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 3e1d_1_I 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 0.000 174.603 174.600 0.006 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.204 63.200 0.006 0.000 0.593 2 N N 0.010 118.713 118.700 0.005 0.000 6.461 2 N HA -0.206 4.534 4.740 -0.000 0.000 0.395 2 N C -1.049 174.464 175.510 0.006 0.000 0.932 2 N CA 0.816 53.869 53.050 0.005 0.000 1.356 2 N CB -0.741 37.749 38.487 0.005 0.000 0.799 2 N HN 0.356 nan 8.380 nan 0.000 0.402 3 I N 1.611 122.184 120.570 0.006 0.000 2.436 3 I HA 0.115 4.285 4.170 -0.000 0.000 0.289 3 I C 1.091 177.212 176.117 0.008 0.000 1.083 3 I CA 0.480 61.784 61.300 0.006 0.000 1.372 3 I CB 0.116 38.120 38.000 0.006 0.000 1.408 3 I HN 0.484 nan 8.210 nan 0.000 0.516 4 I N 2.450 123.025 120.570 0.009 0.000 3.746 4 I HA 0.292 4.462 4.170 -0.000 0.000 0.262 4 I C 1.597 177.722 176.117 0.013 0.000 1.153 4 I CA -0.074 61.232 61.300 0.011 0.000 1.395 4 I CB -0.193 37.813 38.000 0.010 0.000 1.589 4 I HN 0.207 nan 8.210 nan 0.000 0.441 5 K N 0.669 121.077 120.400 0.014 0.000 2.116 5 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 5 K C 2.105 178.715 176.600 0.018 0.000 1.052 5 K CA 1.498 57.796 56.287 0.018 0.000 0.952 5 K CB -0.019 32.492 32.500 0.018 0.000 0.729 5 K HN 0.334 nan 8.250 nan 0.000 0.446 6 Q N 0.347 120.155 119.800 0.014 0.000 2.212 6 Q HA 0.004 4.344 4.340 -0.000 0.000 0.199 6 Q C 1.879 177.883 176.000 0.007 0.000 0.950 6 Q CA 0.613 56.423 55.803 0.011 0.000 0.863 6 Q CB 0.148 28.891 28.738 0.008 0.000 0.944 6 Q HN 0.142 nan 8.270 nan 0.000 0.465 7 L N 0.658 121.885 121.223 0.006 0.000 2.022 7 L HA 0.043 4.383 4.340 -0.000 0.000 0.204 7 L C 0.433 177.300 176.870 -0.004 0.000 1.076 7 L CA 1.450 56.290 54.840 0.001 0.000 0.749 7 L CB -0.464 41.596 42.059 0.002 0.000 0.903 7 L HN 0.223 nan 8.230 nan 0.000 0.439 8 E N 0.053 120.254 120.200 0.001 0.000 1.861 8 E HA 0.081 4.431 4.350 -0.000 0.000 0.263 8 E C 0.377 176.979 176.600 0.003 0.000 1.137 8 E CA 0.003 56.400 56.400 -0.004 0.000 0.944 8 E CB 0.337 30.043 29.700 0.010 0.000 1.092 8 E HN 0.475 nan 8.360 nan 0.000 0.420 9 Q N 2.345 122.136 119.800 -0.015 0.000 2.379 9 Q HA 0.123 4.463 4.340 -0.000 0.000 0.184 9 Q C 0.692 176.661 176.000 -0.052 0.000 0.663 9 Q CA -0.098 55.707 55.803 0.003 0.000 0.870 9 Q CB 0.615 29.368 28.738 0.025 0.000 1.238 9 Q HN 0.349 nan 8.270 nan 0.000 0.475 10 E N 0.998 121.154 120.200 -0.074 0.000 2.601 10 E HA -0.001 4.349 4.350 -0.000 0.000 0.219 10 E C -0.049 176.476 176.600 -0.125 0.000 0.964 10 E CA 0.003 56.345 56.400 -0.096 0.000 1.050 10 E CB 0.818 30.510 29.700 -0.013 0.000 1.068 10 E HN 0.152 nan 8.360 nan 0.000 0.496 11 Q N 1.291 121.016 119.800 -0.125 0.000 3.179 11 Q HA 0.098 4.438 4.340 -0.000 0.000 0.328 11 Q C 0.837 176.761 176.000 -0.128 0.000 1.336 11 Q CA 0.087 55.831 55.803 -0.099 0.000 0.939 11 Q CB 0.068 28.768 28.738 -0.064 0.000 1.658 11 Q HN 0.313 nan 8.270 nan 0.000 0.486 12 M N 0.162 119.662 119.600 -0.168 0.000 2.562 12 M HA 0.088 4.568 4.480 -0.000 0.000 0.257 12 M C -0.247 176.006 176.300 -0.078 0.000 1.099 12 M CA 0.870 56.073 55.300 -0.161 0.000 1.099 12 M CB 0.457 32.936 32.600 -0.202 0.000 1.427 12 M HN 0.268 nan 8.290 nan 0.000 0.489 13 K N -0.571 119.793 120.400 -0.059 0.000 2.546 13 K HA 0.103 4.423 4.320 -0.000 0.000 0.264 13 K C 0.228 176.806 176.600 -0.036 0.000 0.937 13 K CA -0.387 55.876 56.287 -0.040 0.000 0.833 13 K CB 1.329 33.807 32.500 -0.037 0.000 1.378 13 K HN 0.152 nan 8.250 nan 0.000 0.432 14 Q N 1.298 121.081 119.800 -0.029 0.000 2.436 14 Q HA -0.060 4.280 4.340 -0.000 0.000 0.209 14 Q C -0.584 175.399 176.000 -0.029 0.000 0.965 14 Q CA 1.042 56.830 55.803 -0.026 0.000 0.910 14 Q CB -0.040 28.686 28.738 -0.020 0.000 0.980 14 Q HN 0.448 nan 8.270 nan 0.000 0.491 15 D N 0.724 121.103 120.400 -0.036 0.000 2.549 15 D HA 0.173 4.813 4.640 -0.000 0.000 0.251 15 D C -0.646 175.619 176.300 -0.058 0.000 1.153 15 D CA -0.777 53.196 54.000 -0.044 0.000 0.861 15 D CB 2.016 42.790 40.800 -0.045 0.000 1.207 15 D HN -0.010 nan 8.370 nan 0.000 0.543 16 V N 3.625 123.506 119.914 -0.056 0.000 2.557 16 V HA 0.079 4.199 4.120 -0.000 0.000 0.301 16 V C -1.774 174.246 176.094 -0.123 0.000 1.026 16 V CA -0.531 61.733 62.300 -0.061 0.000 1.137 16 V CB 0.185 31.987 31.823 -0.035 0.000 0.917 16 V HN 0.563 nan 8.190 nan 0.000 0.484 17 P HA 0.279 nan 4.420 nan 0.000 0.273 17 P C -0.106 176.761 177.300 -0.722 0.000 1.250 17 P CA 0.002 62.846 63.100 -0.428 0.000 0.793 17 P CB 1.231 32.682 31.700 -0.415 0.000 1.011 18 S N -1.975 113.090 115.700 -1.059 0.000 2.800 18 S HA 0.162 4.632 4.470 -0.000 0.000 0.266 18 S C 0.554 174.706 174.600 -0.747 0.000 1.029 18 S CA -0.268 57.434 58.200 -0.829 0.000 1.302 18 S CB -0.635 62.369 63.200 -0.326 0.000 1.212 18 S HN 0.308 nan 8.310 nan 0.000 0.683 19 F N 0.877 120.809 119.950 -0.030 0.000 2.890 19 F HA -0.315 4.212 4.527 0.000 0.000 0.346 19 F C 1.558 177.367 175.800 0.016 0.000 0.660 19 F CA 0.729 58.716 58.000 -0.022 0.000 1.091 19 F CB -2.089 36.855 39.000 -0.094 0.000 1.535 19 F HN 0.218 nan 8.300 nan 0.000 0.314 20 R N 1.005 121.518 120.500 0.022 0.000 2.115 20 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 20 R C -0.935 175.419 176.300 0.090 0.000 1.133 20 R CA 2.042 58.178 56.100 0.060 0.000 0.935 20 R CB -1.528 28.779 30.300 0.012 0.000 0.853 20 R HN 0.390 nan 8.270 nan 0.000 0.433 21 P HA 0.185 nan 4.420 nan 0.000 0.276 21 P C -0.397 176.951 177.300 0.080 0.000 1.252 21 P CA 0.224 63.355 63.100 0.051 0.000 0.802 21 P CB 1.228 32.939 31.700 0.018 0.000 1.035 22 G N -0.457 108.374 108.800 0.051 0.000 2.321 22 G HA2 0.097 4.057 3.960 -0.000 0.000 0.177 22 G HA3 0.097 4.057 3.960 -0.000 0.000 0.177 22 G C -0.917 173.989 174.900 0.010 0.000 1.072 22 G CA -0.233 44.890 45.100 0.038 0.000 0.768 22 G HN 0.777 nan 8.290 nan 0.000 0.481 23 D N -1.125 119.276 120.400 0.001 0.000 2.685 23 D HA 0.534 5.174 4.640 -0.000 0.000 0.236 23 D C 0.680 176.971 176.300 -0.014 0.000 1.233 23 D CA 0.987 54.978 54.000 -0.014 0.000 0.760 23 D CB 1.082 41.872 40.800 -0.017 0.000 1.410 23 D HN 0.599 nan 8.370 nan 0.000 0.439 24 T N 1.136 115.677 114.554 -0.022 0.000 3.799 24 T HA -0.167 4.183 4.350 -0.000 0.000 0.358 24 T C 1.222 175.907 174.700 -0.026 0.000 0.759 24 T CA 1.267 63.353 62.100 -0.023 0.000 1.869 24 T CB -1.165 67.693 68.868 -0.016 0.000 1.837 24 T HN 0.292 nan 8.240 nan 0.000 0.762 25 V N -0.236 119.658 119.914 -0.033 0.000 2.488 25 V HA -0.026 4.094 4.120 -0.000 0.000 0.246 25 V C 1.874 177.938 176.094 -0.050 0.000 1.046 25 V CA 2.094 64.369 62.300 -0.041 0.000 1.053 25 V CB -0.537 31.257 31.823 -0.048 0.000 0.679 25 V HN 0.858 nan 8.190 nan 0.000 0.458 26 E N -1.004 119.163 120.200 -0.055 0.000 4.570 26 E HA -0.278 4.072 4.350 -0.000 0.000 0.259 26 E C 0.591 177.145 176.600 -0.077 0.000 0.782 26 E CA 1.260 57.625 56.400 -0.059 0.000 1.422 26 E CB -1.268 28.405 29.700 -0.046 0.000 1.734 26 E HN 0.693 nan 8.360 nan 0.000 0.390 27 V N -1.432 118.427 119.914 -0.092 0.000 3.096 27 V HA 0.540 4.660 4.120 -0.000 0.000 0.319 27 V C 0.219 176.206 176.094 -0.178 0.000 1.082 27 V CA -0.797 61.429 62.300 -0.122 0.000 1.022 27 V CB 1.891 33.645 31.823 -0.115 0.000 1.103 27 V HN 0.004 nan 8.190 nan 0.000 0.455 28 K N 1.043 121.301 120.400 -0.237 0.000 2.123 28 K HA 0.803 5.123 4.320 -0.000 0.000 0.248 28 K C -0.925 175.341 176.600 -0.556 0.000 0.969 28 K CA -0.578 55.514 56.287 -0.326 0.000 0.882 28 K CB 2.291 34.620 32.500 -0.285 0.000 1.080 28 K HN 0.570 nan 8.250 nan 0.000 0.441 29 V N 0.445 119.986 119.914 -0.622 0.000 3.105 29 V HA 0.321 4.441 4.120 -0.000 0.000 0.311 29 V C -1.107 174.456 176.094 -0.886 0.000 1.287 29 V CA -0.946 60.788 62.300 -0.944 0.000 1.066 29 V CB 1.709 33.197 31.823 -0.559 0.000 1.105 29 V HN 0.887 nan 8.190 nan 0.000 0.462 30 W N 0.950 122.118 121.300 -0.220 0.000 3.387 30 W HA 0.344 5.004 4.660 -0.000 0.000 0.403 30 W C 0.382 176.965 176.519 0.107 0.000 1.073 30 W CA -0.504 56.644 57.345 -0.329 0.000 1.866 30 W CB -0.259 28.889 29.460 -0.520 0.000 0.981 30 W HN 0.183 nan 8.180 nan 0.000 0.802 31 V N 2.182 122.201 119.914 0.174 0.000 2.484 31 V HA -0.194 3.926 4.120 -0.000 0.000 0.276 31 V C 1.486 177.764 176.094 0.307 0.000 0.976 31 V CA 0.341 62.764 62.300 0.205 0.000 1.141 31 V CB -0.131 31.752 31.823 0.100 0.000 0.975 31 V HN 0.293 nan 8.190 nan 0.000 0.466 32 V N 4.559 124.658 119.914 0.308 0.000 2.215 32 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 32 V C 2.098 178.296 176.094 0.174 0.000 1.054 32 V CA 3.095 65.546 62.300 0.251 0.000 1.012 32 V CB -0.440 31.496 31.823 0.188 0.000 0.639 32 V HN 1.228 nan 8.190 nan 0.000 0.448 33 E N -0.607 119.686 120.200 0.157 0.000 4.109 33 E HA -0.305 4.045 4.350 -0.000 0.000 0.206 33 E C 0.672 177.304 176.600 0.054 0.000 1.281 33 E CA 1.887 58.347 56.400 0.101 0.000 2.179 33 E CB -1.585 28.176 29.700 0.101 0.000 1.884 33 E HN 1.596 nan 8.360 nan 0.000 0.280 34 G N -1.806 107.009 108.800 0.025 0.000 2.368 34 G HA2 0.292 4.252 3.960 -0.000 0.000 0.302 34 G HA3 0.292 4.252 3.960 -0.000 0.000 0.302 34 G C -0.151 174.731 174.900 -0.030 0.000 1.329 34 G CA 0.390 45.485 45.100 -0.009 0.000 0.935 34 G HN 0.653 nan 8.290 nan 0.000 0.590 35 S N -1.095 114.583 115.700 -0.037 0.000 2.917 35 S HA 0.249 4.719 4.470 -0.000 0.000 0.269 35 S C 0.958 175.543 174.600 -0.025 0.000 1.072 35 S CA 1.393 59.571 58.200 -0.038 0.000 0.967 35 S CB -0.311 62.850 63.200 -0.065 0.000 0.906 35 S HN 1.416 nan 8.310 nan 0.000 0.463 36 K N 0.667 121.052 120.400 -0.025 0.000 3.251 36 K HA -0.167 4.153 4.320 -0.000 0.000 0.282 36 K C 0.246 176.835 176.600 -0.019 0.000 1.201 36 K CA 1.110 57.386 56.287 -0.018 0.000 0.827 36 K CB -1.369 31.124 32.500 -0.012 0.000 1.286 36 K HN 0.422 nan 8.250 nan 0.000 0.503 37 K N -0.536 119.849 120.400 -0.025 0.000 2.678 37 K HA 0.261 4.581 4.320 -0.000 0.000 0.240 37 K C 1.503 178.088 176.600 -0.025 0.000 1.508 37 K CA -0.297 55.976 56.287 -0.023 0.000 0.824 37 K CB 0.373 32.859 32.500 -0.022 0.000 1.893 37 K HN -0.008 nan 8.250 nan 0.000 0.366 38 R N -0.082 120.398 120.500 -0.033 0.000 2.306 38 R HA 0.356 4.696 4.340 -0.000 0.000 0.183 38 R C 1.284 177.559 176.300 -0.043 0.000 0.937 38 R CA 0.360 56.441 56.100 -0.033 0.000 1.118 38 R CB 0.559 30.842 30.300 -0.028 0.000 1.224 38 R HN 0.064 nan 8.270 nan 0.000 0.597 39 L N 1.586 122.769 121.223 -0.065 0.000 3.521 39 L HA 0.159 4.499 4.340 -0.000 0.000 0.323 39 L C 0.374 177.154 176.870 -0.150 0.000 1.268 39 L CA -0.039 54.745 54.840 -0.092 0.000 1.064 39 L CB 0.735 42.739 42.059 -0.092 0.000 1.455 39 L HN 0.258 nan 8.230 nan 0.000 0.622 40 Q N -0.175 119.547 119.800 -0.130 0.000 2.196 40 Q HA -0.345 3.995 4.340 -0.000 0.000 0.191 40 Q C 0.568 176.426 176.000 -0.236 0.000 0.656 40 Q CA 1.265 56.989 55.803 -0.131 0.000 1.453 40 Q CB -1.878 26.814 28.738 -0.076 0.000 1.707 40 Q HN 0.659 nan 8.270 nan 0.000 0.731 41 A N -0.241 122.308 122.820 -0.451 0.000 6.641 41 A HA 0.057 4.377 4.320 -0.000 0.000 0.244 41 A C -0.112 177.027 177.584 -0.742 0.000 2.164 41 A CA 1.271 52.919 52.037 -0.647 0.000 0.704 41 A CB -1.468 17.384 19.000 -0.247 0.000 0.982 41 A HN 0.894 nan 8.150 nan 0.000 0.376 42 F N -1.612 118.415 119.950 0.128 0.000 2.613 42 F HA 0.568 5.095 4.527 -0.000 0.000 0.310 42 F C 1.117 176.977 175.800 0.099 0.000 1.085 42 F CA -0.549 57.537 58.000 0.144 0.000 0.945 42 F CB 1.724 40.865 39.000 0.234 0.000 1.298 42 F HN 0.583 nan 8.300 nan 0.000 0.455 43 E N 1.236 121.588 120.200 0.253 0.000 2.358 43 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 43 E C 1.360 178.015 176.600 0.091 0.000 1.010 43 E CA 0.817 57.311 56.400 0.157 0.000 0.856 43 E CB -0.138 29.666 29.700 0.174 0.000 0.795 43 E HN 0.978 nan 8.360 nan 0.000 0.504 44 G N 2.169 111.016 108.800 0.080 0.000 2.393 44 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.299 44 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.299 44 G C 0.334 175.148 174.900 -0.143 0.000 0.990 44 G CA 0.442 45.504 45.100 -0.064 0.000 1.118 44 G HN 0.113 nan 8.290 nan 0.000 0.513 45 V N 0.120 119.914 119.914 -0.200 0.000 2.607 45 V HA 0.450 4.570 4.120 -0.000 0.000 0.289 45 V C 1.429 177.370 176.094 -0.256 0.000 1.053 45 V CA -0.529 61.615 62.300 -0.260 0.000 0.996 45 V CB 1.704 33.251 31.823 -0.460 0.000 0.995 45 V HN 0.520 nan 8.190 nan 0.000 0.476 46 V N 6.144 125.932 119.914 -0.210 0.000 2.617 46 V HA 0.089 4.208 4.120 -0.000 0.000 0.304 46 V C 0.447 176.431 176.094 -0.183 0.000 1.040 46 V CA 0.206 62.397 62.300 -0.182 0.000 1.149 46 V CB 0.388 32.130 31.823 -0.134 0.000 0.914 46 V HN 0.663 nan 8.190 nan 0.000 0.487 47 I N 7.392 127.864 120.570 -0.164 0.000 2.471 47 I HA 0.252 4.422 4.170 -0.000 0.000 0.294 47 I C 0.762 176.817 176.117 -0.102 0.000 1.123 47 I CA 0.645 61.864 61.300 -0.135 0.000 1.336 47 I CB 0.426 38.354 38.000 -0.121 0.000 1.430 47 I HN 0.756 nan 8.210 nan 0.000 0.533 48 A N 8.469 131.230 122.820 -0.099 0.000 3.297 48 A HA 0.458 4.778 4.320 -0.000 0.000 0.304 48 A C 0.137 177.688 177.584 -0.054 0.000 0.963 48 A CA -0.581 51.412 52.037 -0.073 0.000 0.935 48 A CB -0.173 18.781 19.000 -0.076 0.000 1.093 48 A HN 0.736 nan 8.150 nan 0.000 0.480 49 I N -2.149 118.400 120.570 -0.036 0.000 2.938 49 I HA 0.549 4.719 4.170 -0.000 0.000 0.285 49 I C 0.071 176.192 176.117 0.007 0.000 1.182 49 I CA -0.227 61.070 61.300 -0.005 0.000 1.388 49 I CB 0.467 38.474 38.000 0.012 0.000 1.390 49 I HN 0.314 nan 8.210 nan 0.000 0.600 50 R N 3.785 124.302 120.500 0.029 0.000 2.574 50 R HA 0.510 4.850 4.340 -0.000 0.000 0.288 50 R C -1.105 175.243 176.300 0.080 0.000 1.004 50 R CA -0.747 55.380 56.100 0.045 0.000 0.895 50 R CB 1.816 32.114 30.300 -0.004 0.000 1.191 50 R HN 0.749 nan 8.270 nan 0.000 0.444 51 N N 1.369 120.144 118.700 0.126 0.000 2.453 51 N HA 0.444 5.184 4.740 -0.000 0.000 0.290 51 N C -0.770 174.721 175.510 -0.031 0.000 1.250 51 N CA -0.796 52.310 53.050 0.094 0.000 0.815 51 N CB 2.470 41.076 38.487 0.198 0.000 1.381 51 N HN 0.334 nan 8.380 nan 0.000 0.510 52 R N -0.128 120.322 120.500 -0.083 0.000 2.640 52 R HA 0.208 4.548 4.340 -0.000 0.000 0.240 52 R C -0.026 176.224 176.300 -0.083 0.000 1.519 52 R CA -0.237 55.775 56.100 -0.146 0.000 1.570 52 R CB -0.220 30.034 30.300 -0.078 0.000 1.446 52 R HN 0.766 nan 8.270 nan 0.000 0.738 53 G N 1.976 110.664 108.800 -0.186 0.000 3.340 53 G HA2 0.255 4.215 3.960 -0.000 0.000 0.240 53 G HA3 0.255 4.215 3.960 -0.000 0.000 0.240 53 G C -0.030 174.902 174.900 0.054 0.000 1.327 53 G CA 0.224 45.348 45.100 0.039 0.000 1.170 53 G HN 0.291 nan 8.290 nan 0.000 0.520 54 L N -6.513 114.735 121.223 0.041 0.000 2.510 54 L HA 0.600 4.940 4.340 -0.000 0.000 0.252 54 L C 0.545 177.511 176.870 0.160 0.000 1.091 54 L CA -1.587 53.302 54.840 0.082 0.000 0.888 54 L CB 0.738 42.807 42.059 0.017 0.000 1.507 54 L HN 0.320 nan 8.230 nan 0.000 0.407 55 H N 1.083 120.181 119.070 0.048 0.000 2.684 55 H HA -0.206 4.350 4.556 -0.000 0.000 0.309 55 H C 0.102 175.459 175.328 0.048 0.000 1.102 55 H CA 0.486 56.560 56.048 0.044 0.000 1.147 55 H CB -0.367 29.415 29.762 0.033 0.000 1.391 55 H HN 1.417 nan 8.280 nan 0.000 0.398 56 S N -2.310 113.475 115.700 0.142 0.000 3.272 56 S HA -0.078 4.392 4.470 -0.000 0.000 0.355 56 S C 0.496 175.035 174.600 -0.101 0.000 0.875 56 S CA 0.766 59.037 58.200 0.117 0.000 1.357 56 S CB -1.415 61.837 63.200 0.087 0.000 1.069 56 S HN 1.228 nan 8.310 nan 0.000 0.561 57 A N 2.593 125.332 122.820 -0.135 0.000 2.574 57 A HA 0.511 4.831 4.320 -0.000 0.000 0.246 57 A C 0.748 178.156 177.584 -0.293 0.000 1.025 57 A CA 0.128 52.004 52.037 -0.268 0.000 1.043 57 A CB -0.714 18.204 19.000 -0.135 0.000 1.177 57 A HN 1.502 nan 8.150 nan 0.000 0.526 58 F N 1.181 121.131 119.950 0.001 0.000 2.147 58 F HA -0.230 4.297 4.527 0.000 0.000 0.301 58 F C 2.117 177.916 175.800 -0.002 0.000 1.084 58 F CA 1.888 59.892 58.000 0.006 0.000 1.268 58 F CB -1.816 37.195 39.000 0.018 0.000 1.009 58 F HN 0.166 nan 8.300 nan 0.000 0.486 59 T N -0.550 113.905 114.554 -0.166 0.000 2.977 59 T HA -0.113 4.237 4.350 -0.000 0.000 0.271 59 T C 1.468 176.165 174.700 -0.006 0.000 1.105 59 T CA 0.839 62.925 62.100 -0.024 0.000 1.116 59 T CB -1.338 67.525 68.868 -0.009 0.000 0.878 59 T HN 0.481 nan 8.240 nan 0.000 0.509 60 V N -0.333 119.563 119.914 -0.030 0.000 3.458 60 V HA 0.272 4.392 4.120 -0.000 0.000 0.318 60 V C 0.832 176.944 176.094 0.030 0.000 1.182 60 V CA -0.700 61.597 62.300 -0.005 0.000 1.303 60 V CB -1.788 30.015 31.823 -0.033 0.000 1.073 60 V HN 0.376 nan 8.190 nan 0.000 0.418 61 R N 2.374 122.904 120.500 0.051 0.000 2.633 61 R HA 0.038 4.378 4.340 -0.000 0.000 0.357 61 R C 0.609 176.968 176.300 0.100 0.000 0.923 61 R CA 0.190 56.333 56.100 0.072 0.000 1.046 61 R CB 0.101 30.447 30.300 0.076 0.000 0.924 61 R HN 0.751 nan 8.270 nan 0.000 0.413 62 K N 4.422 124.872 120.400 0.083 0.000 2.168 62 K HA 0.179 4.498 4.320 -0.000 0.000 0.258 62 K C -0.595 176.062 176.600 0.095 0.000 1.010 62 K CA -0.240 56.110 56.287 0.106 0.000 0.929 62 K CB 0.630 33.167 32.500 0.062 0.000 0.998 62 K HN 0.546 nan 8.250 nan 0.000 0.479 63 I N 2.580 123.216 120.570 0.110 0.000 2.476 63 I HA 0.087 4.257 4.170 -0.000 0.000 0.281 63 I C 0.001 176.110 176.117 -0.015 0.000 1.040 63 I CA -0.380 60.912 61.300 -0.014 0.000 1.094 63 I CB 2.063 39.939 38.000 -0.206 0.000 1.219 63 I HN 0.539 nan 8.210 nan 0.000 0.450 64 S N 3.501 119.182 115.700 -0.031 0.000 2.701 64 S HA 0.159 4.629 4.470 -0.000 0.000 0.220 64 S C 0.237 174.824 174.600 -0.021 0.000 0.954 64 S CA 0.020 58.209 58.200 -0.018 0.000 0.936 64 S CB -0.629 62.548 63.200 -0.038 0.000 0.777 64 S HN 0.588 nan 8.310 nan 0.000 0.518 65 N N -0.139 118.542 118.700 -0.031 0.000 2.314 65 N HA 0.476 5.216 4.740 -0.000 0.000 0.304 65 N C 0.847 176.348 175.510 -0.015 0.000 1.073 65 N CA -0.341 52.689 53.050 -0.034 0.000 0.822 65 N CB 1.268 39.719 38.487 -0.060 0.000 1.280 65 N HN 0.069 nan 8.380 nan 0.000 0.489 66 G N 0.099 108.893 108.800 -0.009 0.000 2.848 66 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.208 66 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.208 66 G C 0.269 175.173 174.900 0.006 0.000 1.152 66 G CA 0.004 45.106 45.100 0.004 0.000 0.789 66 G HN 0.755 nan 8.290 nan 0.000 0.531 67 E N 0.195 120.391 120.200 -0.006 0.000 2.651 67 E HA 0.409 4.759 4.350 -0.000 0.000 0.236 67 E C 1.088 177.696 176.600 0.013 0.000 1.422 67 E CA 0.133 56.528 56.400 -0.007 0.000 1.534 67 E CB -0.421 29.263 29.700 -0.027 0.000 1.381 67 E HN 0.263 nan 8.360 nan 0.000 0.435 68 G N 0.662 109.481 108.800 0.033 0.000 1.876 68 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.059 68 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.059 68 G C 0.616 175.555 174.900 0.065 0.000 0.755 68 G CA -0.202 44.932 45.100 0.056 0.000 1.092 68 G HN 0.524 nan 8.290 nan 0.000 0.322 69 V N -0.400 119.574 119.914 0.101 0.000 3.590 69 V HA 0.440 4.560 4.120 -0.000 0.000 0.272 69 V C 0.784 176.914 176.094 0.061 0.000 1.233 69 V CA 1.830 64.179 62.300 0.082 0.000 1.182 69 V CB -1.052 30.830 31.823 0.099 0.000 0.901 69 V HN 0.909 nan 8.190 nan 0.000 0.485 70 E N 1.224 121.456 120.200 0.053 0.000 2.273 70 E HA -0.298 4.052 4.350 -0.000 0.000 0.177 70 E C 0.905 177.531 176.600 0.042 0.000 1.511 70 E CA 0.801 57.224 56.400 0.038 0.000 0.675 70 E CB -0.901 28.813 29.700 0.023 0.000 1.094 70 E HN 0.835 nan 8.360 nan 0.000 0.348 71 R N -2.245 118.290 120.500 0.058 0.000 3.415 71 R HA -0.265 4.075 4.340 -0.000 0.000 0.433 71 R C 1.381 177.724 176.300 0.072 0.000 0.524 71 R CA 1.343 57.473 56.100 0.050 0.000 1.484 71 R CB -2.197 28.116 30.300 0.021 0.000 2.053 71 R HN 0.420 nan 8.270 nan 0.000 0.346 72 V N -0.988 118.971 119.914 0.075 0.000 3.573 72 V HA 0.157 4.277 4.120 -0.000 0.000 0.270 72 V C 0.872 177.017 176.094 0.086 0.000 1.221 72 V CA 0.497 62.832 62.300 0.059 0.000 1.163 72 V CB -0.687 31.148 31.823 0.021 0.000 0.847 72 V HN 0.195 nan 8.190 nan 0.000 0.468 73 F N 2.767 122.714 119.950 -0.005 0.000 2.593 73 F HA 0.257 4.783 4.527 -0.000 0.000 0.393 73 F C 0.463 176.264 175.800 0.002 0.000 1.037 73 F CA 0.157 58.157 58.000 0.000 0.000 1.195 73 F CB -0.127 38.872 39.000 -0.000 0.000 1.034 73 F HN 0.315 nan 8.300 nan 0.000 0.552 74 Q N 3.458 123.246 119.800 -0.022 0.000 2.387 74 Q HA 0.544 4.884 4.340 -0.000 0.000 0.273 74 Q C -0.800 175.233 176.000 0.056 0.000 1.089 74 Q CA -1.030 54.813 55.803 0.067 0.000 0.824 74 Q CB 2.391 31.120 28.738 -0.014 0.000 1.367 74 Q HN 0.716 nan 8.270 nan 0.000 0.443 75 T N -0.376 114.280 114.554 0.171 0.000 2.923 75 T HA 0.108 4.458 4.350 -0.000 0.000 0.311 75 T C -1.467 173.333 174.700 0.166 0.000 1.183 75 T CA -0.586 61.621 62.100 0.179 0.000 1.020 75 T CB 0.982 70.025 68.868 0.293 0.000 1.165 75 T HN 0.643 nan 8.240 nan 0.000 0.482 76 H N 3.643 122.761 119.070 0.079 0.000 3.362 76 H HA 0.149 4.705 4.556 -0.000 0.000 0.248 76 H C 1.244 176.632 175.328 0.100 0.000 1.276 76 H CA 0.686 56.784 56.048 0.083 0.000 1.520 76 H CB 0.660 30.463 29.762 0.068 0.000 1.624 76 H HN 0.659 nan 8.280 nan 0.000 0.502 77 S N 4.679 120.313 115.700 -0.109 0.000 2.383 77 S HA -0.014 4.456 4.470 -0.000 0.000 0.227 77 S C -1.540 173.063 174.600 0.005 0.000 1.026 77 S CA -0.163 58.031 58.200 -0.009 0.000 0.981 77 S CB -0.398 62.807 63.200 0.010 0.000 0.818 77 S HN 0.554 nan 8.310 nan 0.000 0.472 78 P HA 0.067 nan 4.420 nan 0.000 0.255 78 P C 0.616 177.977 177.300 0.102 0.000 1.161 78 P CA 0.861 63.978 63.100 0.029 0.000 0.768 78 P CB 0.489 32.210 31.700 0.034 0.000 0.746 79 V N 1.411 121.383 119.914 0.096 0.000 0.391 79 V HA -0.334 3.786 4.120 -0.000 0.000 0.089 79 V C 1.948 178.125 176.094 0.139 0.000 2.771 79 V CA 1.999 64.365 62.300 0.110 0.000 3.824 79 V CB -2.472 29.417 31.823 0.110 0.000 1.089 79 V HN 0.475 nan 8.190 nan 0.000 1.139 80 V N 0.514 120.522 119.914 0.157 0.000 2.828 80 V HA 0.031 4.151 4.120 -0.000 0.000 0.260 80 V C 0.706 176.922 176.094 0.204 0.000 1.101 80 V CA 2.531 64.942 62.300 0.186 0.000 1.123 80 V CB -1.106 30.831 31.823 0.189 0.000 0.704 80 V HN 1.166 nan 8.190 nan 0.000 0.493 81 D N -1.819 118.683 120.400 0.170 0.000 2.825 81 D HA 0.336 4.976 4.640 -0.000 0.000 0.327 81 D C 0.950 177.341 176.300 0.151 0.000 1.277 81 D CA 0.076 54.180 54.000 0.174 0.000 0.950 81 D CB 0.717 41.567 40.800 0.082 0.000 1.438 81 D HN 0.022 nan 8.370 nan 0.000 0.526 82 S N -0.350 115.445 115.700 0.159 0.000 2.474 82 S HA -0.014 4.456 4.470 -0.000 0.000 0.235 82 S C 1.234 175.879 174.600 0.074 0.000 0.997 82 S CA 0.383 58.664 58.200 0.136 0.000 0.949 82 S CB -1.075 62.225 63.200 0.168 0.000 0.766 82 S HN 0.649 nan 8.310 nan 0.000 0.517 83 I N 1.712 122.313 120.570 0.051 0.000 7.154 83 I HA -0.203 3.967 4.170 -0.000 0.000 0.126 83 I C 0.355 176.484 176.117 0.021 0.000 1.808 83 I CA 0.248 61.568 61.300 0.033 0.000 2.123 83 I CB -2.400 35.620 38.000 0.033 0.000 3.552 83 I HN 0.392 nan 8.210 nan 0.000 0.195 84 S N 1.818 117.524 115.700 0.010 0.000 2.549 84 S HA 0.243 4.713 4.470 -0.000 0.000 0.286 84 S C 0.724 175.325 174.600 0.001 0.000 1.314 84 S CA 0.122 58.324 58.200 0.003 0.000 1.062 84 S CB 1.606 64.796 63.200 -0.016 0.000 0.865 84 S HN 0.346 nan 8.310 nan 0.000 0.498 85 V N 5.250 125.164 119.914 -0.000 0.000 3.542 85 V HA 0.240 4.360 4.120 -0.000 0.000 0.296 85 V C 0.573 176.664 176.094 -0.005 0.000 1.364 85 V CA -0.013 62.284 62.300 -0.005 0.000 1.118 85 V CB -0.616 31.201 31.823 -0.009 0.000 0.972 85 V HN 0.830 nan 8.190 nan 0.000 0.430 86 K N 2.079 122.475 120.400 -0.006 0.000 2.405 86 K HA -0.007 4.313 4.320 -0.000 0.000 0.273 86 K C -0.002 176.595 176.600 -0.005 0.000 1.116 86 K CA 0.579 56.862 56.287 -0.007 0.000 1.155 86 K CB 0.056 32.549 32.500 -0.012 0.000 0.858 86 K HN 0.373 nan 8.250 nan 0.000 0.477 87 R N 2.967 123.465 120.500 -0.004 0.000 2.198 87 R HA 0.175 4.515 4.340 -0.000 0.000 0.339 87 R C 0.807 177.106 176.300 -0.002 0.000 1.020 87 R CA -0.192 55.908 56.100 -0.001 0.000 0.864 87 R CB 0.917 31.216 30.300 -0.002 0.000 1.105 87 R HN 0.540 nan 8.270 nan 0.000 0.463 88 R N 1.212 121.711 120.500 -0.002 0.000 2.504 88 R HA 0.194 4.534 4.340 -0.000 0.000 0.341 88 R C -0.310 175.987 176.300 -0.004 0.000 0.905 88 R CA 0.332 56.429 56.100 -0.005 0.000 1.133 88 R CB 1.182 31.477 30.300 -0.009 0.000 1.704 88 R HN 0.855 nan 8.270 nan 0.000 0.503 89 G N -0.072 108.728 108.800 0.000 0.000 2.369 89 G HA2 0.344 4.304 3.960 -0.000 0.000 0.295 89 G HA3 0.344 4.304 3.960 -0.000 0.000 0.295 89 G C -1.884 173.019 174.900 0.006 0.000 1.298 89 G CA -0.401 44.700 45.100 0.002 0.000 0.940 89 G HN 0.252 nan 8.290 nan 0.000 0.536 90 A N -1.181 121.644 122.820 0.008 0.000 2.401 90 A HA 0.928 5.248 4.320 -0.000 0.000 0.310 90 A C -0.724 176.863 177.584 0.005 0.000 1.075 90 A CA -0.523 51.521 52.037 0.011 0.000 0.746 90 A CB 2.151 21.164 19.000 0.021 0.000 1.277 90 A HN 1.862 nan 8.150 nan 0.000 0.425 91 V N 1.748 121.663 119.914 0.003 0.000 2.588 91 V HA 0.366 4.486 4.120 -0.000 0.000 0.304 91 V C -0.071 176.022 176.094 -0.001 0.000 1.042 91 V CA -0.810 61.488 62.300 -0.004 0.000 0.877 91 V CB 1.709 33.524 31.823 -0.013 0.000 0.996 91 V HN 0.915 nan 8.190 nan 0.000 0.425 92 R N 3.134 123.634 120.500 0.000 0.000 2.540 92 R HA 0.149 4.489 4.340 -0.000 0.000 0.317 92 R C 0.643 176.942 176.300 -0.001 0.000 1.233 92 R CA 0.341 56.443 56.100 0.004 0.000 1.003 92 R CB -0.228 30.075 30.300 0.005 0.000 1.034 92 R HN 0.596 nan 8.270 nan 0.000 0.483 93 K N 1.532 121.932 120.400 0.000 0.000 2.477 93 K HA 0.185 4.505 4.320 -0.000 0.000 0.208 93 K C 1.188 177.791 176.600 0.005 0.000 1.117 93 K CA 0.455 56.735 56.287 -0.012 0.000 1.039 93 K CB 0.836 33.312 32.500 -0.040 0.000 0.937 93 K HN 0.483 nan 8.250 nan 0.000 0.570 94 A N 2.617 125.455 122.820 0.031 0.000 3.591 94 A HA -0.461 3.859 4.320 -0.000 0.000 0.335 94 A C 1.665 179.297 177.584 0.080 0.000 3.074 94 A CA 2.769 54.838 52.037 0.053 0.000 0.902 94 A CB -1.288 17.736 19.000 0.040 0.000 1.059 94 A HN 0.398 nan 8.150 nan 0.000 0.428 95 K N 0.158 120.600 120.400 0.070 0.000 2.442 95 K HA -0.057 4.263 4.320 -0.000 0.000 0.200 95 K C 1.480 178.132 176.600 0.088 0.000 1.045 95 K CA 1.235 57.578 56.287 0.094 0.000 0.937 95 K CB -0.481 32.059 32.500 0.068 0.000 0.757 95 K HN 0.603 nan 8.250 nan 0.000 0.474 96 L N -1.341 119.886 121.223 0.007 0.000 2.794 96 L HA -0.434 3.906 4.340 -0.000 0.000 0.221 96 L C 1.679 178.378 176.870 -0.284 0.000 2.447 96 L CA 2.504 57.242 54.840 -0.170 0.000 0.715 96 L CB -1.010 40.992 42.059 -0.094 0.000 1.804 96 L HN 0.363 nan 8.230 nan 0.000 0.389 97 Y N -4.081 116.181 120.300 -0.062 0.000 2.500 97 Y HA 0.026 4.576 4.550 -0.000 0.000 0.270 97 Y C 1.532 177.218 175.900 -0.356 0.000 1.134 97 Y CA 0.469 58.416 58.100 -0.254 0.000 1.293 97 Y CB 0.223 38.440 38.460 -0.405 0.000 1.063 97 Y HN 0.237 nan 8.280 nan 0.000 0.534 98 Y N -0.692 119.670 120.300 0.104 0.000 2.563 98 Y HA 0.188 4.738 4.550 -0.000 0.000 0.250 98 Y C 0.323 176.241 175.900 0.031 0.000 1.126 98 Y CA -1.155 56.983 58.100 0.063 0.000 1.231 98 Y CB 0.647 39.143 38.460 0.060 0.000 1.288 98 Y HN -0.126 nan 8.280 nan 0.000 0.537 99 L N -1.050 120.258 121.223 0.142 0.000 2.475 99 L HA 0.374 4.714 4.340 -0.000 0.000 0.253 99 L C 0.814 177.710 176.870 0.043 0.000 1.198 99 L CA -0.583 54.301 54.840 0.072 0.000 0.814 99 L CB 0.308 42.390 42.059 0.038 0.000 1.134 99 L HN 0.037 nan 8.230 nan 0.000 0.478 100 R N -0.896 119.621 120.500 0.029 0.000 2.334 100 R HA 0.157 4.496 4.340 -0.000 0.000 0.216 100 R C -0.158 176.141 176.300 -0.000 0.000 0.905 100 R CA 0.587 56.696 56.100 0.015 0.000 1.064 100 R CB -0.136 30.175 30.300 0.018 0.000 1.046 100 R HN 0.876 nan 8.270 nan 0.000 0.508 101 E N 0.135 120.332 120.200 -0.006 0.000 3.426 101 E HA -0.301 4.049 4.350 -0.000 0.000 0.291 101 E C 0.848 177.444 176.600 -0.007 0.000 0.898 101 E CA 1.107 57.499 56.400 -0.013 0.000 0.970 101 E CB -1.023 28.662 29.700 -0.024 0.000 1.489 101 E HN 0.547 nan 8.360 nan 0.000 0.461 102 R N 0.621 121.121 120.500 -0.001 0.000 2.316 102 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 102 R C 0.313 176.612 176.300 -0.001 0.000 1.137 102 R CA 1.388 57.488 56.100 0.000 0.000 1.012 102 R CB -0.933 29.369 30.300 0.003 0.000 0.859 102 R HN -0.031 nan 8.270 nan 0.000 0.474 103 T N 1.849 116.402 114.554 -0.002 0.000 2.640 103 T HA 0.015 4.365 4.350 -0.000 0.000 0.252 103 T C 1.368 176.065 174.700 -0.005 0.000 1.038 103 T CA 0.582 62.680 62.100 -0.003 0.000 1.307 103 T CB 0.912 69.778 68.868 -0.004 0.000 1.014 103 T HN 0.520 nan 8.240 nan 0.000 0.523 104 G N 3.270 112.068 108.800 -0.003 0.000 2.598 104 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.215 104 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.215 104 G C 0.573 175.469 174.900 -0.005 0.000 1.131 104 G CA -0.154 44.944 45.100 -0.004 0.000 0.785 104 G HN 0.553 nan 8.290 nan 0.000 0.539 105 K N 0.652 121.049 120.400 -0.005 0.000 2.472 105 K HA 0.316 4.636 4.320 -0.000 0.000 0.280 105 K C 0.838 177.433 176.600 -0.008 0.000 1.028 105 K CA 0.216 56.499 56.287 -0.006 0.000 1.045 105 K CB 1.180 33.677 32.500 -0.005 0.000 0.902 105 K HN 0.116 nan 8.250 nan 0.000 0.478 106 A N 2.678 125.494 122.820 -0.008 0.000 2.287 106 A HA 0.178 4.498 4.320 -0.000 0.000 0.214 106 A C 1.894 179.472 177.584 -0.009 0.000 1.228 106 A CA 0.575 52.606 52.037 -0.009 0.000 0.939 106 A CB 0.096 19.090 19.000 -0.009 0.000 0.992 106 A HN 0.743 nan 8.150 nan 0.000 0.502 107 A N 1.002 123.818 122.820 -0.007 0.000 1.892 107 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 107 A C 1.442 179.022 177.584 -0.007 0.000 1.188 107 A CA 1.668 53.701 52.037 -0.006 0.000 0.631 107 A CB -0.256 18.741 19.000 -0.005 0.000 0.822 107 A HN 0.734 nan 8.150 nan 0.000 0.447 108 R N -2.051 118.445 120.500 -0.007 0.000 2.774 108 R HA 0.758 5.098 4.340 -0.000 0.000 0.272 108 R C -1.693 174.602 176.300 -0.008 0.000 1.000 108 R CA -0.836 55.259 56.100 -0.007 0.000 0.906 108 R CB 1.026 31.322 30.300 -0.006 0.000 1.227 108 R HN 0.113 nan 8.270 nan 0.000 0.468 109 I N 1.388 121.953 120.570 -0.009 0.000 2.474 109 I HA 0.273 4.442 4.170 -0.000 0.000 0.294 109 I C -0.239 175.873 176.117 -0.009 0.000 1.005 109 I CA -1.198 60.096 61.300 -0.011 0.000 1.113 109 I CB 2.176 40.168 38.000 -0.014 0.000 1.289 109 I HN 0.580 nan 8.210 nan 0.000 0.436 110 K N 6.094 126.489 120.400 -0.008 0.000 2.243 110 K HA 0.039 4.358 4.320 -0.000 0.000 0.232 110 K C 0.397 176.993 176.600 -0.006 0.000 1.237 110 K CA -0.085 56.199 56.287 -0.005 0.000 1.161 110 K CB -0.242 32.256 32.500 -0.004 0.000 1.505 110 K HN 0.572 nan 8.250 nan 0.000 0.271 111 E N 1.581 121.777 120.200 -0.006 0.000 2.435 111 E HA 0.028 4.378 4.350 -0.000 0.000 0.254 111 E C -0.684 175.914 176.600 -0.004 0.000 1.289 111 E CA -0.612 55.784 56.400 -0.007 0.000 0.983 111 E CB 0.406 30.101 29.700 -0.008 0.000 1.010 111 E HN 0.258 nan 8.360 nan 0.000 0.509 112 R N 0.379 120.877 120.500 -0.003 0.000 4.339 112 R HA -0.187 4.153 4.340 -0.000 0.000 0.105 112 R C -0.442 175.858 176.300 0.001 0.000 0.301 112 R CA -0.014 56.086 56.100 -0.001 0.000 0.787 112 R CB -1.013 29.286 30.300 -0.002 0.000 1.118 112 R HN 0.334 nan 8.270 nan 0.000 0.220 113 L N 4.507 125.732 121.223 0.004 0.000 2.937 113 L HA -0.181 4.159 4.340 -0.000 0.000 0.294 113 L C 1.257 178.129 176.870 0.005 0.000 1.059 113 L CA 0.856 55.699 54.840 0.006 0.000 1.117 113 L CB -0.995 41.070 42.059 0.009 0.000 1.526 113 L HN 0.562 nan 8.230 nan 0.000 0.437 114 N N 0.000 118.702 118.700 0.004 0.000 1.763 114 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 114 N CA 0.000 53.052 53.050 0.003 0.000 0.885 114 N CB 0.000 38.488 38.487 0.002 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667