V HA 0.467 4.587 4.120 0.000 0.000 0.249 28 V C -0.417 175.685 176.094 0.012 0.000 1.006 28 V CA -0.710 61.600 62.300 0.017 0.000 0.960 28 V CB 1.309 33.127 31.823 -0.008 0.000 1.030 28 V HN 0.933 nan 8.190 nan 0.000 0.508 29 R N 1.613 122.142 120.500 0.049 0.000 2.829 29 R HA 0.773 5.113 4.340 0.000 0.000 0.267 29 R C -1.093 175.195 176.300 -0.020 0.000 1.051 29 R CA -0.308 55.794 56.100 0.004 0.000 0.927 29 R CB 1.855 32.128 30.300 -0.045 0.000 1.292 29 R HN 0.523 nan 8.270 nan 0.000 0.445 30 V N 0.720 120.616 119.914 -0.031 0.000 2.432 30 V HA 0.575 4.695 4.120 0.000 0.000 0.275 30 V C 0.715 176.816 176.094 0.012 0.000 1.043 30 V CA -0.211 62.085 62.300 -0.007 0.000 0.925 30 V CB 0.896 32.723 31.823 0.006 0.000 0.985 30 V HN 0.845 nan 8.190 nan 0.000 0.466 31 S N 4.386 120.082 115.700 -0.008 0.000 2.329 31 S HA 0.398 4.868 4.470 0.000 0.000 0.234 31 S C 0.713 175.458 174.600 0.243 0.000 1.288 31 S CA 0.750 58.945 58.200 -0.009 0.000 0.988 31 S CB -0.060 62.819 63.200 -0.534 0.000 0.924 31 S HN 0.936 nan 8.310 nan 0.000 0.479 32 Y N -2.260 118.032 120.300 -0.014 0.000 3.326 32 Y HA 0.510 5.060 4.550 0.000 0.000 0.172 32 Y C -0.496 175.411 175.900 0.012 0.000 0.896 32 Y CA -1.141 56.958 58.100 -0.002 0.000 1.808 32 Y CB -0.080 38.381 38.460 0.002 0.000 1.427 32 Y HN 0.307 nan 8.280 nan 0.000 0.334 33 K N 1.559 121.953 120.400 -0.009 0.000 6.595 33 K HA -0.034 4.286 4.320 0.000 0.000 0.817 33 K C -1.440 175.177 176.600 0.027 0.000 2.257 33 K CA 0.295 56.556 56.287 -0.044 0.000 1.680 33 K CB -1.151 31.309 32.500 -0.067 0.000 2.220 33 K HN 0.296 nan 8.250 nan 0.000 0.275 34 V N 4.007 123.938 119.914 0.029 0.000 2.513 34 V HA 0.778 4.898 4.120 0.000 0.000 0.299 34 V C 0.675 176.778 176.094 0.016 0.000 1.035 34 V CA -0.158 62.162 62.300 0.034 0.000 0.889 34 V CB 1.913 33.765 31.823 0.049 0.000 0.988 34 V HN 0.874 nan 8.190 nan 0.000 0.440 35 K N 1.700 122.109 120.400 0.014 0.000 2.236 35 K HA 0.359 4.679 4.320 0.000 0.000 0.282 35 K C 0.177 176.783 176.600 0.009 0.000 0.612 35 K CA -0.540 55.752 56.287 0.009 0.000 0.506 35 K CB 0.479 32.981 32.500 0.002 0.000 1.366 35 K HN 0.224 nan 8.250 nan 0.000 0.416 36 E N 0.413 120.617 120.200 0.006 0.000 2.960 36 E HA -0.313 4.037 4.350 0.000 0.000 0.268 36 E C 0.736 177.341 176.600 0.008 0.000 1.104 36 E CA 1.233 57.636 56.400 0.006 0.000 0.773 36 E CB -1.589 28.114 29.700 0.006 0.000 1.383 36 E HN 0.883 nan 8.360 nan 0.000 0.451 37 G N -0.078 108.727 108.800 0.009 0.000 2.228 37 G HA2 -0.417 3.543 3.960 0.000 0.000 0.270 37 G HA3 -0.417 3.543 3.960 0.000 0.000 0.270 37 G C 0.090 174.997 174.900 0.012 0.000 0.976 37 G CA 0.915 46.021 45.100 0.010 0.000 0.636 37 G HN 0.642 nan 8.290 nan 0.000 0.542 38 N N -1.396 117.312 118.700 0.014 0.000 2.525 38 N HA 0.631 5.371 4.740 0.000 0.000 0.288 38 N C 0.563 176.086 175.510 0.022 0.000 1.242 38 N CA -1.051 52.010 53.050 0.017 0.000 0.905 38 N CB 0.841 39.338 38.487 0.016 0.000 1.258 38 N HN 0.178 nan 8.380 nan 0.000 0.551 39 R N -0.593 119.923 120.500 0.028 0.000 2.509 39 R HA 0.166 4.506 4.340 0.000 0.000 0.300 39 R C 0.222 176.548 176.300 0.043 0.000 0.985 39 R CA -0.214 55.909 56.100 0.038 0.000 1.092 39 R CB 0.456 30.782 30.300 0.043 0.000 1.237 39 R HN 0.675 nan 8.270 nan 0.000 0.546 40 T N -1.067 113.507 114.554 0.033 0.000 2.924 40 T HA 0.339 4.689 4.350 0.000 0.000 0.301 40 T C 0.202 174.918 174.700 0.027 0.000 1.120 40 T CA -0.761 61.359 62.100 0.034 0.000 0.940 40 T CB 0.742 69.626 68.868 0.026 0.000 1.591 40 T HN 0.034 nan 8.240 nan 0.000 0.578 41 R N 0.850 121.363 120.500 0.022 0.000 1.527 41 R HA -0.123 4.217 4.340 0.000 0.000 0.409 41 R C -0.723 175.584 176.300 0.013 0.000 1.220 41 R CA 0.049 56.157 56.100 0.013 0.000 0.785 41 R CB -1.770 28.533 30.300 0.005 0.000 2.676 41 R HN 0.941 nan 8.270 nan 0.000 0.498 42 I N 1.034 121.614 120.570 0.016 0.000 2.496 42 I HA 0.366 4.536 4.170 0.000 0.000 0.285 42 I C 0.460 176.575 176.117 -0.002 0.000 1.080 42 I CA -0.337 60.971 61.300 0.014 0.000 1.404 42 I CB 1.257 39.272 38.000 0.024 0.000 1.403 42 I HN 0.535 nan 8.210 nan 0.000 0.539 43 Q N 4.806 124.591 119.800 -0.024 0.000 2.306 43 Q HA 0.333 4.673 4.340 0.000 0.000 0.265 43 Q C -1.414 174.596 176.000 0.016 0.000 1.022 43 Q CA -0.811 54.986 55.803 -0.010 0.000 0.853 43 Q CB 1.981 30.702 28.738 -0.028 0.000 1.327 43 Q HN 0.677 nan 8.270 nan 0.000 0.449 44 D N 2.956 123.378 120.400 0.038 0.000 2.233 44 D HA 0.263 4.903 4.640 0.000 0.000 0.240 44 D C -1.513 174.854 176.300 0.111 0.000 1.074 44 D CA 0.021 54.054 54.000 0.055 0.000 0.838 44 D CB 0.822 41.633 40.800 0.018 0.000 1.124 44 D HN 0.410 nan 8.370 nan 0.000 0.475 45 F N 2.093 122.053 119.950 0.017 0.000 2.434 45 F HA 0.195 4.722 4.527 0.000 0.000 0.355 45 F C -0.125 175.716 175.800 0.067 0.000 1.115 45 F CA -0.781 57.259 58.000 0.067 0.000 1.010 45 F CB 1.202 40.302 39.000 0.167 0.000 1.234 45 F HN 0.154 nan 8.300 nan 0.000 0.439 46 E N 4.995 125.046 120.200 -0.247 0.000 2.114 46 E HA 0.664 5.014 4.350 0.000 0.000 0.266 46 E C -0.594 175.902 176.600 -0.173 0.000 0.896 46 E CA -0.527 55.803 56.400 -0.118 0.000 0.750 46 E CB 1.096 30.724 29.700 -0.121 0.000 1.121 46 E HN 0.817 nan 8.360 nan 0.000 0.413 47 G N 3.045 111.848 108.800 0.005 0.000 2.721 47 G HA2 0.463 4.423 3.960 0.000 0.000 0.296 47 G HA3 0.463 4.423 3.960 0.000 0.000 0.296 47 G C -1.226 173.710 174.900 0.060 0.000 1.383 47 G CA -0.919 44.195 45.100 0.024 0.000 0.788 47 G HN 0.432 nan 8.290 nan 0.000 0.500 48 I N 0.433 121.034 120.570 0.051 0.000 2.472 48 I HA 0.338 4.508 4.170 0.000 0.000 0.290 48 I C 0.748 176.921 176.117 0.094 0.000 1.016 48 I CA -0.698 60.630 61.300 0.047 0.000 1.348 48 I CB 1.856 39.861 38.000 0.007 0.000 1.417 48 I HN 0.259 nan 8.210 nan 0.000 0.521 49 V N 7.161 127.147 119.914 0.119 0.000 2.387 49 V HA 0.154 4.274 4.120 0.000 0.000 0.260 49 V C 0.873 177.027 176.094 0.100 0.000 1.054 49 V CA 0.182 62.594 62.300 0.188 0.000 0.967 49 V CB 0.109 32.123 31.823 0.319 0.000 1.036 49 V HN 0.674 nan 8.190 nan 0.000 0.481 50 I N 5.721 126.323 120.570 0.053 0.000 2.761 50 I HA 0.250 4.420 4.170 0.000 0.000 0.261 50 I C 1.192 177.241 176.117 -0.114 0.000 1.198 50 I CA 0.920 62.185 61.300 -0.058 0.000 1.482 50 I CB -0.484 37.486 38.000 -0.050 0.000 1.100 50 I HN 0.884 nan 8.210 nan 0.000 0.445 51 R N 0.170 120.668 120.500 -0.004 0.000 3.513 51 R HA 0.287 4.627 4.340 0.000 0.000 0.243 51 R C -2.238 174.131 176.300 0.114 0.000 1.033 51 R CA -0.461 55.627 56.100 -0.021 0.000 1.083 51 R CB 0.343 30.553 30.300 -0.150 0.000 1.246 51 R HN 0.005 nan 8.270 nan 0.000 0.526 52 I N 3.866 124.494 120.570 0.095 0.000 2.608 52 I HA 0.566 4.736 4.170 0.000 0.000 0.295 52 I C -0.466 175.687 176.117 0.061 0.000 1.049 52 I CA -0.974 60.403 61.300 0.128 0.000 1.063 52 I CB 2.100 40.119 38.000 0.031 0.000 1.248 52 I HN 0.573 nan 8.210 nan 0.000 0.424 53 R N 6.189 126.733 120.500 0.072 0.000 2.508 53 R HA 0.521 4.861 4.340 0.000 0.000 0.283 53 R C -1.893 174.434 176.300 0.046 0.000 1.120 53 R CA -0.772 55.358 56.100 0.049 0.000 0.958 53 R CB 1.663 31.996 30.300 0.055 0.000 1.215 53 R HN 0.701 nan 8.270 nan 0.000 0.427 54 R N 2.525 123.043 120.500 0.031 0.000 2.460 54 R HA 0.348 4.688 4.340 0.000 0.000 0.303 54 R C -0.205 176.113 176.300 0.030 0.000 0.968 54 R CA -0.888 55.230 56.100 0.030 0.000 0.889 54 R CB 1.202 31.512 30.300 0.016 0.000 1.123 54 R HN 0.617 nan 8.270 nan 0.000 0.455 55 N N 0.981 119.702 118.700 0.036 0.000 2.604 55 N HA 0.142 4.882 4.740 0.000 0.000 0.284 55 N C 0.078 175.621 175.510 0.055 0.000 1.716 55 N CA 0.725 53.797 53.050 0.036 0.000 0.859 55 N CB 0.711 39.213 38.487 0.025 0.000 1.403 55 N HN 0.903 nan 8.380 nan 0.000 0.501 56 G N 1.109 109.950 108.800 0.068 0.000 2.536 56 G HA2 -0.348 3.613 3.960 0.000 0.000 0.277 56 G HA3 -0.348 3.613 3.960 0.000 0.000 0.277 56 G C 0.375 175.364 174.900 0.150 0.000 1.155 56 G CA 0.049 45.210 45.100 0.102 0.000 0.960 56 G HN 0.410 nan 8.290 nan 0.000 0.544 57 F N 3.555 123.485 119.950 -0.034 0.000 2.460 57 F HA 0.182 4.709 4.527 0.000 0.000 0.292 57 F C 2.059 177.825 175.800 -0.058 0.000 1.280 57 F CA 1.523 59.436 58.000 -0.144 0.000 1.306 57 F CB 0.029 38.935 39.000 -0.156 0.000 1.316 57 F HN 1.117 nan 8.300 nan 0.000 0.523 58 N N 0.371 118.513 118.700 -0.930 0.000 2.675 58 N HA -0.298 4.442 4.740 0.000 0.000 0.252 58 N C -0.487 174.938 175.510 -0.143 0.000 1.008 58 N CA 0.328 53.074 53.050 -0.507 0.000 0.779 58 N CB -2.036 36.216 38.487 -0.391 0.000 0.954 58 N HN 0.652 nan 8.380 nan 0.000 0.541 59 T N -0.755 113.780 114.554 -0.033 0.000 2.845 59 T HA 0.422 4.772 4.350 0.000 0.000 0.288 59 T C 0.340 175.107 174.700 0.112 0.000 0.980 59 T CA 0.155 62.284 62.100 0.048 0.000 1.071 59 T CB 1.733 70.646 68.868 0.074 0.000 0.941 59 T HN 0.345 nan 8.240 nan 0.000 0.487 60 T N 2.180 116.801 114.554 0.112 0.000 2.887 60 T HA 0.723 5.073 4.350 0.000 0.000 0.288 60 T C -0.485 174.356 174.700 0.235 0.000 1.021 60 T CA -1.059 61.134 62.100 0.156 0.000 1.000 60 T CB 1.085 69.963 68.868 0.017 0.000 1.034 60 T HN 0.753 nan 8.240 nan 0.000 0.467 61 F N 0.071 120.091 119.950 0.118 0.000 2.522 61 F HA 0.826 5.353 4.527 0.000 0.000 0.324 61 F C -0.019 175.825 175.800 0.073 0.000 1.077 61 F CA -0.970 57.116 58.000 0.143 0.000 0.944 61 F CB 1.881 41.077 39.000 0.327 0.000 1.175 61 F HN 0.802 nan 8.300 nan 0.000 0.468 62 T N 1.291 115.842 114.554 -0.006 0.000 2.856 62 T HA 0.689 5.039 4.350 0.000 0.000 0.283 62 T C -1.244 173.457 174.700 0.002 0.000 1.008 62 T CA -0.679 61.308 62.100 -0.188 0.000 0.997 62 T CB 1.556 70.347 68.868 -0.127 0.000 0.992 62 T HN 1.393 nan 8.240 nan 0.000 0.454 63 V N 3.611 123.495 119.914 -0.051 0.000 2.709 63 V HA 0.869 4.989 4.120 0.000 0.000 0.308 63 V C -0.810 175.419 176.094 0.225 0.000 1.062 63 V CA -1.033 61.366 62.300 0.164 0.000 0.901 63 V CB 1.867 33.900 31.823 0.351 0.000 1.003 63 V HN 1.340 nan 8.190 nan 0.000 0.425 64 R N 4.498 125.112 120.500 0.190 0.000 2.670 64 R HA 0.870 5.210 4.340 0.000 0.000 0.289 64 R C -1.253 175.100 176.300 0.089 0.000 0.965 64 R CA -0.739 55.457 56.100 0.161 0.000 0.899 64 R CB 2.174 32.515 30.300 0.068 0.000 1.173 64 R HN 0.784 nan 8.270 nan 0.000 0.456 65 K N 1.888 122.307 120.400 0.031 0.000 2.466 65 K HA 0.448 4.768 4.320 0.000 0.000 0.277 65 K C -1.886 174.674 176.600 -0.066 0.000 1.039 65 K CA -0.775 55.457 56.287 -0.092 0.000 0.904 65 K CB 2.303 34.625 32.500 -0.296 0.000 1.506 65 K HN 0.355 nan 8.250 nan 0.000 0.441 66 V N 1.814 121.674 119.914 -0.091 0.000 2.326 66 V HA 0.410 4.530 4.120 0.000 0.000 0.281 66 V C -0.622 175.419 176.094 -0.087 0.000 1.015 66 V CA -0.789 61.473 62.300 -0.062 0.000 0.823 66 V CB 1.028 32.817 31.823 -0.057 0.000 1.009 66 V HN 0.681 nan 8.190 nan 0.000 0.436 67 S N 5.614 121.301 115.700 -0.022 0.000 2.399 67 S HA 0.593 5.063 4.470 0.000 0.000 0.301 67 S C -0.209 174.511 174.600 0.200 0.000 1.093 67 S CA -0.094 58.138 58.200 0.053 0.000 1.077 67 S CB -0.422 62.860 63.200 0.138 0.000 0.980 67 S HN 0.572 nan 8.310 nan 0.000 0.494 68 Y N 1.555 121.835 120.300 -0.033 0.000 3.188 68 Y HA -0.355 4.195 4.550 0.000 0.000 0.372 68 Y C 1.831 177.720 175.900 -0.018 0.000 1.057 68 Y CA 1.225 59.312 58.100 -0.023 0.000 1.371 68 Y CB -1.432 37.018 38.460 -0.017 0.000 0.965 68 Y HN 0.660 nan 8.280 nan 0.000 0.588 69 G N -0.175 108.719 108.800 0.157 0.000 2.621 69 G HA2 0.128 4.088 3.960 0.000 0.000 0.215 69 G HA3 0.128 4.088 3.960 0.000 0.000 0.215 69 G C -0.201 174.728 174.900 0.049 0.000 1.127 69 G CA 1.189 46.331 45.100 0.070 0.000 0.747 69 G HN 0.486 nan 8.290 nan 0.000 0.561 70 V N -0.588 119.364 119.914 0.064 0.000 2.656 70 V HA 0.716 4.836 4.120 0.000 0.000 0.307 70 V C 0.652 176.770 176.094 0.039 0.000 1.051 70 V CA -0.775 61.553 62.300 0.048 0.000 0.893 70 V CB 1.515 33.372 31.823 0.057 0.000 0.999 70 V HN 0.166 nan 8.190 nan 0.000 0.426 71 G N 2.126 110.942 108.800 0.028 0.000 2.476 71 G HA2 0.587 4.547 3.960 0.000 0.000 0.269 71 G HA3 0.587 4.547 3.960 0.000 0.000 0.269 71 G C -0.811 174.118 174.900 0.049 0.000 1.195 71 G CA -0.315 44.800 45.100 0.026 0.000 0.843 71 G HN 0.720 nan 8.290 nan 0.000 0.545 72 V N 1.092 121.052 119.914 0.077 0.000 2.841 72 V HA 0.480 4.600 4.120 0.000 0.000 0.310 72 V C -0.566 175.642 176.094 0.189 0.000 1.090 72 V CA -0.971 61.409 62.300 0.132 0.000 0.930 72 V CB 2.010 33.954 31.823 0.202 0.000 1.014 72 V HN 0.836 nan 8.190 nan 0.000 0.425 73 E N 3.208 123.467 120.200 0.098 0.000 2.199 73 E HA 0.641 4.991 4.350 0.000 0.000 0.269 73 E C -1.110 175.382 176.600 -0.180 0.000 0.899 73 E CA -1.006 55.407 56.400 0.022 0.000 0.772 73 E CB 2.750 32.440 29.700 -0.016 0.000 1.155 73 E HN 0.370 nan 8.360 nan 0.000 0.408 74 R N 2.128 122.352 120.500 -0.460 0.000 2.670 74 R HA 0.560 4.901 4.340 0.000 0.000 0.289 74 R C -0.633 175.041 176.300 -1.043 0.000 0.965 74 R CA -0.734 54.806 56.100 -0.934 0.000 0.899 74 R CB 1.555 30.832 30.300 -1.706 0.000 1.173 74 R HN 0.567 nan 8.270 nan 0.000 0.456 75 I N 3.524 123.510 120.570 -0.975 0.000 2.406 75 I HA 0.407 4.577 4.170 0.000 0.000 0.290 75 I C -0.647 174.952 176.117 -0.864 0.000 0.999 75 I CA -0.556 60.267 61.300 -0.794 0.000 1.124 75 I CB 1.186 38.952 38.000 -0.390 0.000 1.289 75 I HN 0.353 nan 8.210 nan 0.000 0.441 76 F N 6.214 125.819 119.950 -0.576 0.000 2.518 76 F HA 0.356 4.883 4.527 0.000 0.000 0.323 76 F C -1.687 173.973 175.800 -0.234 0.000 1.129 76 F CA -1.814 55.900 58.000 -0.476 0.000 0.920 76 F CB 1.794 40.368 39.000 -0.710 0.000 1.160 76 F HN 0.260 nan 8.300 nan 0.000 0.440 77 P HA -0.210 nan 4.420 nan 0.000 0.219 77 P C 1.137 178.588 177.300 0.251 0.000 1.145 77 P CA 1.544 64.704 63.100 0.099 0.000 0.813 77 P CB 0.215 31.930 31.700 0.024 0.000 0.771 78 L N -4.306 117.145 121.223 0.381 0.000 4.696 78 L HA -0.254 4.086 4.340 0.000 0.000 0.425 78 L C -1.015 175.690 176.870 -0.275 0.000 1.115 78 L CA 0.645 55.613 54.840 0.213 0.000 0.996 78 L CB -1.542 40.631 42.059 0.189 0.000 2.077 78 L HN 0.291 nan 8.230 nan 0.000 0.792 79 H N -1.940 117.173 119.070 0.072 0.000 3.224 79 H HA 0.583 5.139 4.556 0.000 0.000 0.331 79 H C 0.252 175.581 175.328 0.001 0.000 1.002 79 H CA 0.323 56.410 56.048 0.065 0.000 1.473 79 H CB 1.719 31.566 29.762 0.142 0.000 1.830 79 H HN 0.113 nan 8.280 nan 0.000 0.485 80 S N 2.539 118.270 115.700 0.052 0.000 1.188 80 S HA -0.110 4.360 4.470 0.000 0.000 0.254 80 S C -1.900 172.638 174.600 -0.103 0.000 0.544 80 S CA 0.228 58.433 58.200 0.007 0.000 0.919 80 S CB -1.590 61.638 63.200 0.047 0.000 0.744 80 S HN 0.532 nan 8.310 nan 0.000 0.488 81 P HA 0.521 nan 4.420 nan 0.000 0.227 81 P C -1.267 175.930 177.300 -0.171 0.000 1.801 81 P CA 0.078 62.995 63.100 -0.305 0.000 0.971 81 P CB -0.184 31.152 31.700 -0.606 0.000 1.653 82 L N 0.266 121.427 121.223 -0.105 0.000 2.298 82 L HA 0.386 4.726 4.340 0.000 0.000 0.284 82 L C 1.408 178.274 176.870 -0.007 0.000 1.013 82 L CA -0.552 54.269 54.840 -0.032 0.000 0.824 82 L CB 0.897 42.911 42.059 -0.075 0.000 1.221 82 L HN -0.022 nan 8.230 nan 0.000 0.418 83 I N 1.015 121.594 120.570 0.016 0.000 3.527 83 I HA 0.083 4.253 4.170 0.000 0.000 0.210 83 I C 0.866 176.979 176.117 -0.005 0.000 1.029 83 I CA -0.228 61.077 61.300 0.010 0.000 1.433 83 I CB -0.386 37.625 38.000 0.018 0.000 1.300 83 I HN 0.676 nan 8.210 nan 0.000 0.418 84 Q N 1.441 121.237 119.800 -0.007 0.000 2.535 84 Q HA 0.145 4.485 4.340 0.000 0.000 0.228 84 Q C -0.093 175.886 176.000 -0.035 0.000 1.062 84 Q CA -0.401 55.391 55.803 -0.018 0.000 0.967 84 Q CB 0.851 29.580 28.738 -0.015 0.000 1.273 84 Q HN 0.557 nan 8.270 nan 0.000 0.554 85 K N 0.666 121.036 120.400 -0.051 0.000 2.665 85 K HA 0.279 4.599 4.320 0.000 0.000 0.194 85 K C -0.384 176.148 176.600 -0.113 0.000 1.135 85 K CA -0.266 55.968 56.287 -0.089 0.000 1.089 85 K CB 0.624 33.060 32.500 -0.106 0.000 0.817 85 K HN 0.813 nan 8.250 nan 0.000 0.506 86 I N 2.883 123.411 120.570 -0.070 0.000 2.752 86 I HA -0.083 4.087 4.170 0.000 0.000 0.287 86 I C -0.174 175.899 176.117 -0.073 0.000 1.188 86 I CA 0.385 61.650 61.300 -0.059 0.000 1.427 86 I CB 0.441 38.421 38.000 -0.033 0.000 1.365 86 I HN 0.315 nan 8.210 nan 0.000 0.585 87 D N 6.367 126.729 120.400 -0.064 0.000 2.326 87 D HA 0.325 4.965 4.640 0.000 0.000 0.251 87 D C 0.364 176.642 176.300 -0.036 0.000 1.023 87 D CA -0.477 53.481 54.000 -0.069 0.000 0.966 87 D CB 1.606 42.369 40.800 -0.061 0.000 1.156 87 D HN 0.405 nan 8.370 nan 0.000 0.494 88 I N -0.247 120.304 120.570 -0.031 0.000 3.341 88 I HA 0.096 4.266 4.170 0.000 0.000 0.243 88 I C 0.073 176.184 176.117 -0.011 0.000 1.094 88 I CA 0.031 61.318 61.300 -0.021 0.000 1.507 88 I CB 0.428 38.414 38.000 -0.023 0.000 1.441 88 I HN 0.197 nan 8.210 nan 0.000 0.465 89 V N 2.100 122.011 119.914 -0.005 0.000 2.357 89 V HA 0.229 4.349 4.120 0.000 0.000 0.281 89 V C -0.117 175.986 176.094 0.014 0.000 1.015 89 V CA -0.467 61.835 62.300 0.003 0.000 0.827 89 V CB 1.097 32.922 31.823 0.002 0.000 1.018 89 V HN 0.313 nan 8.190 nan 0.000 0.432 90 Q N 4.572 124.384 119.800 0.020 0.000 2.903 90 Q HA 0.099 4.439 4.340 0.000 0.000 0.243 90 Q C 0.923 176.940 176.000 0.030 0.000 1.366 90 Q CA 0.139 55.962 55.803 0.034 0.000 0.898 90 Q CB 0.027 28.788 28.738 0.038 0.000 1.718 90 Q HN 0.837 nan 8.270 nan 0.000 0.557 91 R N -1.422 119.096 120.500 0.029 0.000 2.647 91 R HA 0.695 5.035 4.340 0.000 0.000 0.124 91 R C 1.092 177.413 176.300 0.035 0.000 1.294 91 R CA -0.024 56.092 56.100 0.027 0.000 1.060 91 R CB -0.346 29.966 30.300 0.021 0.000 1.282 91 R HN 0.182 nan 8.270 nan 0.000 0.430 92 G N -0.006 108.816 108.800 0.035 0.000 2.708 92 G HA2 -0.454 3.506 3.960 0.000 0.000 0.229 92 G HA3 -0.454 3.506 3.960 0.000 0.000 0.229 92 G C 0.888 175.818 174.900 0.050 0.000 1.236 92 G CA 1.296 46.423 45.100 0.045 0.000 0.749 92 G HN 0.839 nan 8.290 nan 0.000 0.515 93 R N -0.520 120.005 120.500 0.041 0.000 1.252 93 R HA -0.198 4.142 4.340 0.000 0.000 0.031 93 R C 1.151 177.480 176.300 0.047 0.000 0.958 93 R CA 3.325 59.448 56.100 0.038 0.000 1.965 93 R CB -1.855 28.466 30.300 0.034 0.000 0.201 93 R HN 2.786 nan 8.270 nan 0.000 0.724 94 A N 0.203 123.063 122.820 0.067 0.000 2.277 94 A HA -0.186 4.134 4.320 0.000 0.000 0.627 94 A C 0.562 178.185 177.584 0.064 0.000 0.242 94 A CA 1.154 53.244 52.037 0.089 0.000 0.209 94 A CB -0.324 18.724 19.000 0.081 0.000 3.637 94 A HN 0.549 nan 8.150 nan 0.000 0.501 95 R N 1.481 122.018 120.500 0.062 0.000 2.317 95 R HA 0.064 4.404 4.340 0.000 0.000 0.208 95 R C 0.986 177.305 176.300 0.031 0.000 0.914 95 R CA 1.193 57.310 56.100 0.030 0.000 1.060 95 R CB 0.036 30.338 30.300 0.003 0.000 1.015 95 R HN 0.926 nan 8.270 nan 0.000 0.498 96 R N -2.231 118.304 120.500 0.059 0.000 2.831 96 R HA 0.685 5.025 4.340 0.000 0.000 0.266 96 R C -0.050 176.281 176.300 0.052 0.000 1.051 96 R CA -0.340 55.793 56.100 0.055 0.000 0.943 96 R CB 0.853 31.195 30.300 0.071 0.000 1.228 96 R HN -0.185 nan 8.270 nan 0.000 0.467 97 A N 1.194 124.032 122.820 0.030 0.000 1.903 97 A HA 0.156 4.476 4.320 0.000 0.000 0.217 97 A C 0.001 177.558 177.584 -0.047 0.000 1.387 97 A CA 0.642 52.680 52.037 0.002 0.000 0.604 97 A CB -0.402 18.601 19.000 0.004 0.000 1.043 97 A HN 0.493 nan 8.150 nan 0.000 0.481 98 K N 1.265 121.611 120.400 -0.090 0.000 2.379 98 K HA 0.333 4.654 4.320 0.000 0.000 0.284 98 K C -0.894 175.537 176.600 -0.282 0.000 1.044 98 K CA -0.109 55.984 56.287 -0.323 0.000 0.974 98 K CB 0.336 32.610 32.500 -0.377 0.000 0.962 98 K HN 0.399 nan 8.250 nan 0.000 0.474 99 L N 0.652 121.661 121.223 -0.356 0.000 2.892 99 L HA 0.345 4.685 4.340 0.000 0.000 0.251 99 L C 0.222 176.899 176.870 -0.322 0.000 1.339 99 L CA -0.440 54.306 54.840 -0.157 0.000 0.900 99 L CB -0.535 41.475 42.059 -0.082 0.000 1.246 99 L HN 0.387 nan 8.230 nan 0.000 0.524 100 Y N -0.146 120.145 120.300 -0.015 0.000 2.465 100 Y HA -0.218 4.332 4.550 -0.000 0.000 0.289 100 Y C 2.132 177.992 175.900 -0.067 0.000 1.150 100 Y CA 1.376 59.450 58.100 -0.044 0.000 1.293 100 Y CB -0.756 37.718 38.460 0.023 0.000 0.977 100 Y HN 0.585 nan 8.280 nan 0.000 0.556 101 F N 0.538 120.578 119.950 0.151 0.000 2.307 101 F HA -0.203 4.324 4.527 0.000 0.000 0.301 101 F C 1.924 177.767 175.800 0.072 0.000 1.076 101 F CA 0.817 58.877 58.000 0.100 0.000 1.383 101 F CB -1.257 37.784 39.000 0.068 0.000 1.055 101 F HN 0.164 nan 8.300 nan 0.000 0.526 102 I N 0.391 120.629 120.570 -0.554 0.000 2.546 102 I HA -0.109 4.061 4.170 0.000 0.000 0.255 102 I C 2.210 178.272 176.117 -0.092 0.000 1.163 102 I CA 0.825 61.919 61.300 -0.345 0.000 1.457 102 I CB -0.457 37.276 38.000 -0.445 0.000 1.092 102 I HN 0.093 nan 8.210 nan 0.000 0.434 103 R N 1.668 122.141 120.500 -0.045 0.000 2.070 103 R HA -0.088 4.252 4.340 0.000 0.000 0.233 103 R C 1.949 178.264 176.300 0.024 0.000 1.137 103 R CA 1.831 57.932 56.100 0.002 0.000 0.945 103 R CB -1.077 29.239 30.300 0.027 0.000 0.845 103 R HN 0.384 nan 8.270 nan 0.000 0.430 104 N N 0.438 119.168 118.700 0.051 0.000 2.443 104 N HA -0.042 4.698 4.740 0.000 0.000 0.184 104 N C -0.062 175.482 175.510 0.058 0.000 1.037 104 N CA 0.997 54.082 53.050 0.058 0.000 0.896 104 N CB 0.262 38.797 38.487 0.079 0.000 0.959 104 N HN 0.213 nan 8.380 nan 0.000 0.442 105 L N 0.275 121.537 121.223 0.065 0.000 2.491 105 L HA 0.125 4.465 4.340 0.000 0.000 0.260 105 L C -0.661 176.245 176.870 0.061 0.000 1.200 105 L CA -0.341 54.539 54.840 0.067 0.000 0.882 105 L CB 1.049 43.163 42.059 0.091 0.000 1.058 105 L HN -0.094 nan 8.230 nan 0.000 0.487 106 S N -0.382 115.337 115.700 0.031 0.000 2.718 106 S HA 0.947 5.417 4.470 0.000 0.000 0.300 106 S C -0.369 174.242 174.600 0.017 0.000 1.117 106 S CA 0.292 58.502 58.200 0.015 0.000 1.002 106 S CB 2.816 66.013 63.200 -0.005 0.000 1.092 106 S HN 0.678 nan 8.310 nan 0.000 0.542 107 D N 1.155 121.561 120.400 0.010 0.000 5.497 107 D HA -0.149 4.491 4.640 0.000 0.000 0.316 107 D C 0.975 177.278 176.300 0.006 0.000 1.927 107 D CA 0.232 54.236 54.000 0.006 0.000 0.796 107 D CB -0.945 39.862 40.800 0.012 0.000 2.658 107 D HN 0.649 nan 8.370 nan 0.000 0.491 108 R N 1.278 121.785 120.500 0.012 0.000 2.146 108 R HA 0.314 4.654 4.340 0.000 0.000 0.206 108 R C 1.845 178.161 176.300 0.026 0.000 1.049 108 R CA 0.959 57.067 56.100 0.014 0.000 1.029 108 R CB -0.210 30.097 30.300 0.011 0.000 0.949 108 R HN 0.274 nan 8.270 nan 0.000 0.471 109 E N 1.270 121.490 120.200 0.034 0.000 2.147 109 E HA -0.211 4.139 4.350 0.000 0.000 0.199 109 E C 1.826 178.468 176.600 0.071 0.000 1.005 109 E CA 1.662 58.093 56.400 0.052 0.000 0.810 109 E CB -0.107 29.629 29.700 0.061 0.000 0.736 109 E HN 0.360 nan 8.360 nan 0.000 0.460 110 I N 1.204 121.809 120.570 0.058 0.000 2.076 110 I HA -0.300 3.870 4.170 0.000 0.000 0.237 110 I C 2.348 178.496 176.117 0.052 0.000 1.059 110 I CA 1.664 62.997 61.300 0.056 0.000 1.317 110 I CB -1.087 36.922 38.000 0.015 0.000 1.037 110 I HN 0.196 nan 8.210 nan 0.000 0.398 111 R N 1.453 121.971 120.500 0.031 0.000 2.355 111 R HA -0.165 4.175 4.340 0.000 0.000 0.219 111 R C 1.932 178.252 176.300 0.033 0.000 1.107 111 R CA 1.205 57.320 56.100 0.026 0.000 1.021 111 R CB -0.605 29.703 30.300 0.013 0.000 0.852 111 R HN 0.525 nan 8.270 nan 0.000 0.475 112 R N 0.583 121.108 120.500 0.041 0.000 2.282 112 R HA 0.193 4.534 4.340 0.000 0.000 0.195 112 R C 1.325 177.657 176.300 0.052 0.000 0.909 112 R CA 0.297 56.421 56.100 0.039 0.000 1.039 112 R CB 0.060 30.379 30.300 0.031 0.000 1.015 112 R HN 0.062 nan 8.270 nan 0.000 0.513 113 K N 0.676 121.126 120.400 0.083 0.000 2.166 113 K HA 0.216 4.536 4.320 0.000 0.000 0.201 113 K C 0.103 176.772 176.600 0.116 0.000 1.052 113 K CA 0.528 56.883 56.287 0.112 0.000 0.969 113 K CB 0.278 32.906 32.500 0.214 0.000 0.761 113 K HN 0.097 nan 8.250 nan 0.000 0.459 114 L N 2.599 123.885 121.223 0.105 0.000 2.407 114 L HA 0.221 4.561 4.340 0.000 0.000 0.261 114 L C 0.826 177.725 176.870 0.049 0.000 1.108 114 L CA -0.619 54.268 54.840 0.078 0.000 0.995 114 L CB 0.254 42.351 42.059 0.063 0.000 1.349 114 L HN 0.080 nan 8.230 nan 0.000 0.423 115 R N 1.960 122.485 120.500 0.043 0.000 2.234 115 R HA 0.507 4.847 4.340 0.000 0.000 0.102 115 R C 0.018 176.334 176.300 0.026 0.000 0.560 115 R CA 0.152 56.270 56.100 0.029 0.000 1.847 115 R CB 0.219 30.534 30.300 0.024 0.000 0.534 115 R HN 0.514 nan 8.270 nan 0.000 0.684 116 A N 0.549 123.382 122.820 0.021 0.000 2.393 116 A HA 0.245 4.565 4.320 0.000 0.000 0.306 116 A C -1.291 176.303 177.584 0.018 0.000 1.050 116 A CA -0.585 51.463 52.037 0.018 0.000 0.724 116 A CB 1.257 20.265 19.000 0.014 0.000 1.248 116 A HN 0.480 nan 8.150 nan 0.000 0.424 117 D N 2.012 122.424 120.400 0.019 0.000 2.494 117 D HA 0.200 4.840 4.640 0.000 0.000 0.217 117 D C 1.182 177.491 176.300 0.015 0.000 1.153 117 D CA -0.092 53.919 54.000 0.018 0.000 0.954 117 D CB 0.310 41.123 40.800 0.022 0.000 1.034 117 D HN 0.573 nan 8.370 nan 0.000 0.518 118 R N 2.212 122.719 120.500 0.012 0.000 2.075 118 R HA -0.111 4.229 4.340 0.000 0.000 0.232 118 R C 2.031 178.336 176.300 0.009 0.000 1.126 118 R CA 0.791 56.896 56.100 0.010 0.000 0.963 118 R CB 0.103 30.408 30.300 0.008 0.000 0.858 118 R HN 0.337 nan 8.270 nan 0.000 0.435 119 K N 0.858 121.263 120.400 0.009 0.000 2.077 119 K HA -0.234 4.086 4.320 0.000 0.000 0.213 119 K C 1.962 178.567 176.600 0.009 0.000 1.051 119 K CA 1.751 58.043 56.287 0.008 0.000 0.929 119 K CB 0.039 32.544 32.500 0.008 0.000 0.715 119 K HN 0.141 nan 8.250 nan 0.000 0.451 120 R N -0.288 120.219 120.500 0.011 0.000 2.156 120 R HA 0.129 4.469 4.340 0.000 0.000 0.207 120 R C 2.398 178.706 176.300 0.013 0.000 1.040 120 R CA 0.339 56.446 56.100 0.013 0.000 1.013 120 R CB -0.020 30.290 30.300 0.016 0.000 0.931 120 R HN 0.216 nan 8.270 nan 0.000 0.465 121 I N 1.737 122.315 120.570 0.013 0.000 2.194 121 I HA -0.297 3.873 4.170 0.000 0.000 0.246 121 I C 1.369 177.491 176.117 0.008 0.000 1.093 121 I CA 1.705 63.012 61.300 0.011 0.000 1.355 121 I CB -0.508 37.498 38.000 0.009 0.000 1.046 121 I HN 0.175 nan 8.210 nan 0.000 0.413 122 D N 0.468 120.873 120.400 0.007 0.000 2.084 122 D HA -0.192 4.448 4.640 0.000 0.000 0.196 122 D C 2.228 178.532 176.300 0.005 0.000 0.985 122 D CA 1.214 55.218 54.000 0.006 0.000 0.826 122 D CB -0.310 40.493 40.800 0.005 0.000 0.978 122 D HN 0.539 nan 8.370 nan 0.000 0.456 123 Q N 0.671 120.474 119.800 0.006 0.000 2.297 123 Q HA -0.158 4.182 4.340 0.000 0.000 0.208 123 Q C 1.030 177.033 176.000 0.006 0.000 0.981 123 Q CA 1.163 56.969 55.803 0.005 0.000 0.876 123 Q CB -0.175 28.566 28.738 0.005 0.000 0.921 123 Q HN 0.158 nan 8.270 nan 0.000 0.446 124 D N 1.115 121.520 120.400 0.008 0.000 2.078 124 D HA -0.123 4.517 4.640 0.000 0.000 0.193 124 D C 2.017 178.320 176.300 0.005 0.000 0.990 124 D CA 1.087 55.092 54.000 0.008 0.000 0.827 124 D CB -0.126 40.679 40.800 0.009 0.000 0.975 124 D HN 0.150 nan 8.370 nan 0.000 0.451 125 R N 0.899 121.402 120.500 0.004 0.000 2.096 125 R HA -0.083 4.257 4.340 0.000 0.000 0.240 125 R C 2.230 178.531 176.300 0.003 0.000 1.139 125 R CA 1.256 57.358 56.100 0.003 0.000 0.952 125 R CB -1.301 29.001 30.300 0.003 0.000 0.854 125 R HN 0.205 nan 8.270 nan 0.000 0.436 126 A N 1.476 124.298 122.820 0.003 0.000 2.042 126 A HA -0.091 4.229 4.320 0.000 0.000 0.222 126 A C 1.496 179.082 177.584 0.002 0.000 1.167 126 A CA 1.519 53.558 52.037 0.003 0.000 0.649 126 A CB -0.452 18.549 19.000 0.003 0.000 0.809 126 A HN 0.347 nan 8.150 nan 0.000 0.457 127 A N 0.716 123.538 122.820 0.003 0.000 3.048 127 A HA 0.425 4.745 4.320 0.000 0.000 0.264 127 A C 0.510 178.095 177.584 0.002 0.000 1.796 127 A CA 0.318 52.356 52.037 0.003 0.000 1.445 127 A CB -0.647 18.355 19.000 0.003 0.000 1.074 127 A HN 0.512 nan 8.150 nan 0.000 0.621 128 E N -0.160 120.041 120.200 0.002 0.000 2.501 128 E HA 0.117 4.467 4.350 0.000 0.000 0.201 128 E C 0.726 177.327 176.600 0.001 0.000 1.016 128 E CA -0.501 55.900 56.400 0.001 0.000 0.920 128 E CB -0.106 29.594 29.700 0.001 0.000 1.023 128 E HN 0.290 nan 8.360 nan 0.000 0.474 129 R N 2.292 122.793 120.500 0.001 0.000 3.147 129 R HA 0.073 4.413 4.340 0.000 0.000 0.230 129 R C -0.064 176.237 176.300 0.001 0.000 1.549 129 R CA 0.212 56.313 56.100 0.001 0.000 1.025 129 R CB -1.308 28.993 30.300 0.001 0.000 1.180 129 R HN 0.251 nan 8.270 nan 0.000 0.575 130 A N 2.710 125.531 122.820 0.001 0.000 2.701 130 A HA 0.518 4.838 4.320 0.000 0.000 0.297 130 A C 0.490 178.074 177.584 0.001 0.000 1.197 130 A CA 0.032 52.069 52.037 0.001 0.000 0.963 130 A CB 0.004 19.004 19.000 0.000 0.000 1.175 130 A HN 0.684 nan 8.150 nan 0.000 0.531 131 A N 0.944 123.764 122.820 0.001 0.000 2.603 131 A HA 0.302 4.622 4.320 0.000 0.000 0.235 131 A C 0.550 178.134 177.584 0.000 0.000 1.035 131 A CA 0.724 52.761 52.037 0.000 0.000 0.755 131 A CB -0.015 18.985 19.000 0.001 0.000 0.954 131 A HN 0.612 nan 8.150 nan 0.000 0.511 132 K N 0.000 120.400 120.400 0.000 0.000 2.780 132 K HA 0.000 4.320 4.320 0.000 0.000 0.191 132 K CA 0.000 56.287 56.287 0.000 0.000 0.838 132 K CB 0.000 32.500 32.500 0.000 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543