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 3fik_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.004 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 N N 0.092 118.790 118.700 -0.003 0.000 2.170 2 N HA 0.405 5.145 4.740 0.000 0.000 0.222 2 N C -0.035 175.473 175.510 -0.003 0.000 1.218 2 N CA 0.225 53.273 53.050 -0.003 0.000 0.889 2 N CB 1.700 40.186 38.487 -0.002 0.000 1.083 2 N HN 0.287 nan 8.380 nan 0.000 0.520 3 I N 0.411 120.979 120.570 -0.004 0.000 4.779 3 I HA 0.322 4.492 4.170 0.000 0.000 0.339 3 I C -0.411 175.703 176.117 -0.005 0.000 1.293 3 I CA -0.031 61.267 61.300 -0.003 0.000 1.324 3 I CB 0.729 38.728 38.000 -0.002 0.000 1.424 3 I HN -0.054 nan 8.210 nan 0.000 0.489 4 I N -2.975 117.591 120.570 -0.008 0.000 3.102 4 I HA 0.469 4.639 4.170 0.000 0.000 0.310 4 I C -0.401 175.707 176.117 -0.015 0.000 1.246 4 I CA -0.838 60.454 61.300 -0.014 0.000 0.979 4 I CB 2.163 40.152 38.000 -0.017 0.000 1.267 4 I HN -0.008 nan 8.210 nan 0.000 0.451 5 K N 1.402 121.791 120.400 -0.019 0.000 3.456 5 K HA -0.131 4.190 4.320 0.000 0.000 0.297 5 K C 0.150 176.743 176.600 -0.011 0.000 1.371 5 K CA 1.093 57.370 56.287 -0.017 0.000 0.916 5 K CB -1.197 31.294 32.500 -0.014 0.000 1.413 5 K HN 0.922 nan 8.250 nan 0.000 0.474 6 Q N 0.079 119.873 119.800 -0.009 0.000 1.798 6 Q HA 0.140 4.480 4.340 0.000 0.000 0.173 6 Q C 0.099 176.096 176.000 -0.004 0.000 0.780 6 Q CA -0.009 55.791 55.803 -0.005 0.000 0.866 6 Q CB 0.125 28.861 28.738 -0.004 0.000 1.234 6 Q HN 0.264 nan 8.270 nan 0.000 0.390 7 L N 0.178 121.397 121.223 -0.008 0.000 3.914 7 L HA 0.394 4.734 4.340 0.000 0.000 0.382 7 L C 0.705 177.567 176.870 -0.012 0.000 1.274 7 L CA 0.662 55.498 54.840 -0.006 0.000 1.211 7 L CB 0.823 42.879 42.059 -0.005 0.000 1.447 7 L HN 0.211 nan 8.230 nan 0.000 0.610 8 E N -1.176 119.013 120.200 -0.018 0.000 2.444 8 E HA -0.049 4.301 4.350 0.000 0.000 0.203 8 E C 1.379 177.963 176.600 -0.027 0.000 0.847 8 E CA 0.583 56.962 56.400 -0.036 0.000 1.142 8 E CB 0.087 29.758 29.700 -0.050 0.000 1.125 8 E HN 0.423 nan 8.360 nan 0.000 0.521 9 Q N 1.948 121.742 119.800 -0.009 0.000 2.268 9 Q HA -0.275 4.065 4.340 0.000 0.000 0.210 9 Q C 1.461 177.476 176.000 0.025 0.000 0.988 9 Q CA 2.175 57.986 55.803 0.013 0.000 0.883 9 Q CB -0.762 27.982 28.738 0.011 0.000 0.911 9 Q HN 0.652 nan 8.270 nan 0.000 0.430 10 E N -0.379 119.830 120.200 0.016 0.000 2.331 10 E HA -0.194 4.156 4.350 0.000 0.000 0.199 10 E C 1.350 177.971 176.600 0.035 0.000 1.008 10 E CA 1.098 57.511 56.400 0.021 0.000 0.843 10 E CB 0.004 29.712 29.700 0.014 0.000 0.761 10 E HN 0.293 nan 8.360 nan 0.000 0.507 11 Q N -0.406 119.421 119.800 0.045 0.000 2.211 11 Q HA 0.297 4.637 4.340 0.000 0.000 0.242 11 Q C 0.125 176.204 176.000 0.131 0.000 0.825 11 Q CA 0.192 56.036 55.803 0.068 0.000 0.951 11 Q CB 0.815 29.579 28.738 0.043 0.000 1.130 11 Q HN 0.330 nan 8.270 nan 0.000 0.496 12 M N 1.097 120.786 119.600 0.149 0.000 2.249 12 M HA 0.270 4.750 4.480 0.000 0.000 0.351 12 M C -0.236 176.141 176.300 0.129 0.000 1.180 12 M CA 0.252 55.722 55.300 0.284 0.000 1.127 12 M CB 1.050 33.805 32.600 0.259 0.000 1.546 12 M HN -0.375 nan 8.290 nan 0.000 0.461 13 K N 2.777 123.214 120.400 0.062 0.000 2.389 13 K HA 0.284 4.604 4.320 0.000 0.000 0.261 13 K C -0.313 176.268 176.600 -0.033 0.000 1.014 13 K CA -0.280 56.007 56.287 0.001 0.000 0.920 13 K CB 1.306 33.791 32.500 -0.025 0.000 1.149 13 K HN 0.582 nan 8.250 nan 0.000 0.444 14 Q N 0.535 120.332 119.800 -0.006 0.000 2.281 14 Q HA 0.068 4.408 4.340 0.000 0.000 0.215 14 Q C 0.123 176.109 176.000 -0.024 0.000 0.867 14 Q CA 0.301 56.100 55.803 -0.006 0.000 0.940 14 Q CB 0.799 29.543 28.738 0.010 0.000 1.111 14 Q HN 0.469 nan 8.270 nan 0.000 0.513 15 D N 0.482 120.867 120.400 -0.026 0.000 2.363 15 D HA 0.043 4.683 4.640 0.000 0.000 0.214 15 D C 0.281 176.558 176.300 -0.038 0.000 1.093 15 D CA 0.192 54.177 54.000 -0.024 0.000 0.837 15 D CB 0.896 41.689 40.800 -0.011 0.000 0.948 15 D HN 0.112 nan 8.370 nan 0.000 0.507 16 V N -0.128 119.751 119.914 -0.059 0.000 3.264 16 V HA 0.430 4.551 4.120 0.000 0.000 0.304 16 V C -2.038 174.006 176.094 -0.083 0.000 1.086 16 V CA -1.302 60.949 62.300 -0.081 0.000 1.090 16 V CB 0.024 31.774 31.823 -0.120 0.000 1.112 16 V HN -0.133 nan 8.190 nan 0.000 0.472 17 P HA 0.514 nan 4.420 nan 0.000 0.280 17 P C -0.813 176.405 177.300 -0.136 0.000 1.272 17 P CA -0.433 62.639 63.100 -0.047 0.000 0.819 17 P CB 1.336 33.051 31.700 0.025 0.000 1.122 18 S N -0.381 115.239 115.700 -0.133 0.000 2.548 18 S HA 0.808 5.278 4.470 0.000 0.000 0.286 18 S C -0.753 173.771 174.600 -0.127 0.000 1.098 18 S CA -0.351 57.647 58.200 -0.337 0.000 0.930 18 S CB 0.669 63.745 63.200 -0.206 0.000 1.070 18 S HN 0.454 nan 8.310 nan 0.000 0.480 19 F N -0.563 119.369 119.950 -0.029 0.000 2.643 19 F HA 0.839 5.366 4.527 0.000 0.000 0.314 19 F C -0.612 175.201 175.800 0.022 0.000 1.096 19 F CA -1.489 56.503 58.000 -0.013 0.000 0.953 19 F CB 0.851 39.832 39.000 -0.031 0.000 1.345 19 F HN 0.375 nan 8.300 nan 0.000 0.468 20 R N 2.511 123.162 120.500 0.252 0.000 2.349 20 R HA 0.589 4.929 4.340 0.000 0.000 0.299 20 R C -2.865 173.608 176.300 0.289 0.000 1.027 20 R CA -2.492 53.737 56.100 0.213 0.000 0.958 20 R CB 0.861 31.235 30.300 0.124 0.000 1.047 20 R HN 0.455 nan 8.270 nan 0.000 0.468 21 P HA 0.259 nan 4.420 nan 0.000 0.274 21 P C -0.595 176.767 177.300 0.103 0.000 1.246 21 P CA -0.162 63.078 63.100 0.233 0.000 0.795 21 P CB 0.845 32.699 31.700 0.257 0.000 1.006 22 G N 0.251 109.068 108.800 0.028 0.000 2.932 22 G HA2 -0.031 3.929 3.960 0.000 0.000 0.180 22 G HA3 -0.031 3.929 3.960 0.000 0.000 0.180 22 G C -1.072 173.806 174.900 -0.036 0.000 1.072 22 G CA -0.623 44.478 45.100 0.003 0.000 0.997 22 G HN 0.479 nan 8.290 nan 0.000 0.541 23 D N -0.171 120.174 120.400 -0.092 0.000 2.493 23 D HA 0.734 5.374 4.640 0.000 0.000 0.239 23 D C -0.026 176.210 176.300 -0.108 0.000 1.049 23 D CA -0.190 53.736 54.000 -0.124 0.000 1.008 23 D CB 1.441 42.081 40.800 -0.268 0.000 1.398 23 D HN 0.020 nan 8.370 nan 0.000 0.513 24 T N 0.519 115.017 114.554 -0.093 0.000 2.743 24 T HA 0.554 4.904 4.350 0.000 0.000 0.292 24 T C 0.018 174.655 174.700 -0.105 0.000 0.972 24 T CA -0.557 61.499 62.100 -0.073 0.000 0.967 24 T CB 0.514 69.351 68.868 -0.052 0.000 0.926 24 T HN 0.251 nan 8.240 nan 0.000 0.459 25 V N 0.570 120.420 119.914 -0.106 0.000 3.040 25 V HA 0.856 4.976 4.120 0.000 0.000 0.312 25 V C -0.885 175.155 176.094 -0.090 0.000 1.115 25 V CA -1.011 61.204 62.300 -0.142 0.000 0.998 25 V CB 2.518 34.206 31.823 -0.226 0.000 1.042 25 V HN 0.586 nan 8.190 nan 0.000 0.433 26 E N 1.783 121.919 120.200 -0.106 0.000 2.460 26 E HA 0.454 4.804 4.350 0.000 0.000 0.249 26 E C -1.309 175.220 176.600 -0.119 0.000 0.962 26 E CA -0.286 56.067 56.400 -0.078 0.000 0.787 26 E CB 1.736 31.393 29.700 -0.072 0.000 1.341 26 E HN 0.725 nan 8.360 nan 0.000 0.407 27 V N 3.441 123.281 119.914 -0.124 0.000 2.583 27 V HA 0.358 4.478 4.120 0.000 0.000 0.287 27 V C 0.039 176.025 176.094 -0.181 0.000 1.051 27 V CA -0.514 61.641 62.300 -0.242 0.000 1.010 27 V CB 1.074 32.599 31.823 -0.497 0.000 0.988 27 V HN 0.362 nan 8.190 nan 0.000 0.478 28 K N 3.494 123.746 120.400 -0.245 0.000 2.450 28 K HA 0.662 4.982 4.320 0.000 0.000 0.257 28 K C -0.893 175.522 176.600 -0.307 0.000 0.953 28 K CA -0.378 55.763 56.287 -0.243 0.000 0.844 28 K CB 1.912 34.245 32.500 -0.279 0.000 1.103 28 K HN 0.622 nan 8.250 nan 0.000 0.429 29 V N -1.151 118.633 119.914 -0.217 0.000 2.769 29 V HA 0.594 4.714 4.120 0.000 0.000 0.312 29 V C -0.838 175.183 176.094 -0.121 0.000 1.061 29 V CA -1.384 60.834 62.300 -0.136 0.000 0.931 29 V CB 1.146 33.010 31.823 0.068 0.000 1.010 29 V HN 0.679 nan 8.190 nan 0.000 0.433 30 W N 2.191 123.522 121.300 0.051 0.000 2.469 30 W HA 0.492 5.152 4.660 -0.000 0.000 0.321 30 W C 0.250 176.810 176.519 0.067 0.000 1.415 30 W CA 0.078 57.453 57.345 0.051 0.000 1.308 30 W CB 0.842 30.327 29.460 0.042 0.000 1.368 30 W HN 0.579 nan 8.180 nan 0.000 0.546 31 V N 6.603 126.693 119.914 0.293 0.000 2.483 31 V HA 0.631 4.751 4.120 0.000 0.000 0.295 31 V C -0.630 175.583 176.094 0.198 0.000 1.035 31 V CA -0.784 61.636 62.300 0.200 0.000 0.896 31 V CB 1.448 33.356 31.823 0.142 0.000 0.986 31 V HN 0.237 nan 8.190 nan 0.000 0.447 32 V N 5.723 125.719 119.914 0.136 0.000 2.604 32 V HA 0.522 4.642 4.120 0.000 0.000 0.305 32 V C 0.073 176.207 176.094 0.067 0.000 1.043 32 V CA -0.445 61.909 62.300 0.090 0.000 0.888 32 V CB 1.707 33.566 31.823 0.059 0.000 0.995 32 V HN 0.966 nan 8.190 nan 0.000 0.429 33 E N 2.240 122.470 120.200 0.051 0.000 2.476 33 E HA 0.326 4.676 4.350 0.000 0.000 0.199 33 E C 1.592 178.209 176.600 0.028 0.000 1.021 33 E CA 0.844 57.269 56.400 0.041 0.000 0.907 33 E CB 0.728 30.452 29.700 0.040 0.000 0.974 33 E HN 1.106 nan 8.360 nan 0.000 0.489 34 G N -0.147 108.665 108.800 0.020 0.000 2.179 34 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 34 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 34 G C 1.158 176.061 174.900 0.005 0.000 0.977 34 G CA 0.808 45.915 45.100 0.012 0.000 0.641 34 G HN 0.316 nan 8.290 nan 0.000 0.533 35 S N -0.795 114.909 115.700 0.006 0.000 2.918 35 S HA 0.340 4.810 4.470 0.000 0.000 0.264 35 S C 0.413 175.012 174.600 -0.003 0.000 1.078 35 S CA 1.035 59.237 58.200 0.002 0.000 0.918 35 S CB 0.817 64.021 63.200 0.008 0.000 0.882 35 S HN 1.107 nan 8.310 nan 0.000 0.466 36 K N 0.745 121.147 120.400 0.004 0.000 2.578 36 K HA 0.650 4.970 4.320 0.000 0.000 0.287 36 K C -2.077 174.534 176.600 0.019 0.000 1.010 36 K CA -1.067 55.223 56.287 0.005 0.000 0.889 36 K CB 1.547 34.059 32.500 0.020 0.000 1.514 36 K HN -0.107 nan 8.250 nan 0.000 0.424 37 K N 0.566 120.984 120.400 0.029 0.000 2.395 37 K HA 0.557 4.877 4.320 0.000 0.000 0.247 37 K C -0.921 175.829 176.600 0.251 0.000 0.973 37 K CA -1.087 55.261 56.287 0.103 0.000 0.828 37 K CB 2.419 34.879 32.500 -0.066 0.000 1.272 37 K HN 0.819 nan 8.250 nan 0.000 0.439 38 R N 0.480 121.218 120.500 0.396 0.000 2.756 38 R HA 0.510 4.850 4.340 0.000 0.000 0.273 38 R C -1.647 174.786 176.300 0.221 0.000 1.030 38 R CA -1.041 55.240 56.100 0.302 0.000 0.887 38 R CB 0.728 31.117 30.300 0.149 0.000 1.274 38 R HN 0.396 nan 8.270 nan 0.000 0.461 39 L N 1.455 122.689 121.223 0.017 0.000 2.372 39 L HA 0.408 4.748 4.340 0.000 0.000 0.273 39 L C -0.954 175.874 176.870 -0.070 0.000 0.989 39 L CA -0.913 53.840 54.840 -0.145 0.000 0.841 39 L CB 1.963 43.827 42.059 -0.324 0.000 1.225 39 L HN 0.569 nan 8.230 nan 0.000 0.414 40 Q N 2.429 122.206 119.800 -0.038 0.000 2.290 40 Q HA 0.636 4.976 4.340 0.000 0.000 0.259 40 Q C -0.292 175.699 176.000 -0.015 0.000 0.941 40 Q CA -0.263 55.535 55.803 -0.008 0.000 0.912 40 Q CB 1.989 30.750 28.738 0.038 0.000 1.244 40 Q HN 0.662 nan 8.270 nan 0.000 0.441 41 A N 3.522 126.318 122.820 -0.040 0.000 2.445 41 A HA 0.424 4.744 4.320 0.000 0.000 0.242 41 A C -0.796 176.772 177.584 -0.026 0.000 1.075 41 A CA 0.066 52.078 52.037 -0.042 0.000 0.777 41 A CB 0.055 19.016 19.000 -0.065 0.000 1.013 41 A HN 0.831 nan 8.150 nan 0.000 0.493 42 F N 0.736 120.662 119.950 -0.040 0.000 2.664 42 F HA 0.247 4.774 4.527 -0.000 0.000 0.353 42 F C 0.329 176.121 175.800 -0.013 0.000 1.498 42 F CA -0.492 57.515 58.000 0.013 0.000 1.109 42 F CB 0.658 39.715 39.000 0.095 0.000 1.728 42 F HN 0.747 nan 8.300 nan 0.000 0.580 43 E N 1.803 122.047 120.200 0.074 0.000 2.480 43 E HA 0.447 4.797 4.350 0.000 0.000 0.258 43 E C 0.203 176.890 176.600 0.146 0.000 0.984 43 E CA 0.814 57.252 56.400 0.063 0.000 0.930 43 E CB 0.650 30.350 29.700 -0.001 0.000 0.936 43 E HN 0.625 nan 8.360 nan 0.000 0.466 44 G N 1.883 110.753 108.800 0.117 0.000 2.896 44 G HA2 0.567 4.527 3.960 0.000 0.000 0.247 44 G HA3 0.567 4.527 3.960 0.000 0.000 0.247 44 G C -1.326 173.607 174.900 0.056 0.000 1.187 44 G CA -0.013 45.174 45.100 0.144 0.000 0.837 44 G HN 0.884 nan 8.290 nan 0.000 0.559 45 V N 0.941 120.890 119.914 0.059 0.000 2.739 45 V HA 0.471 4.591 4.120 0.000 0.000 0.293 45 V C -0.343 175.769 176.094 0.030 0.000 1.199 45 V CA -0.487 61.820 62.300 0.011 0.000 0.931 45 V CB 1.181 33.008 31.823 0.005 0.000 1.052 45 V HN 1.397 nan 8.190 nan 0.000 0.441 46 V N 5.531 125.444 119.914 -0.002 0.000 2.763 46 V HA 0.355 4.475 4.120 0.000 0.000 0.306 46 V C 0.981 177.136 176.094 0.103 0.000 1.059 46 V CA 0.942 63.280 62.300 0.062 0.000 1.138 46 V CB 0.772 32.568 31.823 -0.045 0.000 0.940 46 V HN 1.183 nan 8.190 nan 0.000 0.489 47 I N 0.660 121.330 120.570 0.166 0.000 4.338 47 I HA 0.713 4.883 4.170 0.000 0.000 0.329 47 I C 1.105 177.344 176.117 0.203 0.000 1.378 47 I CA -0.042 61.356 61.300 0.163 0.000 1.170 47 I CB 0.008 38.100 38.000 0.152 0.000 1.206 47 I HN 0.799 nan 8.210 nan 0.000 0.432 48 A N 2.086 125.076 122.820 0.284 0.000 2.630 48 A HA 0.038 4.358 4.320 0.000 0.000 0.231 48 A C 0.000 177.674 177.584 0.150 0.000 1.023 48 A CA 0.686 52.902 52.037 0.299 0.000 0.773 48 A CB -0.089 19.313 19.000 0.671 0.000 0.923 48 A HN 0.612 nan 8.150 nan 0.000 0.497 49 I N 1.493 122.070 120.570 0.013 0.000 2.676 49 I HA 0.446 4.616 4.170 0.000 0.000 0.309 49 I C 0.904 176.996 176.117 -0.041 0.000 0.990 49 I CA -1.086 60.201 61.300 -0.021 0.000 1.168 49 I CB 1.033 38.993 38.000 -0.068 0.000 1.343 49 I HN 0.905 nan 8.210 nan 0.000 0.482 50 R N 4.362 124.860 120.500 -0.005 0.000 2.615 50 R HA 0.208 4.548 4.340 0.000 0.000 0.270 50 R C -0.116 176.181 176.300 -0.006 0.000 1.081 50 R CA -0.649 55.458 56.100 0.011 0.000 1.154 50 R CB 0.099 30.410 30.300 0.019 0.000 1.063 50 R HN 0.609 nan 8.270 nan 0.000 0.519 51 N N 0.431 119.147 118.700 0.026 0.000 2.467 51 N HA 0.026 4.766 4.740 0.000 0.000 0.262 51 N C -0.227 175.301 175.510 0.031 0.000 1.234 51 N CA -0.232 52.847 53.050 0.048 0.000 0.952 51 N CB 0.822 39.365 38.487 0.094 0.000 1.158 51 N HN 0.507 nan 8.380 nan 0.000 0.463 52 R N 0.669 121.189 120.500 0.033 0.000 2.596 52 R HA 0.201 4.541 4.340 0.000 0.000 0.369 52 R C 0.732 177.028 176.300 -0.005 0.000 1.042 52 R CA 0.358 56.485 56.100 0.045 0.000 1.120 52 R CB 0.487 30.870 30.300 0.138 0.000 1.353 52 R HN 0.897 nan 8.270 nan 0.000 0.564 53 G N 0.448 109.217 108.800 -0.052 0.000 2.195 53 G HA2 -0.256 3.704 3.960 0.000 0.000 0.246 53 G HA3 -0.256 3.704 3.960 0.000 0.000 0.246 53 G C 0.255 175.009 174.900 -0.244 0.000 0.984 53 G CA 0.283 45.326 45.100 -0.095 0.000 0.633 53 G HN 0.290 nan 8.290 nan 0.000 0.525 54 L N -0.365 120.578 121.223 -0.466 0.000 5.022 54 L HA 0.331 4.671 4.340 0.000 0.000 0.506 54 L C -0.388 175.775 176.870 -1.179 0.000 0.878 54 L CA 0.249 54.518 54.840 -0.951 0.000 1.998 54 L CB 0.026 41.378 42.059 -1.178 0.000 1.806 54 L HN 0.397 nan 8.230 nan 0.000 0.606 55 H N -0.566 118.381 119.070 -0.204 0.000 2.856 55 H HA 0.849 5.405 4.556 0.000 0.000 0.355 55 H C -0.920 174.410 175.328 0.003 0.000 1.079 55 H CA -0.358 55.641 56.048 -0.081 0.000 1.240 55 H CB 1.913 31.625 29.762 -0.084 0.000 1.701 55 H HN -0.048 nan 8.280 nan 0.000 0.527 56 S N 0.614 116.374 115.700 0.100 0.000 2.732 56 S HA 0.890 5.360 4.470 0.000 0.000 0.293 56 S C -0.730 173.650 174.600 -0.367 0.000 1.159 56 S CA -0.720 57.359 58.200 -0.201 0.000 0.847 56 S CB 2.592 65.567 63.200 -0.374 0.000 1.169 56 S HN 0.834 nan 8.310 nan 0.000 0.501 57 A N 0.587 122.950 122.820 -0.761 0.000 2.515 57 A HA 0.853 5.173 4.320 0.000 0.000 0.298 57 A C -1.947 175.208 177.584 -0.715 0.000 1.059 57 A CA -0.502 51.214 52.037 -0.535 0.000 0.698 57 A CB 0.736 19.613 19.000 -0.205 0.000 1.289 57 A HN 0.621 nan 8.150 nan 0.000 0.404 58 F N 0.871 120.917 119.950 0.159 0.000 2.883 58 F HA 0.221 4.748 4.527 0.000 0.000 0.383 58 F C 0.374 176.275 175.800 0.168 0.000 1.342 58 F CA -0.498 57.644 58.000 0.236 0.000 1.150 58 F CB 0.972 40.185 39.000 0.356 0.000 2.189 58 F HN 0.404 nan 8.300 nan 0.000 0.593 59 T N 2.238 116.885 114.554 0.156 0.000 2.870 59 T HA 0.489 4.839 4.350 0.000 0.000 0.300 59 T C 0.192 174.936 174.700 0.073 0.000 0.989 59 T CA -0.309 61.803 62.100 0.020 0.000 1.139 59 T CB 1.086 69.956 68.868 0.004 0.000 0.920 59 T HN 0.260 nan 8.240 nan 0.000 0.537 60 V N 1.725 121.643 119.914 0.007 0.000 2.628 60 V HA 0.680 4.800 4.120 0.000 0.000 0.306 60 V C -0.279 175.849 176.094 0.058 0.000 1.045 60 V CA -1.358 60.976 62.300 0.056 0.000 0.905 60 V CB 1.687 33.572 31.823 0.103 0.000 0.997 60 V HN 0.742 nan 8.190 nan 0.000 0.436 61 R N 2.317 122.874 120.500 0.096 0.000 2.294 61 R HA 0.425 4.765 4.340 0.000 0.000 0.319 61 R C 0.534 176.935 176.300 0.170 0.000 0.984 61 R CA -0.635 55.530 56.100 0.109 0.000 0.861 61 R CB 2.111 32.449 30.300 0.062 0.000 1.104 61 R HN 0.855 nan 8.270 nan 0.000 0.451 62 K N 2.252 122.799 120.400 0.245 0.000 2.062 62 K HA 0.028 4.348 4.320 0.000 0.000 0.205 62 K C 0.235 176.888 176.600 0.088 0.000 1.051 62 K CA 0.637 57.051 56.287 0.212 0.000 0.941 62 K CB 0.216 32.797 32.500 0.135 0.000 0.719 62 K HN 0.512 nan 8.250 nan 0.000 0.440 63 I N 1.951 122.562 120.570 0.069 0.000 7.316 63 I HA -0.292 3.878 4.170 0.000 0.000 0.126 63 I C 0.898 177.021 176.117 0.009 0.000 1.806 63 I CA 0.409 61.728 61.300 0.032 0.000 2.125 63 I CB -2.293 35.719 38.000 0.020 0.000 3.572 63 I HN 0.227 nan 8.210 nan 0.000 0.196 64 S N 2.473 118.176 115.700 0.005 0.000 2.377 64 S HA -0.003 4.467 4.470 0.000 0.000 0.223 64 S C 1.330 175.916 174.600 -0.023 0.000 1.030 64 S CA 1.608 59.793 58.200 -0.025 0.000 0.970 64 S CB 0.120 63.303 63.200 -0.029 0.000 0.830 64 S HN 0.824 nan 8.310 nan 0.000 0.473 65 N N -1.380 117.313 118.700 -0.011 0.000 2.390 65 N HA 0.228 4.968 4.740 0.000 0.000 0.259 65 N C 0.756 176.262 175.510 -0.006 0.000 1.395 65 N CA 0.680 53.723 53.050 -0.011 0.000 0.852 65 N CB 0.505 38.985 38.487 -0.011 0.000 1.371 65 N HN 0.462 nan 8.380 nan 0.000 0.491 66 G N 0.866 109.664 108.800 -0.004 0.000 2.213 66 G HA2 -0.269 3.691 3.960 0.000 0.000 0.226 66 G HA3 -0.269 3.691 3.960 0.000 0.000 0.226 66 G C -0.307 174.595 174.900 0.003 0.000 0.992 66 G CA 0.199 45.298 45.100 -0.001 0.000 0.632 66 G HN 0.537 nan 8.290 nan 0.000 0.511 67 E N 0.422 120.626 120.200 0.006 0.000 2.218 67 E HA 0.556 4.906 4.350 0.000 0.000 0.263 67 E C 0.681 177.293 176.600 0.019 0.000 0.879 67 E CA -0.224 56.182 56.400 0.010 0.000 0.762 67 E CB 0.952 30.657 29.700 0.007 0.000 1.166 67 E HN 0.462 nan 8.360 nan 0.000 0.415 68 G N 1.894 110.711 108.800 0.029 0.000 2.572 68 G HA2 0.393 4.353 3.960 0.000 0.000 0.261 68 G HA3 0.393 4.353 3.960 0.000 0.000 0.261 68 G C -0.802 174.138 174.900 0.066 0.000 1.197 68 G CA -0.410 44.723 45.100 0.055 0.000 0.870 68 G HN 0.383 nan 8.290 nan 0.000 0.548 69 V N 0.063 120.047 119.914 0.117 0.000 2.680 69 V HA 0.767 4.887 4.120 0.000 0.000 0.309 69 V C -1.184 175.042 176.094 0.220 0.000 1.052 69 V CA -0.765 61.623 62.300 0.146 0.000 0.908 69 V CB 2.063 33.979 31.823 0.156 0.000 1.001 69 V HN 0.768 nan 8.190 nan 0.000 0.431 70 E N 4.016 124.284 120.200 0.114 0.000 2.266 70 E HA 0.700 5.050 4.350 0.000 0.000 0.268 70 E C -0.980 175.542 176.600 -0.131 0.000 0.879 70 E CA -0.492 55.916 56.400 0.013 0.000 0.762 70 E CB 2.132 31.814 29.700 -0.029 0.000 1.199 70 E HN 0.693 nan 8.360 nan 0.000 0.422 71 R N 2.227 122.501 120.500 -0.377 0.000 2.512 71 R HA 0.435 4.775 4.340 0.000 0.000 0.291 71 R C -1.379 174.397 176.300 -0.873 0.000 1.097 71 R CA -0.639 55.067 56.100 -0.657 0.000 0.940 71 R CB 1.444 31.174 30.300 -0.949 0.000 1.198 71 R HN 0.446 nan 8.270 nan 0.000 0.429 72 V N 5.429 124.946 119.914 -0.662 0.000 2.881 72 V HA 0.549 4.669 4.120 0.000 0.000 0.303 72 V C -0.995 174.621 176.094 -0.796 0.000 1.070 72 V CA 0.454 62.454 62.300 -0.500 0.000 1.074 72 V CB 0.683 32.362 31.823 -0.239 0.000 1.012 72 V HN 0.680 nan 8.190 nan 0.000 0.482 73 F N 2.970 122.969 119.950 0.081 0.000 2.754 73 F HA 0.572 5.099 4.527 0.000 0.000 0.320 73 F C 0.361 176.291 175.800 0.217 0.000 1.156 73 F CA -0.434 57.661 58.000 0.158 0.000 0.950 73 F CB 1.759 40.888 39.000 0.214 0.000 1.388 73 F HN 0.448 nan 8.300 nan 0.000 0.485 74 Q N -0.975 119.135 119.800 0.518 0.000 2.225 74 Q HA 0.118 4.458 4.340 0.000 0.000 0.230 74 Q C 0.137 176.285 176.000 0.246 0.000 0.729 74 Q CA 1.131 57.132 55.803 0.329 0.000 0.918 74 Q CB -0.345 28.576 28.738 0.305 0.000 1.262 74 Q HN 1.063 nan 8.270 nan 0.000 0.473 75 T N 0.307 114.956 114.554 0.157 0.000 3.782 75 T HA -0.187 4.163 4.350 0.000 0.000 0.383 75 T C -0.068 174.355 174.700 -0.463 0.000 0.762 75 T CA 1.704 63.752 62.100 -0.087 0.000 2.005 75 T CB -2.507 66.317 68.868 -0.073 0.000 1.765 75 T HN 0.722 nan 8.240 nan 0.000 0.774 76 H N -2.093 117.060 119.070 0.139 0.000 3.838 76 H HA 0.246 4.802 4.556 0.000 0.000 0.255 76 H C 0.534 175.919 175.328 0.095 0.000 1.074 76 H CA 0.016 56.120 56.048 0.093 0.000 1.143 76 H CB 0.543 30.341 29.762 0.061 0.000 1.479 76 H HN 0.505 nan 8.280 nan 0.000 0.644 77 S N 3.698 119.521 115.700 0.205 0.000 2.499 77 S HA 0.132 4.602 4.470 0.000 0.000 0.275 77 S C -1.668 173.025 174.600 0.156 0.000 1.257 77 S CA -0.824 57.481 58.200 0.175 0.000 1.050 77 S CB 1.767 65.076 63.200 0.181 0.000 0.937 77 S HN 0.129 nan 8.310 nan 0.000 0.490 78 P HA -0.012 nan 4.420 nan 0.000 0.237 78 P C 0.952 178.374 177.300 0.205 0.000 1.178 78 P CA 0.374 63.557 63.100 0.138 0.000 0.766 78 P CB -0.045 31.711 31.700 0.093 0.000 0.876 79 V N -4.643 115.410 119.914 0.232 0.000 3.514 79 V HA 0.129 4.249 4.120 0.000 0.000 0.301 79 V C 1.567 177.881 176.094 0.367 0.000 1.346 79 V CA 0.309 62.829 62.300 0.366 0.000 1.156 79 V CB -0.458 31.518 31.823 0.255 0.000 1.029 79 V HN -0.075 nan 8.190 nan 0.000 0.428 80 V N 0.500 120.551 119.914 0.227 0.000 2.878 80 V HA 0.060 4.180 4.120 0.000 0.000 0.250 80 V C 1.387 177.452 176.094 -0.047 0.000 1.075 80 V CA 2.192 64.554 62.300 0.104 0.000 1.096 80 V CB 0.135 32.029 31.823 0.120 0.000 0.724 80 V HN 0.938 nan 8.190 nan 0.000 0.467 81 D N 0.163 120.571 120.400 0.013 0.000 4.635 81 D HA -0.222 4.418 4.640 0.000 0.000 0.145 81 D C 0.364 176.589 176.300 -0.125 0.000 0.678 81 D CA 1.584 55.510 54.000 -0.123 0.000 1.200 81 D CB -1.335 39.057 40.800 -0.679 0.000 0.687 81 D HN 0.649 nan 8.370 nan 0.000 0.557 82 S N -0.506 115.069 115.700 -0.210 0.000 2.540 82 S HA 0.676 5.146 4.470 0.000 0.000 0.275 82 S C -1.442 173.038 174.600 -0.200 0.000 1.123 82 S CA -0.373 57.724 58.200 -0.173 0.000 0.907 82 S CB 1.032 64.136 63.200 -0.159 0.000 1.081 82 S HN 0.579 nan 8.310 nan 0.000 0.476 83 I N 3.938 124.406 120.570 -0.169 0.000 2.466 83 I HA 0.553 4.723 4.170 0.000 0.000 0.289 83 I C -0.310 175.729 176.117 -0.130 0.000 1.026 83 I CA -0.405 60.782 61.300 -0.187 0.000 1.078 83 I CB 1.898 39.766 38.000 -0.219 0.000 1.249 83 I HN 0.753 nan 8.210 nan 0.000 0.429 84 S N 5.588 121.208 115.700 -0.135 0.000 2.562 84 S HA 0.203 4.673 4.470 0.000 0.000 0.275 84 S C 0.671 175.200 174.600 -0.118 0.000 1.281 84 S CA -0.591 57.547 58.200 -0.103 0.000 1.045 84 S CB 2.008 65.152 63.200 -0.092 0.000 0.962 84 S HN 0.631 nan 8.310 nan 0.000 0.503 85 V N 3.049 122.917 119.914 -0.076 0.000 2.488 85 V HA -0.063 4.057 4.120 0.000 0.000 0.246 85 V C 1.340 177.367 176.094 -0.110 0.000 1.046 85 V CA 1.704 63.952 62.300 -0.087 0.000 1.053 85 V CB -1.353 30.489 31.823 0.031 0.000 0.679 85 V HN 1.100 nan 8.190 nan 0.000 0.458 86 K N -0.438 119.917 120.400 -0.074 0.000 1.956 86 K HA -0.306 4.014 4.320 0.000 0.000 0.109 86 K C 0.846 177.417 176.600 -0.048 0.000 1.240 86 K CA 1.785 58.037 56.287 -0.058 0.000 0.472 86 K CB -1.079 31.384 32.500 -0.062 0.000 0.548 86 K HN 0.427 nan 8.250 nan 0.000 0.964 87 R N 2.990 123.461 120.500 -0.049 0.000 2.643 87 R HA 0.115 4.455 4.340 0.000 0.000 0.270 87 R C -0.161 176.111 176.300 -0.046 0.000 1.061 87 R CA 0.342 56.419 56.100 -0.038 0.000 1.107 87 R CB 0.563 30.844 30.300 -0.033 0.000 0.999 87 R HN 0.514 nan 8.270 nan 0.000 0.460 88 R N 1.774 122.260 120.500 -0.024 0.000 2.533 88 R HA 0.447 4.787 4.340 0.000 0.000 0.288 88 R C -1.120 175.180 176.300 -0.000 0.000 1.039 88 R CA -0.401 55.690 56.100 -0.014 0.000 0.909 88 R CB 1.708 32.018 30.300 0.016 0.000 1.195 88 R HN 0.858 nan 8.270 nan 0.000 0.438 89 G N 1.226 110.027 108.800 0.001 0.000 3.058 89 G HA2 0.836 4.796 3.960 0.000 0.000 0.282 89 G HA3 0.836 4.796 3.960 0.000 0.000 0.282 89 G C -1.654 173.260 174.900 0.024 0.000 1.248 89 G CA -0.143 44.963 45.100 0.010 0.000 0.822 89 G HN 0.799 nan 8.290 nan 0.000 0.579 90 A N -1.900 120.934 122.820 0.024 0.000 2.581 90 A HA 0.598 4.918 4.320 0.000 0.000 0.294 90 A C -1.219 176.380 177.584 0.025 0.000 1.035 90 A CA -0.358 51.700 52.037 0.036 0.000 0.684 90 A CB 0.655 19.685 19.000 0.051 0.000 1.282 90 A HN 1.437 nan 8.150 nan 0.000 0.417 91 V N 3.010 122.940 119.914 0.027 0.000 2.904 91 V HA 0.331 4.451 4.120 0.000 0.000 0.305 91 V C 1.947 178.059 176.094 0.029 0.000 1.067 91 V CA -0.313 61.997 62.300 0.017 0.000 1.044 91 V CB 1.409 33.235 31.823 0.005 0.000 1.050 91 V HN 1.026 nan 8.190 nan 0.000 0.475 92 R N 1.852 122.366 120.500 0.024 0.000 2.073 92 R HA -0.054 4.286 4.340 0.000 0.000 0.234 92 R C 0.649 176.973 176.300 0.041 0.000 1.134 92 R CA 1.300 57.418 56.100 0.029 0.000 0.952 92 R CB -0.002 30.313 30.300 0.025 0.000 0.850 92 R HN 0.606 nan 8.270 nan 0.000 0.433 93 K N 0.310 120.740 120.400 0.051 0.000 2.322 93 K HA 0.126 4.446 4.320 0.000 0.000 0.283 93 K C 0.829 177.472 176.600 0.072 0.000 1.042 93 K CA 0.132 56.462 56.287 0.070 0.000 0.958 93 K CB 1.281 33.849 32.500 0.113 0.000 0.984 93 K HN 0.146 nan 8.250 nan 0.000 0.473 94 A N 3.454 126.316 122.820 0.070 0.000 2.015 94 A HA -0.109 4.211 4.320 0.000 0.000 0.219 94 A C 0.850 178.488 177.584 0.090 0.000 1.163 94 A CA 1.262 53.344 52.037 0.075 0.000 0.646 94 A CB -0.009 19.030 19.000 0.065 0.000 0.806 94 A HN 0.532 nan 8.150 nan 0.000 0.448 95 K N -0.229 120.233 120.400 0.103 0.000 2.182 95 K HA 0.585 4.905 4.320 0.000 0.000 0.262 95 K C -1.540 175.166 176.600 0.177 0.000 0.957 95 K CA -0.480 55.878 56.287 0.118 0.000 0.842 95 K CB 0.874 33.413 32.500 0.064 0.000 1.099 95 K HN 0.043 nan 8.250 nan 0.000 0.438 96 L N 5.162 126.498 121.223 0.187 0.000 2.333 96 L HA 0.454 4.794 4.340 0.000 0.000 0.280 96 L C -0.431 176.637 176.870 0.329 0.000 1.004 96 L CA -0.049 54.906 54.840 0.191 0.000 0.820 96 L CB 1.254 43.376 42.059 0.105 0.000 1.247 96 L HN 0.839 nan 8.230 nan 0.000 0.416 97 Y N 2.688 123.090 120.300 0.170 0.000 3.027 97 Y HA 0.033 4.583 4.550 0.000 0.000 0.315 97 Y C -0.001 176.065 175.900 0.275 0.000 0.943 97 Y CA -0.239 57.971 58.100 0.184 0.000 1.173 97 Y CB 0.609 39.172 38.460 0.172 0.000 1.426 97 Y HN 0.613 nan 8.280 nan 0.000 0.574 98 Y N -2.754 117.584 120.300 0.064 0.000 3.027 98 Y HA 0.381 4.931 4.550 -0.000 0.000 0.315 98 Y C -0.648 175.268 175.900 0.026 0.000 0.943 98 Y CA -0.716 57.395 58.100 0.018 0.000 1.173 98 Y CB -0.863 37.624 38.460 0.045 0.000 1.426 98 Y HN -0.055 nan 8.280 nan 0.000 0.574 99 L N 2.055 123.031 121.223 -0.411 0.000 2.700 99 L HA 0.388 4.728 4.340 0.000 0.000 0.234 99 L C 1.645 178.416 176.870 -0.165 0.000 1.156 99 L CA 0.269 54.871 54.840 -0.396 0.000 0.946 99 L CB 0.164 42.008 42.059 -0.359 0.000 1.216 99 L HN 0.282 nan 8.230 nan 0.000 0.493 100 R N -1.856 118.586 120.500 -0.096 0.000 2.437 100 R HA 0.206 4.546 4.340 0.000 0.000 0.257 100 R C 0.533 176.812 176.300 -0.036 0.000 0.927 100 R CA -0.068 56.006 56.100 -0.043 0.000 1.078 100 R CB 0.257 30.549 30.300 -0.014 0.000 1.161 100 R HN 0.050 nan 8.270 nan 0.000 0.529 101 E N 0.900 121.073 120.200 -0.045 0.000 2.583 101 E HA 0.095 4.445 4.350 0.000 0.000 0.213 101 E C 0.898 177.481 176.600 -0.029 0.000 0.989 101 E CA -0.086 56.300 56.400 -0.025 0.000 0.991 101 E CB 0.692 30.390 29.700 -0.003 0.000 1.040 101 E HN 0.085 nan 8.360 nan 0.000 0.481 102 R N 2.036 122.501 120.500 -0.057 0.000 2.070 102 R HA -0.105 4.235 4.340 0.000 0.000 0.232 102 R C 0.861 177.140 176.300 -0.035 0.000 1.138 102 R CA 2.030 58.095 56.100 -0.059 0.000 0.936 102 R CB -0.944 29.300 30.300 -0.094 0.000 0.839 102 R HN 0.334 nan 8.270 nan 0.000 0.429 103 T N -3.957 110.578 114.554 -0.032 0.000 0.542 103 T HA -0.217 4.133 4.350 0.000 0.000 0.774 103 T C 0.900 175.590 174.700 -0.016 0.000 0.992 103 T CA 1.443 63.531 62.100 -0.020 0.000 4.076 103 T CB -1.654 67.206 68.868 -0.014 0.000 2.303 103 T HN 1.407 nan 8.240 nan 0.000 0.398 104 G N 0.991 109.784 108.800 -0.011 0.000 2.351 104 G HA2 -0.051 3.909 3.960 0.000 0.000 0.297 104 G HA3 -0.051 3.909 3.960 0.000 0.000 0.297 104 G C 0.255 175.149 174.900 -0.009 0.000 1.054 104 G CA 1.349 46.444 45.100 -0.009 0.000 1.123 104 G HN 1.971 nan 8.290 nan 0.000 0.512 105 K N -2.920 117.474 120.400 -0.010 0.000 3.294 105 K HA -0.000 4.320 4.320 0.000 0.000 0.277 105 K C 0.374 176.967 176.600 -0.012 0.000 1.235 105 K CA 0.973 57.254 56.287 -0.010 0.000 0.818 105 K CB -1.555 30.941 32.500 -0.008 0.000 1.371 105 K HN 2.079 nan 8.250 nan 0.000 0.520 106 A N 0.238 123.049 122.820 -0.015 0.000 2.331 106 A HA 0.831 5.151 4.320 0.000 0.000 0.320 106 A C 0.469 178.042 177.584 -0.017 0.000 1.138 106 A CA 0.231 52.256 52.037 -0.019 0.000 0.790 106 A CB 1.706 20.689 19.000 -0.027 0.000 1.206 106 A HN 0.749 nan 8.150 nan 0.000 0.470 107 A N 2.478 125.288 122.820 -0.017 0.000 2.431 107 A HA 0.345 4.665 4.320 0.000 0.000 0.221 107 A C 0.214 177.789 177.584 -0.015 0.000 1.291 107 A CA -0.397 51.631 52.037 -0.015 0.000 1.135 107 A CB 0.073 19.065 19.000 -0.013 0.000 1.095 107 A HN 0.644 nan 8.150 nan 0.000 0.461 108 R N 1.042 121.533 120.500 -0.015 0.000 2.401 108 R HA 0.587 4.927 4.340 0.000 0.000 0.299 108 R C -0.070 176.224 176.300 -0.010 0.000 1.064 108 R CA 0.580 56.673 56.100 -0.012 0.000 1.000 108 R CB 0.087 30.381 30.300 -0.011 0.000 0.973 108 R HN 0.652 nan 8.270 nan 0.000 0.438 109 I N -1.324 119.242 120.570 -0.007 0.000 2.802 109 I HA 0.664 4.834 4.170 0.000 0.000 0.298 109 I C -0.991 175.126 176.117 -0.000 0.000 1.176 109 I CA -1.225 60.073 61.300 -0.003 0.000 1.025 109 I CB 2.636 40.633 38.000 -0.006 0.000 1.243 109 I HN 0.548 nan 8.210 nan 0.000 0.424 110 K N 2.555 122.958 120.400 0.005 0.000 2.579 110 K HA 0.727 5.047 4.320 0.000 0.000 0.284 110 K C -1.630 174.978 176.600 0.013 0.000 0.990 110 K CA -0.943 55.348 56.287 0.007 0.000 0.880 110 K CB 2.635 35.139 32.500 0.006 0.000 1.488 110 K HN 0.738 nan 8.250 nan 0.000 0.425 111 E N -0.034 120.174 120.200 0.013 0.000 2.393 111 E HA 0.427 4.777 4.350 0.000 0.000 0.273 111 E C -0.403 176.206 176.600 0.015 0.000 0.918 111 E CA -0.835 55.575 56.400 0.017 0.000 0.773 111 E CB 2.922 32.633 29.700 0.017 0.000 1.275 111 E HN 0.651 nan 8.360 nan 0.000 0.451 112 R N 1.354 121.864 120.500 0.017 0.000 5.072 112 R HA 0.393 4.734 4.340 0.000 0.000 0.116 112 R C -0.822 175.487 176.300 0.015 0.000 1.152 112 R CA -0.014 56.095 56.100 0.015 0.000 0.887 112 R CB 0.492 30.802 30.300 0.016 0.000 1.367 112 R HN 0.500 nan 8.270 nan 0.000 0.403 113 L N 2.233 123.466 121.223 0.017 0.000 2.827 113 L HA -0.245 4.095 4.340 0.000 0.000 0.637 113 L C -1.111 175.767 176.870 0.013 0.000 1.007 113 L CA 0.631 55.481 54.840 0.016 0.000 1.336 113 L CB -1.120 40.948 42.059 0.016 0.000 1.826 113 L HN 0.768 nan 8.230 nan 0.000 0.871 114 N N 0.000 118.708 118.700 0.013 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.057 53.050 0.011 0.000 0.885 114 N CB 0.000 38.493 38.487 0.010 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667