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 2gyc_1_N 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 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.212 63.200 0.019 0.000 0.593 2 N N 0.770 119.478 118.700 0.012 0.000 2.344 2 N HA 0.128 4.868 4.740 0.000 0.000 0.236 2 N C 0.989 176.509 175.510 0.017 0.000 1.279 2 N CA 0.128 53.185 53.050 0.011 0.000 0.882 2 N CB 0.150 38.641 38.487 0.006 0.000 1.110 2 N HN 0.529 nan 8.380 nan 0.000 0.436 3 I N 2.603 123.182 120.570 0.015 0.000 3.551 3 I HA -0.037 4.133 4.170 0.000 0.000 0.307 3 I C 1.026 177.157 176.117 0.025 0.000 1.215 3 I CA 0.726 62.037 61.300 0.018 0.000 1.195 3 I CB -1.976 36.032 38.000 0.013 0.000 0.998 3 I HN 0.579 nan 8.210 nan 0.000 0.510 4 I N -0.940 119.650 120.570 0.033 0.000 4.338 4 I HA 0.126 4.296 4.170 0.000 0.000 0.315 4 I C 1.416 177.579 176.117 0.077 0.000 1.262 4 I CA 0.657 61.986 61.300 0.049 0.000 1.298 4 I CB -0.041 37.987 38.000 0.046 0.000 1.257 4 I HN -0.022 nan 8.210 nan 0.000 0.444 5 K N 1.029 121.473 120.400 0.073 0.000 2.478 5 K HA 0.262 4.582 4.320 0.000 0.000 0.205 5 K C 1.087 177.724 176.600 0.062 0.000 1.033 5 K CA 0.096 56.442 56.287 0.099 0.000 1.091 5 K CB 0.229 32.807 32.500 0.131 0.000 0.844 5 K HN 0.397 nan 8.250 nan 0.000 0.507 6 Q N 0.791 120.616 119.800 0.043 0.000 2.376 6 Q HA 0.120 4.460 4.340 0.000 0.000 0.206 6 Q C 0.073 176.089 176.000 0.026 0.000 0.921 6 Q CA 0.494 56.315 55.803 0.030 0.000 0.911 6 Q CB 0.531 29.282 28.738 0.023 0.000 1.032 6 Q HN 0.215 nan 8.270 nan 0.000 0.510 7 L N 2.357 123.596 121.223 0.027 0.000 3.047 7 L HA 0.231 4.571 4.340 0.000 0.000 0.242 7 L C -0.114 176.766 176.870 0.017 0.000 1.315 7 L CA 0.301 55.153 54.840 0.020 0.000 1.042 7 L CB 0.254 42.323 42.059 0.016 0.000 1.420 7 L HN 0.192 nan 8.230 nan 0.000 0.517 8 E N -1.348 118.864 120.200 0.020 0.000 2.673 8 E HA -0.056 4.294 4.350 0.000 0.000 0.215 8 E C 1.210 177.820 176.600 0.016 0.000 0.935 8 E CA -0.053 56.353 56.400 0.010 0.000 1.341 8 E CB -0.123 29.581 29.700 0.007 0.000 1.277 8 E HN 0.209 nan 8.360 nan 0.000 0.667 9 Q N 1.680 121.495 119.800 0.026 0.000 2.472 9 Q HA -0.050 4.290 4.340 0.000 0.000 0.208 9 Q C 1.062 177.077 176.000 0.026 0.000 0.958 9 Q CA 1.177 56.998 55.803 0.031 0.000 0.932 9 Q CB 0.044 28.801 28.738 0.031 0.000 1.007 9 Q HN 0.486 nan 8.270 nan 0.000 0.508 10 E N 2.368 122.579 120.200 0.018 0.000 2.023 10 E HA -0.137 4.213 4.350 0.000 0.000 0.195 10 E C 0.531 177.139 176.600 0.014 0.000 0.964 10 E CA 0.344 56.753 56.400 0.014 0.000 0.845 10 E CB -1.072 28.634 29.700 0.010 0.000 0.813 10 E HN 0.550 nan 8.360 nan 0.000 0.476 11 Q N 1.122 120.926 119.800 0.006 0.000 2.263 11 Q HA 0.151 4.491 4.340 0.000 0.000 0.289 11 Q C -0.523 175.477 176.000 0.000 0.000 1.061 11 Q CA 0.140 55.944 55.803 0.001 0.000 0.927 11 Q CB 0.052 28.782 28.738 -0.012 0.000 1.154 11 Q HN 0.159 nan 8.270 nan 0.000 0.378 12 M N 0.418 120.027 119.600 0.015 0.000 2.360 12 M HA -0.206 4.274 4.480 0.000 0.000 0.202 12 M C -0.594 175.738 176.300 0.053 0.000 0.390 12 M CA 0.999 56.314 55.300 0.025 0.000 0.470 12 M CB -1.439 31.143 32.600 -0.031 0.000 1.637 12 M HN 0.861 nan 8.290 nan 0.000 0.885 13 K N -0.219 120.211 120.400 0.049 0.000 2.591 13 K HA -0.034 4.286 4.320 0.000 0.000 0.280 13 K C 0.011 176.673 176.600 0.103 0.000 0.964 13 K CA 0.500 56.823 56.287 0.060 0.000 1.014 13 K CB 0.188 32.712 32.500 0.040 0.000 0.877 13 K HN 0.431 nan 8.250 nan 0.000 0.502 14 Q N 2.439 122.303 119.800 0.105 0.000 2.828 14 Q HA -0.016 4.324 4.340 0.000 0.000 0.234 14 Q C -0.591 175.469 176.000 0.101 0.000 1.348 14 Q CA 0.491 56.373 55.803 0.132 0.000 0.878 14 Q CB -0.468 28.310 28.738 0.067 0.000 1.721 14 Q HN 0.498 nan 8.270 nan 0.000 0.550 15 D N -0.616 119.862 120.400 0.131 0.000 2.339 15 D HA 0.025 4.665 4.640 0.000 0.000 0.256 15 D C 0.249 176.591 176.300 0.069 0.000 1.214 15 D CA -0.628 53.416 54.000 0.072 0.000 0.877 15 D CB 0.845 41.675 40.800 0.049 0.000 1.111 15 D HN 0.211 nan 8.370 nan 0.000 0.478 16 V N 0.888 120.810 119.914 0.014 0.000 4.312 16 V HA -0.138 3.982 4.120 0.000 0.000 0.234 16 V C -1.867 174.210 176.094 -0.029 0.000 0.942 16 V CA -1.020 61.266 62.300 -0.024 0.000 0.940 16 V CB -1.783 30.007 31.823 -0.055 0.000 0.570 16 V HN 0.587 nan 8.190 nan 0.000 0.388 17 P HA 0.112 nan 4.420 nan 0.000 0.258 17 P C 0.665 177.933 177.300 -0.054 0.000 1.214 17 P CA 0.723 63.843 63.100 0.033 0.000 0.872 17 P CB 0.041 31.596 31.700 -0.242 0.000 0.890 18 S N 3.277 118.931 115.700 -0.076 0.000 2.953 18 S HA -0.161 4.309 4.470 0.000 0.000 0.348 18 S C 1.084 175.575 174.600 -0.182 0.000 1.215 18 S CA -0.273 57.755 58.200 -0.287 0.000 1.019 18 S CB -0.519 62.623 63.200 -0.097 0.000 0.726 18 S HN 0.228 nan 8.310 nan 0.000 0.503 19 F N 1.430 121.420 119.950 0.066 0.000 2.077 19 F HA -0.200 4.327 4.527 0.000 0.000 0.292 19 F C 1.924 177.760 175.800 0.061 0.000 1.120 19 F CA 1.774 59.803 58.000 0.049 0.000 1.246 19 F CB -0.992 38.033 39.000 0.041 0.000 0.941 19 F HN 0.445 nan 8.300 nan 0.000 0.514 20 R N 0.019 120.676 120.500 0.262 0.000 2.674 20 R HA 0.432 4.772 4.340 0.000 0.000 0.266 20 R C -2.518 173.870 176.300 0.148 0.000 1.016 20 R CA -2.926 53.281 56.100 0.178 0.000 1.062 20 R CB -0.340 30.061 30.300 0.168 0.000 1.142 20 R HN -0.201 nan 8.270 nan 0.000 0.517 21 P HA -0.051 nan 4.420 nan 0.000 0.264 21 P C -0.757 176.609 177.300 0.110 0.000 1.139 21 P CA 0.985 64.152 63.100 0.112 0.000 0.754 21 P CB 0.301 32.071 31.700 0.116 0.000 0.737 22 G N 2.704 111.558 108.800 0.089 0.000 2.269 22 G HA2 0.429 4.389 3.960 0.000 0.000 0.297 22 G HA3 0.429 4.389 3.960 0.000 0.000 0.297 22 G C -0.528 174.409 174.900 0.062 0.000 1.340 22 G CA 0.008 45.158 45.100 0.083 0.000 1.240 22 G HN 0.712 nan 8.290 nan 0.000 0.596 23 D N 1.169 121.603 120.400 0.058 0.000 3.292 23 D HA -0.405 4.235 4.640 0.000 0.000 0.175 23 D C 1.683 177.996 176.300 0.021 0.000 1.192 23 D CA 2.325 56.348 54.000 0.039 0.000 1.026 23 D CB -1.363 39.459 40.800 0.037 0.000 0.538 23 D HN 1.338 nan 8.370 nan 0.000 0.566 24 T N -2.106 112.456 114.554 0.013 0.000 2.918 24 T HA 0.018 4.368 4.350 0.000 0.000 0.271 24 T C 1.425 176.131 174.700 0.011 0.000 1.104 24 T CA 1.067 63.169 62.100 0.004 0.000 1.114 24 T CB -0.788 68.081 68.868 0.003 0.000 0.855 24 T HN 0.518 nan 8.240 nan 0.000 0.518 25 V N 3.543 123.473 119.914 0.026 0.000 2.780 25 V HA -0.065 4.055 4.120 0.000 0.000 0.301 25 V C 0.828 176.938 176.094 0.027 0.000 1.168 25 V CA 0.810 63.132 62.300 0.037 0.000 1.305 25 V CB -0.312 31.547 31.823 0.060 0.000 0.858 25 V HN 0.760 nan 8.190 nan 0.000 0.502 26 E N 4.278 124.494 120.200 0.027 0.000 3.303 26 E HA 0.405 4.755 4.350 0.000 0.000 0.215 26 E C -0.650 175.968 176.600 0.030 0.000 1.181 26 E CA -0.718 55.691 56.400 0.015 0.000 0.998 26 E CB 1.186 30.889 29.700 0.004 0.000 1.312 26 E HN 0.506 nan 8.360 nan 0.000 0.412 27 V N 0.839 120.778 119.914 0.042 0.000 2.439 27 V HA 0.159 4.279 4.120 0.000 0.000 0.271 27 V C 0.484 176.606 176.094 0.046 0.000 1.040 27 V CA -1.041 61.299 62.300 0.066 0.000 1.002 27 V CB 0.184 32.067 31.823 0.100 0.000 1.000 27 V HN 0.487 nan 8.190 nan 0.000 0.477 28 K N 5.061 125.499 120.400 0.063 0.000 2.419 28 K HA 0.189 4.509 4.320 0.000 0.000 0.282 28 K C 0.108 176.749 176.600 0.068 0.000 1.056 28 K CA 0.003 56.322 56.287 0.054 0.000 1.035 28 K CB 0.791 33.340 32.500 0.082 0.000 0.921 28 K HN 0.569 nan 8.250 nan 0.000 0.472 29 V N 3.393 123.276 119.914 -0.051 0.000 3.960 29 V HA 0.213 4.333 4.120 0.000 0.000 0.274 29 V C 0.005 176.101 176.094 0.002 0.000 0.973 29 V CA 0.670 62.824 62.300 -0.242 0.000 0.981 29 V CB 0.030 31.556 31.823 -0.495 0.000 1.222 29 V HN 1.023 nan 8.190 nan 0.000 0.437 30 W N -0.545 120.782 121.300 0.044 0.000 3.624 30 W HA 0.801 5.461 4.660 0.000 0.000 0.359 30 W C -0.798 175.741 176.519 0.033 0.000 1.122 30 W CA -0.394 56.983 57.345 0.053 0.000 1.009 30 W CB 0.839 30.326 29.460 0.045 0.000 1.586 30 W HN 0.538 nan 8.180 nan 0.000 0.610 31 V N -0.202 119.954 119.914 0.404 0.000 3.045 31 V HA 0.437 4.557 4.120 0.000 0.000 0.261 31 V C -1.756 174.460 176.094 0.202 0.000 1.836 31 V CA 0.046 62.479 62.300 0.222 0.000 0.950 31 V CB 1.513 33.370 31.823 0.058 0.000 1.363 31 V HN 1.335 nan 8.190 nan 0.000 0.454 32 V N 2.221 122.212 119.914 0.128 0.000 3.968 32 V HA 0.369 4.489 4.120 0.000 0.000 0.298 32 V C 0.546 176.667 176.094 0.045 0.000 1.699 32 V CA 0.377 62.730 62.300 0.088 0.000 1.282 32 V CB 0.626 32.503 31.823 0.090 0.000 0.994 32 V HN 0.932 nan 8.190 nan 0.000 0.402 33 E N 0.331 120.548 120.200 0.028 0.000 2.442 33 E HA 0.234 4.584 4.350 0.000 0.000 0.260 33 E C 1.053 177.648 176.600 -0.009 0.000 1.148 33 E CA 0.950 57.350 56.400 -0.001 0.000 0.976 33 E CB 1.219 30.902 29.700 -0.028 0.000 0.967 33 E HN 0.435 nan 8.360 nan 0.000 0.454 34 G N -0.115 108.675 108.800 -0.016 0.000 2.724 34 G HA2 -0.032 3.928 3.960 0.000 0.000 0.217 34 G HA3 -0.032 3.928 3.960 0.000 0.000 0.217 34 G C 0.692 175.574 174.900 -0.030 0.000 1.251 34 G CA 0.872 45.961 45.100 -0.018 0.000 0.867 34 G HN 0.507 nan 8.290 nan 0.000 0.590 35 S N -0.914 114.766 115.700 -0.033 0.000 1.906 35 S HA -0.257 4.213 4.470 0.000 0.000 0.229 35 S C 1.022 175.602 174.600 -0.034 0.000 1.003 35 S CA 2.419 60.594 58.200 -0.041 0.000 1.559 35 S CB -1.061 62.105 63.200 -0.057 0.000 2.023 35 S HN 1.022 nan 8.310 nan 0.000 0.555 36 K N 1.477 121.860 120.400 -0.029 0.000 1.850 36 K HA 0.698 5.018 4.320 0.000 0.000 0.251 36 K C -0.920 175.669 176.600 -0.018 0.000 0.971 36 K CA -0.938 55.334 56.287 -0.024 0.000 0.853 36 K CB 0.099 32.583 32.500 -0.027 0.000 1.870 36 K HN 0.119 nan 8.250 nan 0.000 0.704 37 K N 1.070 121.461 120.400 -0.015 0.000 2.437 37 K HA 0.064 4.384 4.320 0.000 0.000 0.277 37 K C -0.176 176.420 176.600 -0.007 0.000 1.073 37 K CA -0.176 56.105 56.287 -0.010 0.000 1.105 37 K CB 0.363 32.858 32.500 -0.008 0.000 0.881 37 K HN 0.357 nan 8.250 nan 0.000 0.475 38 R N 4.133 124.630 120.500 -0.005 0.000 2.842 38 R HA 0.013 4.353 4.340 0.000 0.000 0.260 38 R C -0.409 175.893 176.300 0.004 0.000 1.495 38 R CA 0.326 56.425 56.100 -0.001 0.000 1.024 38 R CB -1.113 29.187 30.300 0.000 0.000 1.147 38 R HN 0.923 nan 8.270 nan 0.000 0.553 39 L N 1.795 123.021 121.223 0.005 0.000 3.902 39 L HA 0.107 4.447 4.340 0.000 0.000 0.375 39 L C -0.380 176.499 176.870 0.016 0.000 1.252 39 L CA -0.325 54.522 54.840 0.012 0.000 1.221 39 L CB 0.471 42.535 42.059 0.009 0.000 1.484 39 L HN 0.205 nan 8.230 nan 0.000 0.620 40 Q N 1.432 121.238 119.800 0.011 0.000 2.300 40 Q HA 0.432 4.772 4.340 0.000 0.000 0.280 40 Q C 0.527 176.550 176.000 0.038 0.000 1.033 40 Q CA 0.532 56.340 55.803 0.008 0.000 0.903 40 Q CB 1.269 30.004 28.738 -0.005 0.000 1.195 40 Q HN 0.335 nan 8.270 nan 0.000 0.386 41 A N 2.530 125.377 122.820 0.044 0.000 2.896 41 A HA 0.639 4.959 4.320 0.000 0.000 0.232 41 A C -0.123 177.556 177.584 0.158 0.000 1.809 41 A CA -0.376 51.744 52.037 0.139 0.000 0.855 41 A CB -0.243 18.881 19.000 0.207 0.000 1.773 41 A HN 0.687 nan 8.150 nan 0.000 0.644 42 F N -1.307 118.665 119.950 0.037 0.000 2.266 42 F HA 0.708 5.235 4.527 0.000 0.000 0.287 42 F C 0.198 176.028 175.800 0.050 0.000 1.255 42 F CA -0.285 57.749 58.000 0.056 0.000 1.201 42 F CB -0.215 38.820 39.000 0.058 0.000 1.450 42 F HN 0.648 nan 8.300 nan 0.000 0.510 43 E N -1.808 118.370 120.200 -0.037 0.000 2.432 43 E HA 0.629 4.979 4.350 0.000 0.000 0.279 43 E C -1.338 175.279 176.600 0.029 0.000 1.099 43 E CA -0.471 55.832 56.400 -0.162 0.000 0.859 43 E CB 1.526 31.176 29.700 -0.083 0.000 1.402 43 E HN 1.131 nan 8.360 nan 0.000 0.451 44 G N -0.395 108.401 108.800 -0.006 0.000 2.696 44 G HA2 0.668 4.628 3.960 0.000 0.000 0.295 44 G HA3 0.668 4.628 3.960 0.000 0.000 0.295 44 G C -1.568 173.343 174.900 0.019 0.000 1.398 44 G CA -0.246 44.882 45.100 0.047 0.000 0.920 44 G HN 0.854 nan 8.290 nan 0.000 0.492 45 V N 1.024 120.949 119.914 0.020 0.000 2.915 45 V HA 0.463 4.583 4.120 0.000 0.000 0.282 45 V C -0.844 175.243 176.094 -0.012 0.000 1.445 45 V CA -0.604 61.696 62.300 0.001 0.000 0.953 45 V CB 1.622 33.447 31.823 0.002 0.000 1.140 45 V HN 0.847 nan 8.190 nan 0.000 0.440 46 V N 7.136 127.039 119.914 -0.018 0.000 2.775 46 V HA 0.468 4.588 4.120 0.000 0.000 0.299 46 V C 0.447 176.511 176.094 -0.050 0.000 1.062 46 V CA 0.012 62.299 62.300 -0.023 0.000 1.063 46 V CB 1.243 33.054 31.823 -0.019 0.000 0.994 46 V HN 0.707 nan 8.190 nan 0.000 0.483 47 I N 1.264 121.808 120.570 -0.043 0.000 4.039 47 I HA 0.956 5.126 4.170 0.000 0.000 0.245 47 I C 0.483 176.571 176.117 -0.049 0.000 1.135 47 I CA -0.381 60.882 61.300 -0.062 0.000 1.354 47 I CB 0.845 38.812 38.000 -0.055 0.000 1.382 47 I HN 0.760 nan 8.210 nan 0.000 0.455 48 A N -0.288 122.504 122.820 -0.047 0.000 5.993 48 A HA 0.598 4.918 4.320 0.000 0.000 0.146 48 A C -0.018 177.547 177.584 -0.031 0.000 0.931 48 A CA -0.327 51.687 52.037 -0.039 0.000 1.254 48 A CB -0.065 18.902 19.000 -0.055 0.000 2.393 48 A HN 0.446 nan 8.150 nan 0.000 1.132 49 I N -0.987 119.557 120.570 -0.043 0.000 6.716 49 I HA 0.312 4.482 4.170 0.000 0.000 0.217 49 I C 0.618 176.702 176.117 -0.055 0.000 0.799 49 I CA -0.339 60.938 61.300 -0.038 0.000 2.008 49 I CB -0.333 37.636 38.000 -0.052 0.000 1.333 49 I HN 0.688 nan 8.210 nan 0.000 0.480 50 R N 0.828 121.272 120.500 -0.092 0.000 3.610 50 R HA -0.188 4.152 4.340 0.000 0.000 0.274 50 R C -0.543 175.728 176.300 -0.048 0.000 1.123 50 R CA -0.008 56.026 56.100 -0.110 0.000 0.747 50 R CB -2.589 27.646 30.300 -0.109 0.000 1.149 50 R HN 0.518 nan 8.270 nan 0.000 0.471 51 N N 1.113 119.808 118.700 -0.009 0.000 2.239 51 N HA 0.095 4.835 4.740 0.000 0.000 0.225 51 N C 0.379 175.931 175.510 0.070 0.000 1.283 51 N CA 0.450 53.529 53.050 0.049 0.000 0.868 51 N CB 0.352 38.896 38.487 0.096 0.000 1.098 51 N HN 0.365 nan 8.380 nan 0.000 0.436 52 R N -1.105 119.460 120.500 0.107 0.000 2.741 52 R HA 0.600 4.940 4.340 0.000 0.000 0.276 52 R C -1.661 174.743 176.300 0.174 0.000 1.028 52 R CA -0.312 55.863 56.100 0.126 0.000 0.865 52 R CB 0.959 31.311 30.300 0.086 0.000 1.268 52 R HN 0.813 nan 8.270 nan 0.000 0.475 53 G N 1.591 110.503 108.800 0.186 0.000 2.528 53 G HA2 0.169 4.129 3.960 0.000 0.000 0.681 53 G HA3 0.169 4.129 3.960 0.000 0.000 0.681 53 G C -1.820 173.220 174.900 0.234 0.000 1.340 53 G CA -0.671 44.586 45.100 0.263 0.000 0.855 53 G HN 0.273 nan 8.290 nan 0.000 0.649 54 L N 1.083 122.454 121.223 0.247 0.000 2.777 54 L HA 0.612 4.952 4.340 0.000 0.000 0.241 54 L C 2.143 179.128 176.870 0.191 0.000 1.854 54 L CA -0.096 54.876 54.840 0.220 0.000 2.070 54 L CB -0.478 41.711 42.059 0.216 0.000 2.441 54 L HN 0.925 nan 8.230 nan 0.000 0.587 55 H N -0.343 118.765 119.070 0.063 0.000 2.275 55 H HA 0.023 4.579 4.556 -0.000 0.000 0.315 55 H C 1.862 177.236 175.328 0.078 0.000 1.058 55 H CA 1.353 57.413 56.048 0.020 0.000 1.387 55 H CB -1.034 28.736 29.762 0.012 0.000 1.435 55 H HN 0.483 nan 8.280 nan 0.000 0.530 56 S N 2.133 117.537 115.700 -0.494 0.000 2.502 56 S HA -0.048 4.422 4.470 0.000 0.000 0.219 56 S C 1.590 176.181 174.600 -0.015 0.000 1.064 56 S CA 0.778 58.847 58.200 -0.218 0.000 1.173 56 S CB -1.122 61.882 63.200 -0.326 0.000 1.118 56 S HN 0.778 nan 8.310 nan 0.000 0.406 57 A N 2.186 124.946 122.820 -0.100 0.000 2.774 57 A HA 0.576 4.896 4.320 0.000 0.000 0.326 57 A C -0.048 177.554 177.584 0.030 0.000 1.478 57 A CA -0.979 51.027 52.037 -0.052 0.000 1.099 57 A CB -1.007 17.885 19.000 -0.180 0.000 1.148 57 A HN 0.554 nan 8.150 nan 0.000 0.519 58 F N 0.602 120.525 119.950 -0.045 0.000 2.377 58 F HA 0.833 5.360 4.527 0.000 0.000 0.328 58 F C 0.131 175.969 175.800 0.065 0.000 1.094 58 F CA -0.923 57.085 58.000 0.014 0.000 1.093 58 F CB 0.443 39.467 39.000 0.039 0.000 1.214 58 F HN 0.158 nan 8.300 nan 0.000 0.518 59 T N 1.866 116.450 114.554 0.050 0.000 2.924 59 T HA 0.456 4.806 4.350 0.000 0.000 0.291 59 T C 0.980 175.707 174.700 0.045 0.000 1.045 59 T CA -0.616 61.473 62.100 -0.018 0.000 1.015 59 T CB 2.194 71.091 68.868 0.050 0.000 1.103 59 T HN 0.543 nan 8.240 nan 0.000 0.496 60 V N 1.961 121.867 119.914 -0.013 0.000 2.271 60 V HA 0.049 4.169 4.120 0.000 0.000 0.221 60 V C 1.193 177.306 176.094 0.030 0.000 0.991 60 V CA 1.299 63.605 62.300 0.009 0.000 1.008 60 V CB -0.619 31.154 31.823 -0.084 0.000 0.653 60 V HN 1.018 nan 8.190 nan 0.000 0.473 61 R N -1.314 119.177 120.500 -0.015 0.000 3.247 61 R HA 0.148 4.488 4.340 0.000 0.000 0.272 61 R C -1.488 174.775 176.300 -0.062 0.000 0.916 61 R CA -0.920 55.171 56.100 -0.016 0.000 0.799 61 R CB 0.130 30.427 30.300 -0.004 0.000 1.579 61 R HN 0.139 nan 8.270 nan 0.000 0.469 62 K N 1.799 122.156 120.400 -0.072 0.000 2.228 62 K HA 0.175 4.495 4.320 0.000 0.000 0.284 62 K C 1.495 178.003 176.600 -0.153 0.000 1.088 62 K CA -0.204 56.014 56.287 -0.116 0.000 0.941 62 K CB 0.199 32.639 32.500 -0.098 0.000 1.158 62 K HN 0.366 nan 8.250 nan 0.000 0.438 63 I N 1.511 121.950 120.570 -0.218 0.000 2.141 63 I HA -0.392 3.778 4.170 0.000 0.000 0.243 63 I C 1.058 177.059 176.117 -0.193 0.000 1.035 63 I CA 1.803 62.962 61.300 -0.235 0.000 1.302 63 I CB -1.519 36.248 38.000 -0.388 0.000 1.006 63 I HN 0.807 nan 8.210 nan 0.000 0.413 64 S N 0.974 116.545 115.700 -0.215 0.000 3.550 64 S HA -0.270 4.200 4.470 0.000 0.000 0.372 64 S C 0.175 174.697 174.600 -0.130 0.000 0.966 64 S CA 0.873 58.979 58.200 -0.156 0.000 1.229 64 S CB -2.750 60.380 63.200 -0.117 0.000 0.917 64 S HN 0.761 nan 8.310 nan 0.000 0.496 65 N N 0.214 118.824 118.700 -0.151 0.000 2.479 65 N HA 0.500 5.240 4.740 0.000 0.000 0.285 65 N C 1.444 176.909 175.510 -0.074 0.000 1.075 65 N CA -0.122 52.867 53.050 -0.102 0.000 0.967 65 N CB 0.749 39.175 38.487 -0.101 0.000 1.137 65 N HN 0.378 nan 8.380 nan 0.000 0.472 66 G N 1.844 110.614 108.800 -0.050 0.000 2.394 66 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 66 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 66 G C 0.618 175.503 174.900 -0.026 0.000 1.165 66 G CA 0.328 45.407 45.100 -0.037 0.000 0.784 66 G HN 0.683 nan 8.290 nan 0.000 0.535 67 E N 0.420 120.608 120.200 -0.020 0.000 2.508 67 E HA 0.386 4.736 4.350 0.000 0.000 0.266 67 E C 1.042 177.639 176.600 -0.005 0.000 1.010 67 E CA 1.025 57.419 56.400 -0.010 0.000 0.955 67 E CB -0.124 29.573 29.700 -0.005 0.000 0.946 67 E HN 0.854 nan 8.360 nan 0.000 0.454 68 G N 1.581 110.381 108.800 -0.000 0.000 2.750 68 G HA2 -0.267 3.693 3.960 0.000 0.000 0.228 68 G HA3 -0.267 3.693 3.960 0.000 0.000 0.228 68 G C 0.878 175.780 174.900 0.002 0.000 1.367 68 G CA -0.393 44.711 45.100 0.006 0.000 0.871 68 G HN 0.739 nan 8.290 nan 0.000 0.560 69 V N -0.339 119.579 119.914 0.007 0.000 2.278 69 V HA -0.060 4.060 4.120 0.000 0.000 0.251 69 V C 1.766 177.857 176.094 -0.004 0.000 1.062 69 V CA 3.233 65.535 62.300 0.003 0.000 1.038 69 V CB -0.518 31.311 31.823 0.010 0.000 0.646 69 V HN 0.866 nan 8.190 nan 0.000 0.447 70 E N -1.898 118.299 120.200 -0.005 0.000 2.897 70 E HA 0.297 4.647 4.350 0.000 0.000 0.132 70 E C -0.762 175.807 176.600 -0.050 0.000 2.053 70 E CA 0.161 56.545 56.400 -0.027 0.000 1.228 70 E CB 0.749 30.432 29.700 -0.028 0.000 1.605 70 E HN 0.499 nan 8.360 nan 0.000 0.859 71 R N -0.791 119.661 120.500 -0.081 0.000 3.091 71 R HA 0.830 5.170 4.340 0.000 0.000 0.266 71 R C -0.304 175.845 176.300 -0.251 0.000 0.981 71 R CA -0.060 55.921 56.100 -0.198 0.000 0.845 71 R CB 0.573 30.732 30.300 -0.235 0.000 1.498 71 R HN 0.503 nan 8.270 nan 0.000 0.437 72 V N -1.677 117.928 119.914 -0.515 0.000 2.694 72 V HA 0.290 4.410 4.120 0.000 0.000 0.318 72 V C -1.460 174.142 176.094 -0.820 0.000 1.994 72 V CA 0.303 62.354 62.300 -0.416 0.000 0.870 72 V CB -0.889 30.863 31.823 -0.117 0.000 1.150 72 V HN 1.994 nan 8.190 nan 0.000 0.304 73 F N 0.069 119.991 119.950 -0.047 0.000 1.381 73 F HA 0.272 4.799 4.527 -0.000 0.000 0.071 73 F C -0.882 174.872 175.800 -0.077 0.000 0.137 73 F CA 0.955 58.921 58.000 -0.057 0.000 0.292 73 F CB -0.955 38.008 39.000 -0.061 0.000 0.753 73 F HN 1.527 nan 8.300 nan 0.000 0.663 74 Q N 0.221 120.200 119.800 0.298 0.000 2.852 74 Q HA 0.288 4.628 4.340 0.000 0.000 0.250 74 Q C -1.324 174.682 176.000 0.009 0.000 0.988 74 Q CA 0.004 55.878 55.803 0.119 0.000 0.905 74 Q CB 1.539 30.263 28.738 -0.024 0.000 1.896 74 Q HN 1.214 nan 8.270 nan 0.000 0.464 75 T N 1.965 116.462 114.554 -0.095 0.000 2.767 75 T HA 0.519 4.869 4.350 0.000 0.000 0.284 75 T C -0.292 174.264 174.700 -0.241 0.000 0.973 75 T CA -0.240 61.727 62.100 -0.221 0.000 0.996 75 T CB -0.031 68.682 68.868 -0.259 0.000 0.927 75 T HN 0.561 nan 8.240 nan 0.000 0.456 76 H N 2.592 121.613 119.070 -0.083 0.000 3.094 76 H HA 0.402 4.958 4.556 -0.000 0.000 0.320 76 H C 0.145 175.368 175.328 -0.176 0.000 1.000 76 H CA -0.517 55.447 56.048 -0.139 0.000 1.413 76 H CB -0.049 29.641 29.762 -0.119 0.000 1.405 76 H HN 0.435 nan 8.280 nan 0.000 0.586 77 S N 4.088 119.689 115.700 -0.165 0.000 2.454 77 S HA 0.482 4.953 4.470 0.000 0.000 0.306 77 S C -2.698 171.498 174.600 -0.674 0.000 1.100 77 S CA -1.639 56.451 58.200 -0.182 0.000 1.087 77 S CB 2.231 65.430 63.200 -0.002 0.000 1.019 77 S HN 0.707 nan 8.310 nan 0.000 0.480 78 P HA 0.472 nan 4.420 nan 0.000 0.277 78 P C -0.607 176.778 177.300 0.143 0.000 1.276 78 P CA -0.474 62.654 63.100 0.047 0.000 0.788 78 P CB 0.843 32.580 31.700 0.061 0.000 1.114 79 V N -0.690 119.316 119.914 0.152 0.000 3.278 79 V HA 0.071 4.191 4.120 0.000 0.000 0.288 79 V C 1.337 177.493 176.094 0.102 0.000 1.514 79 V CA -0.358 62.036 62.300 0.157 0.000 1.051 79 V CB 1.484 33.311 31.823 0.006 0.000 1.163 79 V HN 0.408 nan 8.190 nan 0.000 0.458 80 V N 0.083 120.048 119.914 0.085 0.000 2.527 80 V HA -0.085 4.035 4.120 0.000 0.000 0.255 80 V C 0.810 176.934 176.094 0.050 0.000 1.081 80 V CA 2.232 64.564 62.300 0.054 0.000 1.092 80 V CB -0.789 31.059 31.823 0.043 0.000 0.673 80 V HN 0.987 nan 8.190 nan 0.000 0.470 81 D N 0.283 120.724 120.400 0.069 0.000 2.863 81 D HA 0.388 5.028 4.640 0.000 0.000 0.323 81 D C -0.034 176.409 176.300 0.237 0.000 1.286 81 D CA 0.121 54.183 54.000 0.103 0.000 0.921 81 D CB 1.063 41.905 40.800 0.071 0.000 1.024 81 D HN 0.407 nan 8.370 nan 0.000 0.505 82 S N 0.787 116.589 115.700 0.170 0.000 2.638 82 S HA 0.813 5.283 4.470 0.000 0.000 0.302 82 S C -0.996 173.334 174.600 -0.449 0.000 1.096 82 S CA -0.596 57.700 58.200 0.160 0.000 0.953 82 S CB 1.702 65.007 63.200 0.176 0.000 1.107 82 S HN 0.362 nan 8.310 nan 0.000 0.503 83 I N 0.983 120.706 120.570 -1.411 0.000 3.099 83 I HA 0.346 4.516 4.170 0.000 0.000 0.308 83 I C -0.294 175.009 176.117 -1.357 0.000 1.405 83 I CA -0.376 60.308 61.300 -1.026 0.000 0.953 83 I CB 1.696 39.349 38.000 -0.578 0.000 1.324 83 I HN 0.740 nan 8.210 nan 0.000 0.495 84 S N 1.090 116.390 115.700 -0.666 0.000 2.569 84 S HA 0.352 4.822 4.470 0.000 0.000 0.274 84 S C -0.053 174.364 174.600 -0.304 0.000 1.353 84 S CA -0.183 57.744 58.200 -0.455 0.000 1.023 84 S CB 1.251 64.317 63.200 -0.224 0.000 0.876 84 S HN 0.426 nan 8.310 nan 0.000 0.540 85 V N 0.742 120.618 119.914 -0.064 0.000 3.285 85 V HA 0.825 4.945 4.120 0.000 0.000 0.302 85 V C -0.389 175.776 176.094 0.118 0.000 1.247 85 V CA -0.379 62.048 62.300 0.211 0.000 1.035 85 V CB 2.266 34.349 31.823 0.434 0.000 1.223 85 V HN 0.851 nan 8.190 nan 0.000 0.475 86 K N -0.260 120.228 120.400 0.147 0.000 2.092 86 K HA 0.589 4.909 4.320 0.000 0.000 0.252 86 K C -0.552 176.127 176.600 0.130 0.000 0.988 86 K CA -0.607 55.749 56.287 0.116 0.000 0.837 86 K CB 0.962 33.522 32.500 0.100 0.000 1.493 86 K HN 0.732 nan 8.250 nan 0.000 0.449 87 R N 0.293 120.864 120.500 0.119 0.000 2.748 87 R HA 0.646 4.986 4.340 0.000 0.000 0.220 87 R C 0.058 176.411 176.300 0.088 0.000 1.404 87 R CA -0.320 55.850 56.100 0.117 0.000 1.039 87 R CB 0.171 30.538 30.300 0.112 0.000 1.904 87 R HN 0.829 nan 8.270 nan 0.000 0.529 88 R N -1.274 119.271 120.500 0.074 0.000 4.284 88 R HA 0.206 4.546 4.340 0.000 0.000 0.152 88 R C 0.043 176.370 176.300 0.044 0.000 0.790 88 R CA 0.083 56.216 56.100 0.055 0.000 0.524 88 R CB -0.731 29.601 30.300 0.053 0.000 1.686 88 R HN 0.666 nan 8.270 nan 0.000 0.342 89 G N 0.227 109.048 108.800 0.036 0.000 2.636 89 G HA2 0.421 4.381 3.960 0.000 0.000 0.246 89 G HA3 0.421 4.381 3.960 0.000 0.000 0.246 89 G C -0.087 174.831 174.900 0.030 0.000 1.216 89 G CA 0.068 45.185 45.100 0.028 0.000 0.854 89 G HN 0.709 nan 8.290 nan 0.000 0.572 90 A N 1.161 123.994 122.820 0.022 0.000 3.091 90 A HA 0.559 4.879 4.320 0.000 0.000 0.264 90 A C 0.845 178.440 177.584 0.018 0.000 1.673 90 A CA -0.036 52.013 52.037 0.019 0.000 1.362 90 A CB -1.068 17.939 19.000 0.012 0.000 1.137 90 A HN 1.752 nan 8.150 nan 0.000 0.617 91 V N -0.048 119.881 119.914 0.024 0.000 3.902 91 V HA -0.288 3.832 4.120 0.000 0.000 0.552 91 V C 0.810 176.915 176.094 0.017 0.000 0.753 91 V CA 1.286 63.601 62.300 0.024 0.000 2.128 91 V CB -0.732 31.105 31.823 0.022 0.000 2.493 91 V HN 0.999 nan 8.190 nan 0.000 0.525 92 R N 0.646 121.156 120.500 0.017 0.000 4.066 92 R HA 0.649 4.989 4.340 0.000 0.000 0.183 92 R C -1.176 175.133 176.300 0.015 0.000 0.838 92 R CA -0.011 56.097 56.100 0.013 0.000 0.615 92 R CB 0.751 31.056 30.300 0.009 0.000 1.595 92 R HN 1.084 nan 8.270 nan 0.000 0.355 93 K N -1.397 119.011 120.400 0.014 0.000 2.639 93 K HA 0.756 5.076 4.320 0.000 0.000 0.279 93 K C -0.633 175.977 176.600 0.016 0.000 0.976 93 K CA -0.244 56.054 56.287 0.018 0.000 0.861 93 K CB 1.808 34.318 32.500 0.017 0.000 1.436 93 K HN 0.573 nan 8.250 nan 0.000 0.400 94 A N 0.874 123.709 122.820 0.026 0.000 3.507 94 A HA 0.281 4.601 4.320 0.000 0.000 0.159 94 A C -1.104 176.513 177.584 0.054 0.000 1.313 94 A CA 0.545 52.597 52.037 0.025 0.000 1.300 94 A CB -0.056 18.945 19.000 0.003 0.000 1.020 94 A HN 0.681 nan 8.150 nan 0.000 0.470 95 K N 0.956 121.401 120.400 0.075 0.000 2.140 95 K HA 0.305 4.625 4.320 0.000 0.000 0.354 95 K C -1.350 175.381 176.600 0.219 0.000 1.721 95 K CA 0.031 56.416 56.287 0.164 0.000 1.026 95 K CB -0.415 32.214 32.500 0.216 0.000 1.398 95 K HN 0.912 nan 8.250 nan 0.000 0.449 96 L N 3.321 124.671 121.223 0.212 0.000 2.331 96 L HA 0.630 4.970 4.340 0.000 0.000 0.278 96 L C 0.667 177.801 176.870 0.439 0.000 1.106 96 L CA 0.173 55.141 54.840 0.212 0.000 0.824 96 L CB -0.656 41.481 42.059 0.130 0.000 1.142 96 L HN 0.993 nan 8.230 nan 0.000 0.443 97 Y N 2.217 122.556 120.300 0.066 0.000 3.231 97 Y HA -0.011 4.539 4.550 0.000 0.000 0.399 97 Y C -1.030 174.968 175.900 0.163 0.000 1.488 97 Y CA -0.637 57.524 58.100 0.102 0.000 1.474 97 Y CB -1.546 36.976 38.460 0.104 0.000 0.843 97 Y HN 0.592 nan 8.280 nan 0.000 0.366 98 Y N 2.898 122.642 120.300 -0.928 0.000 2.287 98 Y HA 0.663 5.213 4.550 -0.000 0.000 0.321 98 Y C -2.107 173.547 175.900 -0.410 0.000 1.173 98 Y CA -1.734 55.870 58.100 -0.827 0.000 1.124 98 Y CB 1.554 39.229 38.460 -1.308 0.000 1.201 98 Y HN 0.422 nan 8.280 nan 0.000 0.421 99 L N 7.790 128.509 121.223 -0.840 0.000 2.595 99 L HA 0.500 4.840 4.340 0.000 0.000 0.259 99 L C -0.513 176.039 176.870 -0.529 0.000 1.033 99 L CA -0.516 53.927 54.840 -0.661 0.000 0.901 99 L CB 0.442 42.325 42.059 -0.294 0.000 1.151 99 L HN 0.668 nan 8.230 nan 0.000 0.453 100 R N 1.864 121.992 120.500 -0.620 0.000 0.882 100 R HA 0.246 4.586 4.340 0.000 0.000 0.048 100 R C 0.124 176.309 176.300 -0.191 0.000 0.434 100 R CA 0.295 56.212 56.100 -0.305 0.000 2.152 100 R CB -0.273 29.912 30.300 -0.192 0.000 0.480 100 R HN 0.743 nan 8.270 nan 0.000 0.799 101 E N -0.783 119.345 120.200 -0.121 0.000 5.952 101 E HA -0.341 4.009 4.350 0.000 0.000 0.178 101 E C 0.535 177.086 176.600 -0.081 0.000 1.486 101 E CA 0.886 57.235 56.400 -0.085 0.000 2.534 101 E CB -0.319 29.331 29.700 -0.083 0.000 1.952 101 E HN 0.565 nan 8.360 nan 0.000 0.448 102 R N -1.316 119.145 120.500 -0.065 0.000 3.986 102 R HA -0.223 4.117 4.340 0.000 0.000 0.379 102 R C 0.177 176.444 176.300 -0.055 0.000 0.669 102 R CA 2.495 58.560 56.100 -0.059 0.000 1.661 102 R CB -2.012 28.246 30.300 -0.071 0.000 2.089 102 R HN 0.679 nan 8.270 nan 0.000 0.432 103 T N -0.867 113.653 114.554 -0.058 0.000 2.875 103 T HA 0.477 4.827 4.350 0.000 0.000 0.284 103 T C 0.992 175.669 174.700 -0.038 0.000 0.995 103 T CA 1.329 63.399 62.100 -0.050 0.000 1.060 103 T CB 1.196 70.031 68.868 -0.054 0.000 0.967 103 T HN 0.711 nan 8.240 nan 0.000 0.476 104 G N 3.072 111.853 108.800 -0.031 0.000 2.166 104 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 104 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 104 G C 0.175 175.061 174.900 -0.022 0.000 0.986 104 G CA 0.830 45.916 45.100 -0.023 0.000 0.683 104 G HN 0.986 nan 8.290 nan 0.000 0.527 105 K N -0.868 119.516 120.400 -0.026 0.000 3.152 105 K HA 0.610 4.930 4.320 0.000 0.000 0.206 105 K C -0.270 176.314 176.600 -0.027 0.000 1.284 105 K CA 0.532 56.804 56.287 -0.024 0.000 0.813 105 K CB 0.108 32.593 32.500 -0.024 0.000 1.185 105 K HN 1.060 nan 8.250 nan 0.000 0.550 106 A N 1.430 124.235 122.820 -0.026 0.000 2.431 106 A HA 0.874 5.194 4.320 0.000 0.000 0.318 106 A C -0.583 176.988 177.584 -0.021 0.000 1.330 106 A CA 0.041 52.062 52.037 -0.027 0.000 0.804 106 A CB 0.643 19.625 19.000 -0.031 0.000 1.135 106 A HN 0.573 nan 8.150 nan 0.000 0.483 107 A N 1.684 124.493 122.820 -0.018 0.000 2.504 107 A HA 0.801 5.121 4.320 0.000 0.000 0.285 107 A C 0.995 178.571 177.584 -0.013 0.000 1.261 107 A CA -0.386 51.642 52.037 -0.014 0.000 0.741 107 A CB 0.504 19.497 19.000 -0.012 0.000 1.327 107 A HN 0.769 nan 8.150 nan 0.000 0.441 108 R N 0.383 120.877 120.500 -0.010 0.000 2.205 108 R HA -0.184 4.156 4.340 0.000 0.000 0.221 108 R C 1.764 178.058 176.300 -0.009 0.000 1.101 108 R CA 2.831 58.926 56.100 -0.009 0.000 0.869 108 R CB -1.249 29.047 30.300 -0.006 0.000 0.815 108 R HN 0.969 nan 8.270 nan 0.000 0.434 109 I N -1.505 119.060 120.570 -0.008 0.000 3.010 109 I HA -0.116 4.054 4.170 0.000 0.000 0.271 109 I C 1.036 177.147 176.117 -0.010 0.000 1.293 109 I CA 1.119 62.414 61.300 -0.008 0.000 1.452 109 I CB -0.227 37.769 38.000 -0.006 0.000 1.082 109 I HN 0.056 nan 8.210 nan 0.000 0.484 110 K N 2.193 122.586 120.400 -0.013 0.000 2.063 110 K HA 0.085 4.405 4.320 0.000 0.000 0.204 110 K C 0.891 177.479 176.600 -0.020 0.000 1.039 110 K CA 0.863 57.140 56.287 -0.016 0.000 0.957 110 K CB -0.497 31.993 32.500 -0.017 0.000 0.764 110 K HN 0.670 nan 8.250 nan 0.000 0.447 111 E N 1.169 121.357 120.200 -0.021 0.000 2.391 111 E HA 0.113 4.463 4.350 0.000 0.000 0.255 111 E C -0.536 176.052 176.600 -0.020 0.000 1.187 111 E CA -0.420 55.966 56.400 -0.024 0.000 0.941 111 E CB 0.437 30.122 29.700 -0.025 0.000 1.010 111 E HN 0.077 nan 8.360 nan 0.000 0.458 112 R N -0.921 119.566 120.500 -0.022 0.000 3.946 112 R HA -0.173 4.167 4.340 0.000 0.000 0.329 112 R C -0.584 175.707 176.300 -0.014 0.000 1.209 112 R CA 0.816 56.907 56.100 -0.016 0.000 0.909 112 R CB -1.494 28.799 30.300 -0.011 0.000 1.355 112 R HN 0.551 nan 8.270 nan 0.000 0.539 113 L N 0.550 121.763 121.223 -0.017 0.000 2.493 113 L HA 0.373 4.713 4.340 0.000 0.000 0.265 113 L C -0.225 176.633 176.870 -0.020 0.000 0.954 113 L CA -0.638 54.194 54.840 -0.015 0.000 0.844 113 L CB 1.815 43.867 42.059 -0.012 0.000 1.302 113 L HN 0.054 nan 8.230 nan 0.000 0.405 114 N N 0.000 118.690 118.700 -0.017 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 114 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667