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 2wwq_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 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.204 63.200 0.006 0.000 0.593 2 N N 0.604 119.307 118.700 0.004 0.000 2.459 2 N HA 0.033 4.773 4.740 -0.000 0.000 0.181 2 N C 0.842 176.354 175.510 0.002 0.000 1.046 2 N CA 0.969 54.021 53.050 0.003 0.000 0.904 2 N CB -0.049 38.440 38.487 0.002 0.000 0.964 2 N HN 0.372 nan 8.380 nan 0.000 0.444 3 I N 0.445 121.018 120.570 0.004 0.000 3.939 3 I HA 0.081 4.251 4.170 -0.000 0.000 0.313 3 I C 1.671 177.790 176.117 0.004 0.000 1.274 3 I CA 0.440 61.742 61.300 0.004 0.000 1.301 3 I CB -0.204 37.798 38.000 0.004 0.000 1.105 3 I HN -0.012 nan 8.210 nan 0.000 0.427 4 I N -2.328 118.246 120.570 0.006 0.000 3.904 4 I HA 0.198 4.367 4.170 -0.000 0.000 0.333 4 I C 1.785 177.905 176.117 0.003 0.000 1.361 4 I CA 0.294 61.599 61.300 0.009 0.000 1.116 4 I CB -0.074 37.937 38.000 0.018 0.000 1.028 4 I HN -0.031 nan 8.210 nan 0.000 0.398 5 K N 1.755 122.154 120.400 -0.001 0.000 2.262 5 K HA 0.001 4.321 4.320 -0.000 0.000 0.200 5 K C 2.058 178.651 176.600 -0.012 0.000 1.058 5 K CA 0.838 57.120 56.287 -0.007 0.000 0.974 5 K CB 0.057 32.555 32.500 -0.004 0.000 0.910 5 K HN 0.565 nan 8.250 nan 0.000 0.484 6 Q N 0.694 120.489 119.800 -0.007 0.000 2.050 6 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 6 Q C 2.137 178.130 176.000 -0.011 0.000 0.980 6 Q CA 1.270 57.069 55.803 -0.007 0.000 0.840 6 Q CB -0.560 28.176 28.738 -0.003 0.000 0.898 6 Q HN 0.221 nan 8.270 nan 0.000 0.424 7 L N 1.449 122.667 121.223 -0.009 0.000 2.042 7 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 7 L C 2.488 179.343 176.870 -0.025 0.000 1.076 7 L CA 2.357 57.191 54.840 -0.010 0.000 0.749 7 L CB -0.433 41.626 42.059 -0.001 0.000 0.893 7 L HN 0.435 nan 8.230 nan 0.000 0.432 8 E N -1.140 119.041 120.200 -0.032 0.000 2.046 8 E HA -0.264 4.086 4.350 -0.000 0.000 0.190 8 E C 2.106 178.656 176.600 -0.083 0.000 0.982 8 E CA 1.175 57.536 56.400 -0.065 0.000 0.800 8 E CB -0.219 29.444 29.700 -0.060 0.000 0.756 8 E HN 0.642 nan 8.360 nan 0.000 0.449 9 Q N 0.478 120.245 119.800 -0.055 0.000 2.173 9 Q HA -0.242 4.098 4.340 -0.000 0.000 0.208 9 Q C 2.026 178.003 176.000 -0.040 0.000 0.989 9 Q CA 1.662 57.438 55.803 -0.046 0.000 0.872 9 Q CB -0.173 28.551 28.738 -0.024 0.000 0.909 9 Q HN 0.399 nan 8.270 nan 0.000 0.420 10 E N -0.151 120.030 120.200 -0.031 0.000 2.331 10 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 10 E C 1.202 177.787 176.600 -0.025 0.000 1.008 10 E CA 0.729 57.117 56.400 -0.021 0.000 0.843 10 E CB 0.319 30.012 29.700 -0.012 0.000 0.761 10 E HN 0.290 nan 8.360 nan 0.000 0.507 11 Q N -1.226 118.540 119.800 -0.057 0.000 2.157 11 Q HA 0.148 4.488 4.340 -0.000 0.000 0.235 11 Q C -0.142 175.769 176.000 -0.149 0.000 0.803 11 Q CA 0.012 55.770 55.803 -0.075 0.000 0.967 11 Q CB 0.848 29.532 28.738 -0.089 0.000 1.150 11 Q HN 0.207 nan 8.270 nan 0.000 0.482 12 M N 1.935 121.435 119.600 -0.167 0.000 2.143 12 M HA 0.146 4.626 4.480 -0.000 0.000 0.348 12 M C 0.408 176.710 176.300 0.003 0.000 1.375 12 M CA 0.555 55.755 55.300 -0.166 0.000 1.124 12 M CB 0.472 32.997 32.600 -0.125 0.000 1.669 12 M HN 0.043 nan 8.290 nan 0.000 0.469 13 K N 0.390 120.862 120.400 0.119 0.000 2.564 13 K HA 0.187 4.507 4.320 -0.000 0.000 0.177 13 K C -0.351 176.329 176.600 0.133 0.000 1.518 13 K CA -0.176 56.173 56.287 0.103 0.000 1.076 13 K CB 0.281 32.822 32.500 0.067 0.000 1.335 13 K HN 0.330 nan 8.250 nan 0.000 0.571 14 Q N 1.227 121.171 119.800 0.240 0.000 2.222 14 Q HA 0.369 4.709 4.340 -0.000 0.000 0.252 14 Q C -0.942 175.104 176.000 0.076 0.000 0.926 14 Q CA 0.001 55.836 55.803 0.054 0.000 0.899 14 Q CB 1.451 30.039 28.738 -0.251 0.000 1.250 14 Q HN 0.222 nan 8.270 nan 0.000 0.441 15 D N 1.663 122.072 120.400 0.016 0.000 2.549 15 D HA 0.426 5.066 4.640 -0.000 0.000 0.251 15 D C -0.439 175.872 176.300 0.018 0.000 1.153 15 D CA -0.199 53.819 54.000 0.029 0.000 0.861 15 D CB 1.768 42.580 40.800 0.021 0.000 1.207 15 D HN 0.302 nan 8.370 nan 0.000 0.543 16 V N -0.020 119.924 119.914 0.050 0.000 3.182 16 V HA 0.727 4.847 4.120 -0.000 0.000 0.308 16 V C -2.556 173.601 176.094 0.104 0.000 1.240 16 V CA -1.629 60.727 62.300 0.092 0.000 1.063 16 V CB 0.998 32.896 31.823 0.125 0.000 1.076 16 V HN 0.186 nan 8.190 nan 0.000 0.446 17 P HA 0.517 nan 4.420 nan 0.000 0.312 17 P C -0.875 176.434 177.300 0.015 0.000 1.308 17 P CA -0.399 62.655 63.100 -0.077 0.000 0.743 17 P CB 0.504 31.944 31.700 -0.434 0.000 1.364 18 S N -0.660 114.956 115.700 -0.140 0.000 2.454 18 S HA 0.636 5.106 4.470 -0.000 0.000 0.306 18 S C -1.495 173.035 174.600 -0.116 0.000 1.100 18 S CA -0.564 57.647 58.200 0.018 0.000 1.087 18 S CB -0.479 62.725 63.200 0.007 0.000 1.019 18 S HN 0.187 nan 8.310 nan 0.000 0.480 19 F N 3.614 123.616 119.950 0.087 0.000 2.445 19 F HA 0.517 5.044 4.527 -0.000 0.000 0.348 19 F C 0.230 176.055 175.800 0.043 0.000 1.125 19 F CA -0.899 57.167 58.000 0.110 0.000 0.983 19 F CB 1.545 40.721 39.000 0.294 0.000 1.198 19 F HN 0.450 nan 8.300 nan 0.000 0.436 20 R N 5.488 126.072 120.500 0.140 0.000 2.275 20 R HA 0.524 4.864 4.340 -0.000 0.000 0.326 20 R C -2.944 173.398 176.300 0.070 0.000 0.973 20 R CA -2.576 53.568 56.100 0.073 0.000 0.854 20 R CB 0.610 30.929 30.300 0.032 0.000 1.156 20 R HN 0.163 nan 8.270 nan 0.000 0.487 21 P HA 0.094 nan 4.420 nan 0.000 0.267 21 P C 0.151 177.473 177.300 0.035 0.000 1.195 21 P CA 1.133 64.255 63.100 0.037 0.000 0.773 21 P CB 0.617 32.300 31.700 -0.028 0.000 0.837 22 G N 0.585 109.408 108.800 0.037 0.000 2.140 22 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.211 22 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.211 22 G C -0.701 174.237 174.900 0.064 0.000 1.013 22 G CA -0.401 44.724 45.100 0.042 0.000 0.705 22 G HN 0.547 nan 8.290 nan 0.000 0.508 23 D N -0.265 120.200 120.400 0.108 0.000 2.210 23 D HA 0.597 5.237 4.640 -0.000 0.000 0.249 23 D C 1.295 177.671 176.300 0.126 0.000 1.078 23 D CA 0.214 54.298 54.000 0.140 0.000 0.875 23 D CB 1.411 42.381 40.800 0.284 0.000 1.175 23 D HN 0.002 nan 8.370 nan 0.000 0.440 24 T N 0.282 114.891 114.554 0.093 0.000 3.021 24 T HA 0.133 4.483 4.350 -0.000 0.000 0.245 24 T C 0.374 175.120 174.700 0.077 0.000 1.028 24 T CA 0.475 62.619 62.100 0.074 0.000 1.139 24 T CB -0.044 68.851 68.868 0.046 0.000 0.884 24 T HN 0.577 nan 8.240 nan 0.000 0.457 25 V N 0.164 120.122 119.914 0.073 0.000 3.713 25 V HA -0.188 3.931 4.120 -0.000 0.000 0.529 25 V C -0.761 175.342 176.094 0.015 0.000 0.682 25 V CA -0.253 62.080 62.300 0.054 0.000 2.089 25 V CB -0.371 31.481 31.823 0.047 0.000 2.494 25 V HN 0.614 nan 8.190 nan 0.000 0.516 26 E N 1.262 121.447 120.200 -0.026 0.000 2.409 26 E HA 0.642 4.992 4.350 -0.000 0.000 0.259 26 E C -0.771 175.770 176.600 -0.098 0.000 0.932 26 E CA -0.674 55.706 56.400 -0.034 0.000 0.809 26 E CB 1.804 31.488 29.700 -0.028 0.000 1.341 26 E HN 1.119 nan 8.360 nan 0.000 0.405 27 V N 4.034 123.859 119.914 -0.149 0.000 2.583 27 V HA 0.318 4.438 4.120 -0.000 0.000 0.287 27 V C 0.098 176.106 176.094 -0.142 0.000 1.051 27 V CA -0.423 61.691 62.300 -0.310 0.000 1.010 27 V CB 1.091 32.442 31.823 -0.786 0.000 0.988 27 V HN 0.479 nan 8.190 nan 0.000 0.478 28 K N 4.360 124.661 120.400 -0.166 0.000 2.425 28 K HA 0.569 4.889 4.320 -0.000 0.000 0.259 28 K C -0.795 175.737 176.600 -0.112 0.000 0.978 28 K CA -0.382 55.846 56.287 -0.098 0.000 0.883 28 K CB 1.871 34.299 32.500 -0.121 0.000 1.110 28 K HN 0.637 nan 8.250 nan 0.000 0.436 29 V N -0.975 118.943 119.914 0.006 0.000 2.604 29 V HA 0.533 4.653 4.120 -0.000 0.000 0.305 29 V C -0.305 175.889 176.094 0.167 0.000 1.043 29 V CA -1.203 61.124 62.300 0.044 0.000 0.888 29 V CB 1.598 33.510 31.823 0.148 0.000 0.995 29 V HN 0.514 nan 8.190 nan 0.000 0.429 30 W N 3.493 124.815 121.300 0.037 0.000 2.591 30 W HA 0.312 4.972 4.660 -0.000 0.000 0.330 30 W C 1.140 177.687 176.519 0.048 0.000 1.435 30 W CA -0.406 56.959 57.345 0.034 0.000 1.350 30 W CB 0.192 29.666 29.460 0.024 0.000 1.434 30 W HN 0.596 nan 8.180 nan 0.000 0.553 31 V N 3.671 123.739 119.914 0.257 0.000 2.346 31 V HA -0.207 3.913 4.120 -0.000 0.000 0.244 31 V C 1.410 177.564 176.094 0.099 0.000 1.037 31 V CA 0.850 63.244 62.300 0.158 0.000 1.029 31 V CB -1.006 30.888 31.823 0.119 0.000 0.663 31 V HN 0.391 nan 8.190 nan 0.000 0.454 32 V N 0.580 120.521 119.914 0.044 0.000 5.961 32 V HA -0.327 3.793 4.120 -0.000 0.000 0.311 32 V C 1.527 177.621 176.094 0.000 0.000 0.552 32 V CA 1.169 63.456 62.300 -0.021 0.000 0.641 32 V CB -2.368 29.425 31.823 -0.050 0.000 0.286 32 V HN 0.749 nan 8.190 nan 0.000 0.939 33 E N 1.316 121.524 120.200 0.013 0.000 2.055 33 E HA -0.199 4.151 4.350 -0.000 0.000 0.209 33 E C 1.653 178.254 176.600 0.001 0.000 1.036 33 E CA 1.925 58.333 56.400 0.013 0.000 0.849 33 E CB 0.004 29.714 29.700 0.017 0.000 0.767 33 E HN 0.984 nan 8.360 nan 0.000 0.461 34 G N -1.788 107.006 108.800 -0.010 0.000 5.252 34 G HA2 0.287 4.247 3.960 -0.000 0.000 0.214 34 G HA3 0.287 4.247 3.960 -0.000 0.000 0.214 34 G C -0.368 174.517 174.900 -0.026 0.000 0.817 34 G CA 0.216 45.307 45.100 -0.014 0.000 0.715 34 G HN 0.127 nan 8.290 nan 0.000 0.480 35 S N -0.663 115.012 115.700 -0.041 0.000 3.536 35 S HA -0.129 4.341 4.470 -0.000 0.000 0.281 35 S C 0.341 174.896 174.600 -0.077 0.000 1.248 35 S CA 0.220 58.380 58.200 -0.066 0.000 0.809 35 S CB -1.382 61.782 63.200 -0.059 0.000 0.997 35 S HN 0.657 nan 8.310 nan 0.000 0.641 36 K N 1.271 121.635 120.400 -0.060 0.000 2.201 36 K HA 0.348 4.668 4.320 -0.000 0.000 0.278 36 K C 0.429 176.982 176.600 -0.078 0.000 1.027 36 K CA -0.611 55.648 56.287 -0.047 0.000 0.909 36 K CB 0.548 33.043 32.500 -0.009 0.000 1.062 36 K HN -0.058 nan 8.250 nan 0.000 0.465 37 K N 3.131 123.481 120.400 -0.084 0.000 2.570 37 K HA 0.041 4.361 4.320 -0.000 0.000 0.210 37 K C 0.059 176.750 176.600 0.152 0.000 1.048 37 K CA -0.142 56.083 56.287 -0.103 0.000 1.167 37 K CB 0.074 32.480 32.500 -0.157 0.000 0.892 37 K HN 0.621 nan 8.250 nan 0.000 0.480 38 R N 0.300 120.870 120.500 0.118 0.000 2.756 38 R HA 0.216 4.556 4.340 -0.000 0.000 0.264 38 R C -0.313 176.118 176.300 0.218 0.000 1.026 38 R CA 0.045 56.230 56.100 0.141 0.000 1.121 38 R CB 0.119 30.467 30.300 0.079 0.000 0.999 38 R HN -0.081 nan 8.270 nan 0.000 0.449 39 L N 1.614 122.927 121.223 0.150 0.000 2.404 39 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 39 L C -0.420 176.479 176.870 0.049 0.000 0.980 39 L CA -0.504 54.403 54.840 0.112 0.000 0.836 39 L CB 1.972 44.054 42.059 0.039 0.000 1.238 39 L HN 0.654 nan 8.230 nan 0.000 0.408 40 Q N 2.129 121.963 119.800 0.056 0.000 2.271 40 Q HA 0.698 5.038 4.340 -0.000 0.000 0.258 40 Q C -0.405 175.581 176.000 -0.023 0.000 0.936 40 Q CA -0.604 55.197 55.803 -0.004 0.000 0.909 40 Q CB 2.073 30.812 28.738 0.002 0.000 1.253 40 Q HN 0.748 nan 8.270 nan 0.000 0.440 41 A N 3.601 126.354 122.820 -0.112 0.000 2.388 41 A HA 0.464 4.784 4.320 -0.000 0.000 0.257 41 A C -0.995 176.463 177.584 -0.211 0.000 1.095 41 A CA 0.036 52.010 52.037 -0.104 0.000 0.791 41 A CB 0.120 19.062 19.000 -0.096 0.000 1.029 41 A HN 0.815 nan 8.150 nan 0.000 0.489 42 F N 1.260 121.189 119.950 -0.035 0.000 2.946 42 F HA 0.162 4.689 4.527 -0.000 0.000 0.375 42 F C 0.316 176.105 175.800 -0.018 0.000 1.320 42 F CA -0.489 57.517 58.000 0.011 0.000 1.181 42 F CB 0.987 40.023 39.000 0.059 0.000 2.051 42 F HN 0.787 nan 8.300 nan 0.000 0.622 43 E N 1.139 121.416 120.200 0.129 0.000 2.480 43 E HA 0.462 4.812 4.350 -0.000 0.000 0.258 43 E C 0.297 176.999 176.600 0.169 0.000 0.984 43 E CA 0.083 56.546 56.400 0.104 0.000 0.930 43 E CB 1.146 30.877 29.700 0.051 0.000 0.936 43 E HN 0.536 nan 8.360 nan 0.000 0.466 44 G N 1.708 110.602 108.800 0.157 0.000 2.976 44 G HA2 0.471 4.431 3.960 -0.000 0.000 0.276 44 G HA3 0.471 4.431 3.960 -0.000 0.000 0.276 44 G C -1.241 173.732 174.900 0.121 0.000 1.207 44 G CA -0.639 44.563 45.100 0.171 0.000 0.803 44 G HN 0.411 nan 8.290 nan 0.000 0.572 45 V N 0.870 120.848 119.914 0.107 0.000 2.447 45 V HA 0.400 4.520 4.120 -0.000 0.000 0.292 45 V C 0.081 176.218 176.094 0.071 0.000 1.021 45 V CA -0.609 61.733 62.300 0.071 0.000 0.850 45 V CB 1.188 33.031 31.823 0.033 0.000 1.005 45 V HN 0.552 nan 8.190 nan 0.000 0.426 46 V N 6.245 126.222 119.914 0.104 0.000 2.872 46 V HA 0.275 4.395 4.120 -0.000 0.000 0.307 46 V C 0.653 176.742 176.094 -0.008 0.000 1.072 46 V CA 1.068 63.440 62.300 0.119 0.000 1.148 46 V CB 1.165 33.128 31.823 0.234 0.000 0.954 46 V HN 0.825 nan 8.190 nan 0.000 0.490 47 I N 1.593 122.112 120.570 -0.086 0.000 3.351 47 I HA 0.284 4.454 4.170 -0.000 0.000 0.268 47 I C 1.103 177.049 176.117 -0.284 0.000 1.047 47 I CA 0.299 61.441 61.300 -0.263 0.000 1.570 47 I CB -0.058 37.703 38.000 -0.399 0.000 1.877 47 I HN 0.606 nan 8.210 nan 0.000 0.373 48 A N 1.778 124.457 122.820 -0.234 0.000 2.466 48 A HA 0.307 4.627 4.320 -0.000 0.000 0.238 48 A C -0.336 177.109 177.584 -0.232 0.000 1.074 48 A CA 0.125 52.048 52.037 -0.191 0.000 0.774 48 A CB -0.030 18.917 19.000 -0.088 0.000 1.015 48 A HN 0.265 nan 8.150 nan 0.000 0.498 49 I N 1.339 121.789 120.570 -0.200 0.000 2.496 49 I HA 0.236 4.406 4.170 -0.000 0.000 0.285 49 I C 1.125 177.053 176.117 -0.314 0.000 1.080 49 I CA 0.047 61.215 61.300 -0.220 0.000 1.404 49 I CB 0.474 38.404 38.000 -0.117 0.000 1.403 49 I HN 0.794 nan 8.210 nan 0.000 0.539 50 R N 5.127 125.374 120.500 -0.422 0.000 2.541 50 R HA 0.570 4.909 4.340 -0.000 0.000 0.263 50 R C 0.032 176.237 176.300 -0.160 0.000 1.112 50 R CA -0.498 55.342 56.100 -0.432 0.000 1.170 50 R CB 0.199 30.159 30.300 -0.567 0.000 1.167 50 R HN 0.820 nan 8.270 nan 0.000 0.582 51 N N -0.490 118.175 118.700 -0.059 0.000 5.393 51 N HA -0.266 4.474 4.740 -0.000 0.000 0.330 51 N C -1.137 174.382 175.510 0.015 0.000 0.915 51 N CA 0.972 54.026 53.050 0.007 0.000 1.070 51 N CB -0.453 38.040 38.487 0.011 0.000 0.848 51 N HN 0.873 nan 8.380 nan 0.000 0.486 52 R N -0.982 119.535 120.500 0.028 0.000 3.493 52 R HA -0.076 4.264 4.340 -0.000 0.000 0.297 52 R C 0.783 177.124 176.300 0.068 0.000 1.145 52 R CA 0.677 56.813 56.100 0.059 0.000 0.792 52 R CB -2.373 27.977 30.300 0.083 0.000 1.368 52 R HN 1.325 nan 8.270 nan 0.000 0.454 53 G N 0.617 109.434 108.800 0.028 0.000 2.596 53 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.295 53 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.295 53 G C 0.854 175.719 174.900 -0.058 0.000 1.240 53 G CA 0.503 45.596 45.100 -0.013 0.000 0.985 53 G HN 0.285 nan 8.290 nan 0.000 0.555 54 L N 1.423 122.523 121.223 -0.205 0.000 2.107 54 L HA -0.180 4.160 4.340 -0.000 0.000 0.240 54 L C 1.794 178.504 176.870 -0.267 0.000 1.115 54 L CA 2.960 57.558 54.840 -0.403 0.000 0.840 54 L CB -1.162 40.505 42.059 -0.652 0.000 0.935 54 L HN 0.723 nan 8.230 nan 0.000 0.449 55 H N 0.211 119.316 119.070 0.057 0.000 2.899 55 H HA 0.390 4.946 4.556 -0.000 0.000 0.303 55 H C 0.094 175.467 175.328 0.075 0.000 1.042 55 H CA 0.306 56.395 56.048 0.068 0.000 1.479 55 H CB 0.347 30.129 29.762 0.032 0.000 1.493 55 H HN 0.278 nan 8.280 nan 0.000 0.534 56 S N 0.992 116.794 115.700 0.170 0.000 2.661 56 S HA 0.828 5.298 4.470 -0.000 0.000 0.285 56 S C -0.589 174.064 174.600 0.089 0.000 1.138 56 S CA -0.669 57.591 58.200 0.100 0.000 0.855 56 S CB 2.632 65.933 63.200 0.168 0.000 1.136 56 S HN 0.855 nan 8.310 nan 0.000 0.484 57 A N 0.174 122.931 122.820 -0.104 0.000 2.572 57 A HA 0.915 5.235 4.320 -0.000 0.000 0.295 57 A C -1.391 175.975 177.584 -0.364 0.000 1.072 57 A CA -0.412 51.592 52.037 -0.055 0.000 0.691 57 A CB 0.771 19.732 19.000 -0.065 0.000 1.291 57 A HN 0.689 nan 8.150 nan 0.000 0.404 58 F N 0.107 120.025 119.950 -0.052 0.000 1.793 58 F HA 0.321 4.848 4.527 -0.000 0.000 0.236 58 F C 1.077 176.860 175.800 -0.027 0.000 1.208 58 F CA 1.452 59.437 58.000 -0.025 0.000 1.311 58 F CB -0.271 38.765 39.000 0.061 0.000 1.820 58 F HN 1.401 nan 8.300 nan 0.000 0.373 59 T N 0.192 114.834 114.554 0.148 0.000 0.541 59 T HA -0.083 4.266 4.350 -0.000 0.000 0.774 59 T C -0.989 173.765 174.700 0.091 0.000 0.992 59 T CA -0.321 61.765 62.100 -0.023 0.000 4.077 59 T CB -1.383 67.452 68.868 -0.055 0.000 2.303 59 T HN 0.385 nan 8.240 nan 0.000 0.398 60 V N 2.907 122.843 119.914 0.036 0.000 2.628 60 V HA 0.809 4.929 4.120 -0.000 0.000 0.306 60 V C 0.456 176.581 176.094 0.051 0.000 1.045 60 V CA -1.152 61.201 62.300 0.089 0.000 0.905 60 V CB 1.964 33.824 31.823 0.062 0.000 0.997 60 V HN 1.003 nan 8.190 nan 0.000 0.436 61 R N 2.178 122.715 120.500 0.062 0.000 2.407 61 R HA 0.467 4.807 4.340 -0.000 0.000 0.303 61 R C 0.222 176.576 176.300 0.089 0.000 0.981 61 R CA -0.648 55.486 56.100 0.057 0.000 0.905 61 R CB 1.734 32.057 30.300 0.037 0.000 1.099 61 R HN 0.655 nan 8.270 nan 0.000 0.459 62 K N 1.969 122.428 120.400 0.098 0.000 2.286 62 K HA 0.281 4.601 4.320 -0.000 0.000 0.203 62 K C 0.325 176.974 176.600 0.082 0.000 1.078 62 K CA 0.493 56.854 56.287 0.123 0.000 0.957 62 K CB 0.203 32.803 32.500 0.167 0.000 1.018 62 K HN 0.639 nan 8.250 nan 0.000 0.484 63 I N 1.482 122.092 120.570 0.066 0.000 6.521 63 I HA -0.341 3.828 4.170 -0.000 0.000 0.126 63 I C 0.802 176.946 176.117 0.046 0.000 1.822 63 I CA 0.544 61.874 61.300 0.050 0.000 2.063 63 I CB -2.114 35.911 38.000 0.042 0.000 3.493 63 I HN 0.167 nan 8.210 nan 0.000 0.177 64 S N 1.640 117.371 115.700 0.051 0.000 2.368 64 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 64 S C 1.013 175.631 174.600 0.030 0.000 1.030 64 S CA 2.364 60.589 58.200 0.042 0.000 0.999 64 S CB -0.100 63.129 63.200 0.049 0.000 0.844 64 S HN 0.801 nan 8.310 nan 0.000 0.459 65 N N -1.182 117.536 118.700 0.031 0.000 2.577 65 N HA 0.360 5.100 4.740 -0.000 0.000 0.285 65 N C 0.057 175.581 175.510 0.024 0.000 1.658 65 N CA 0.253 53.318 53.050 0.024 0.000 0.865 65 N CB 1.327 39.828 38.487 0.024 0.000 1.419 65 N HN 0.365 nan 8.380 nan 0.000 0.495 66 G N 1.119 109.935 108.800 0.026 0.000 2.175 66 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 66 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 66 G C -0.306 174.611 174.900 0.028 0.000 0.982 66 G CA 0.387 45.502 45.100 0.025 0.000 0.641 66 G HN 0.501 nan 8.290 nan 0.000 0.527 67 E N -1.700 118.519 120.200 0.032 0.000 2.389 67 E HA 0.586 4.936 4.350 -0.000 0.000 0.281 67 E C 0.203 176.828 176.600 0.041 0.000 1.072 67 E CA -0.731 55.689 56.400 0.033 0.000 0.845 67 E CB 0.615 30.331 29.700 0.028 0.000 1.239 67 E HN 0.947 nan 8.360 nan 0.000 0.434 68 G N 0.196 109.024 108.800 0.046 0.000 3.264 68 G HA2 0.820 4.780 3.960 -0.000 0.000 0.168 68 G HA3 0.820 4.780 3.960 -0.000 0.000 0.168 68 G C -0.394 174.541 174.900 0.058 0.000 1.145 68 G CA -0.063 45.074 45.100 0.062 0.000 0.855 68 G HN 0.923 nan 8.290 nan 0.000 0.629 69 V N -3.636 116.316 119.914 0.062 0.000 3.103 69 V HA 0.824 4.944 4.120 -0.000 0.000 0.311 69 V C -1.373 174.721 176.094 -0.001 0.000 1.322 69 V CA -1.119 61.197 62.300 0.028 0.000 1.063 69 V CB 1.670 33.507 31.823 0.024 0.000 1.090 69 V HN 0.693 nan 8.190 nan 0.000 0.462 70 E N 0.260 120.430 120.200 -0.051 0.000 2.238 70 E HA 0.700 5.050 4.350 -0.000 0.000 0.267 70 E C -1.191 175.276 176.600 -0.222 0.000 0.887 70 E CA -0.811 55.533 56.400 -0.093 0.000 0.769 70 E CB 2.872 32.541 29.700 -0.052 0.000 1.187 70 E HN 0.662 nan 8.360 nan 0.000 0.416 71 R N 2.530 122.777 120.500 -0.421 0.000 2.518 71 R HA 0.277 4.617 4.340 -0.000 0.000 0.296 71 R C -1.493 174.123 176.300 -1.140 0.000 1.080 71 R CA -0.471 55.200 56.100 -0.715 0.000 0.922 71 R CB 1.161 30.940 30.300 -0.869 0.000 1.184 71 R HN 0.304 nan 8.270 nan 0.000 0.445 72 V N 5.649 125.151 119.914 -0.687 0.000 2.572 72 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 72 V C -0.300 175.443 176.094 -0.586 0.000 1.039 72 V CA 0.359 62.375 62.300 -0.473 0.000 1.055 72 V CB 0.318 32.025 31.823 -0.194 0.000 0.969 72 V HN 0.484 nan 8.190 nan 0.000 0.482 73 F N 2.836 122.811 119.950 0.041 0.000 2.522 73 F HA 0.561 5.088 4.527 0.000 0.000 0.324 73 F C 0.833 176.712 175.800 0.132 0.000 1.077 73 F CA -0.812 57.162 58.000 -0.044 0.000 0.944 73 F CB 2.003 40.822 39.000 -0.301 0.000 1.175 73 F HN 0.340 nan 8.300 nan 0.000 0.468 74 Q N -0.314 119.614 119.800 0.215 0.000 2.431 74 Q HA 0.054 4.394 4.340 -0.000 0.000 0.244 74 Q C 0.864 176.953 176.000 0.148 0.000 0.880 74 Q CA 1.332 57.249 55.803 0.190 0.000 0.954 74 Q CB -0.260 28.566 28.738 0.146 0.000 1.105 74 Q HN 0.933 nan 8.270 nan 0.000 0.558 75 T N -0.764 113.767 114.554 -0.038 0.000 3.882 75 T HA -0.241 4.109 4.350 -0.000 0.000 0.366 75 T C 0.132 174.537 174.700 -0.493 0.000 0.760 75 T CA 1.685 63.618 62.100 -0.279 0.000 1.931 75 T CB -1.839 66.824 68.868 -0.342 0.000 1.807 75 T HN 0.536 nan 8.240 nan 0.000 0.790 76 H N -2.236 116.829 119.070 -0.008 0.000 3.774 76 H HA 0.323 4.878 4.556 -0.000 0.000 0.262 76 H C 0.562 175.893 175.328 0.005 0.000 1.114 76 H CA 0.154 56.197 56.048 -0.007 0.000 1.194 76 H CB 0.574 30.328 29.762 -0.013 0.000 1.536 76 H HN 0.532 nan 8.280 nan 0.000 0.860 77 S N 3.113 118.861 115.700 0.079 0.000 2.523 77 S HA 0.150 4.620 4.470 -0.000 0.000 0.275 77 S C -1.229 173.399 174.600 0.046 0.000 1.281 77 S CA -1.276 56.974 58.200 0.083 0.000 1.050 77 S CB 1.299 64.552 63.200 0.089 0.000 0.937 77 S HN 0.056 nan 8.310 nan 0.000 0.492 78 P HA -0.140 nan 4.420 nan 0.000 0.217 78 P C 1.491 178.855 177.300 0.107 0.000 1.151 78 P CA 1.011 64.168 63.100 0.094 0.000 0.849 78 P CB -0.115 31.745 31.700 0.267 0.000 0.787 79 V N -0.034 119.990 119.914 0.184 0.000 2.392 79 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 79 V C 2.723 178.846 176.094 0.048 0.000 1.059 79 V CA 1.867 64.287 62.300 0.201 0.000 1.051 79 V CB -1.297 30.626 31.823 0.167 0.000 0.658 79 V HN -0.022 nan 8.190 nan 0.000 0.455 80 V N 0.006 119.905 119.914 -0.024 0.000 2.332 80 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 80 V C 1.639 177.577 176.094 -0.262 0.000 1.055 80 V CA 2.001 64.221 62.300 -0.133 0.000 1.038 80 V CB -1.050 30.672 31.823 -0.168 0.000 0.651 80 V HN 0.678 nan 8.190 nan 0.000 0.450 81 D N -0.410 119.786 120.400 -0.339 0.000 4.597 81 D HA -0.235 4.405 4.640 -0.000 0.000 0.241 81 D C 0.654 176.753 176.300 -0.335 0.000 0.587 81 D CA 2.166 55.880 54.000 -0.476 0.000 1.574 81 D CB -1.067 39.278 40.800 -0.758 0.000 0.966 81 D HN 0.575 nan 8.370 nan 0.000 0.383 82 S N -0.820 114.696 115.700 -0.307 0.000 2.546 82 S HA 0.667 5.137 4.470 -0.000 0.000 0.272 82 S C -1.069 173.390 174.600 -0.236 0.000 1.140 82 S CA -0.726 57.333 58.200 -0.235 0.000 0.920 82 S CB 2.218 65.305 63.200 -0.189 0.000 1.083 82 S HN 0.430 nan 8.310 nan 0.000 0.476 83 I N 2.468 122.910 120.570 -0.214 0.000 2.410 83 I HA 0.499 4.669 4.170 -0.000 0.000 0.286 83 I C -0.178 175.894 176.117 -0.076 0.000 1.009 83 I CA -0.097 61.071 61.300 -0.221 0.000 1.111 83 I CB 1.408 39.184 38.000 -0.375 0.000 1.262 83 I HN 0.610 nan 8.210 nan 0.000 0.443 84 S N 4.605 120.265 115.700 -0.066 0.000 2.565 84 S HA 0.185 4.655 4.470 -0.000 0.000 0.274 84 S C 0.770 175.394 174.600 0.040 0.000 1.309 84 S CA -0.330 57.855 58.200 -0.025 0.000 1.043 84 S CB 1.796 64.973 63.200 -0.038 0.000 0.939 84 S HN 0.645 nan 8.310 nan 0.000 0.504 85 V N 4.945 124.858 119.914 -0.001 0.000 2.535 85 V HA 0.135 4.255 4.120 -0.000 0.000 0.246 85 V C 1.077 177.162 176.094 -0.014 0.000 1.045 85 V CA 1.650 63.920 62.300 -0.050 0.000 1.058 85 V CB -1.193 30.454 31.823 -0.294 0.000 0.689 85 V HN 1.122 nan 8.190 nan 0.000 0.461 86 K N -0.655 119.729 120.400 -0.027 0.000 1.850 86 K HA -0.286 4.034 4.320 -0.000 0.000 0.415 86 K C 0.444 177.032 176.600 -0.020 0.000 1.767 86 K CA 1.202 57.480 56.287 -0.015 0.000 0.759 86 K CB -0.818 31.685 32.500 0.005 0.000 1.141 86 K HN 0.475 nan 8.250 nan 0.000 0.757 87 R N 2.222 122.719 120.500 -0.004 0.000 2.590 87 R HA 0.018 4.358 4.340 -0.000 0.000 0.274 87 R C 0.157 176.460 176.300 0.005 0.000 1.061 87 R CA 0.155 56.254 56.100 -0.002 0.000 1.081 87 R CB 0.447 30.751 30.300 0.006 0.000 0.984 87 R HN 0.467 nan 8.270 nan 0.000 0.448 88 R N 1.865 122.363 120.500 -0.002 0.000 2.867 88 R HA 0.691 5.031 4.340 -0.000 0.000 0.268 88 R C -0.852 175.453 176.300 0.008 0.000 1.014 88 R CA -0.755 55.346 56.100 0.003 0.000 0.946 88 R CB 1.428 31.715 30.300 -0.022 0.000 1.208 88 R HN 0.697 nan 8.270 nan 0.000 0.477 89 G N -0.907 107.903 108.800 0.017 0.000 2.870 89 G HA2 0.648 4.608 3.960 -0.000 0.000 0.299 89 G HA3 0.648 4.608 3.960 -0.000 0.000 0.299 89 G C -1.682 173.228 174.900 0.017 0.000 1.324 89 G CA -0.381 44.728 45.100 0.016 0.000 0.808 89 G HN 0.698 nan 8.290 nan 0.000 0.535 90 A N -0.964 121.867 122.820 0.019 0.000 2.304 90 A HA 0.823 5.143 4.320 -0.000 0.000 0.323 90 A C -0.851 176.751 177.584 0.029 0.000 1.195 90 A CA -0.754 51.294 52.037 0.019 0.000 0.826 90 A CB 1.506 20.514 19.000 0.014 0.000 1.184 90 A HN 1.967 nan 8.150 nan 0.000 0.496 91 V N 3.630 123.565 119.914 0.035 0.000 2.950 91 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 91 V C 0.686 176.807 176.094 0.045 0.000 1.297 91 V CA -0.467 61.863 62.300 0.050 0.000 0.962 91 V CB 1.809 33.679 31.823 0.079 0.000 1.081 91 V HN 1.072 nan 8.190 nan 0.000 0.432 92 R N 3.057 123.582 120.500 0.042 0.000 2.115 92 R HA 0.167 4.507 4.340 -0.000 0.000 0.226 92 R C 0.687 177.012 176.300 0.042 0.000 1.100 92 R CA 0.851 56.970 56.100 0.032 0.000 0.980 92 R CB 0.181 30.493 30.300 0.019 0.000 0.875 92 R HN 0.677 nan 8.270 nan 0.000 0.445 93 K N -0.686 119.758 120.400 0.074 0.000 2.144 93 K HA 0.231 4.551 4.320 -0.000 0.000 0.270 93 K C -0.081 176.551 176.600 0.053 0.000 1.005 93 K CA 0.005 56.345 56.287 0.089 0.000 0.932 93 K CB 1.662 34.272 32.500 0.184 0.000 1.021 93 K HN 0.085 nan 8.250 nan 0.000 0.462 94 A N 2.913 125.744 122.820 0.017 0.000 2.345 94 A HA 0.102 4.422 4.320 -0.000 0.000 0.225 94 A C -0.138 177.386 177.584 -0.100 0.000 1.243 94 A CA 0.466 52.485 52.037 -0.031 0.000 0.875 94 A CB 0.174 19.160 19.000 -0.024 0.000 0.929 94 A HN 0.377 nan 8.150 nan 0.000 0.502 95 K N -1.159 119.168 120.400 -0.122 0.000 2.482 95 K HA 0.664 4.984 4.320 -0.000 0.000 0.257 95 K C -1.457 174.932 176.600 -0.352 0.000 0.969 95 K CA -0.564 55.512 56.287 -0.351 0.000 0.842 95 K CB 1.613 33.893 32.500 -0.367 0.000 1.359 95 K HN 0.028 nan 8.250 nan 0.000 0.441 96 L N 1.722 122.580 121.223 -0.609 0.000 3.025 96 L HA 0.340 4.680 4.340 -0.000 0.000 0.307 96 L C 0.364 176.744 176.870 -0.816 0.000 1.303 96 L CA 0.037 54.370 54.840 -0.845 0.000 0.817 96 L CB 0.109 41.878 42.059 -0.483 0.000 1.227 96 L HN 0.639 nan 8.230 nan 0.000 0.571 97 Y N -1.371 118.604 120.300 -0.542 0.000 2.519 97 Y HA -0.151 4.399 4.550 0.000 0.000 0.287 97 Y C 1.681 177.454 175.900 -0.212 0.000 1.128 97 Y CA 0.378 58.323 58.100 -0.258 0.000 1.282 97 Y CB 0.026 38.424 38.460 -0.103 0.000 1.027 97 Y HN 0.498 nan 8.280 nan 0.000 0.551 98 Y N -2.196 118.200 120.300 0.159 0.000 2.584 98 Y HA 0.077 4.627 4.550 -0.000 0.000 0.317 98 Y C 1.079 177.021 175.900 0.070 0.000 1.208 98 Y CA 0.205 58.361 58.100 0.092 0.000 1.299 98 Y CB -1.076 37.423 38.460 0.064 0.000 1.047 98 Y HN 0.122 nan 8.280 nan 0.000 0.506 99 L N -0.398 120.753 121.223 -0.119 0.000 2.590 99 L HA 0.201 4.541 4.340 -0.000 0.000 0.227 99 L C 2.076 178.954 176.870 0.014 0.000 1.099 99 L CA 0.124 54.944 54.840 -0.035 0.000 0.872 99 L CB -0.059 41.945 42.059 -0.092 0.000 1.088 99 L HN 0.160 nan 8.230 nan 0.000 0.479 100 R N 0.194 120.712 120.500 0.030 0.000 2.115 100 R HA -0.137 4.203 4.340 -0.000 0.000 0.226 100 R C 1.843 178.170 176.300 0.046 0.000 1.100 100 R CA 1.151 57.278 56.100 0.044 0.000 0.980 100 R CB 0.106 30.439 30.300 0.056 0.000 0.875 100 R HN 0.383 nan 8.270 nan 0.000 0.445 101 E N 0.810 121.047 120.200 0.063 0.000 2.094 101 E HA -0.008 4.341 4.350 -0.000 0.000 0.193 101 E C 1.837 178.478 176.600 0.068 0.000 0.950 101 E CA 0.095 56.534 56.400 0.064 0.000 0.842 101 E CB 0.341 30.092 29.700 0.084 0.000 0.816 101 E HN 0.105 nan 8.360 nan 0.000 0.465 102 R N 0.803 121.359 120.500 0.093 0.000 2.275 102 R HA 0.041 4.381 4.340 -0.000 0.000 0.199 102 R C 0.969 177.315 176.300 0.076 0.000 0.989 102 R CA 0.918 57.073 56.100 0.092 0.000 1.016 102 R CB -0.127 30.250 30.300 0.128 0.000 0.918 102 R HN 0.457 nan 8.270 nan 0.000 0.473 103 T N -1.618 112.976 114.554 0.067 0.000 0.563 103 T HA -0.260 4.090 4.350 -0.000 0.000 0.774 103 T C 0.759 175.491 174.700 0.053 0.000 0.992 103 T CA 0.251 62.382 62.100 0.052 0.000 4.077 103 T CB -1.428 67.465 68.868 0.042 0.000 2.303 103 T HN 0.391 nan 8.240 nan 0.000 0.398 104 G N 0.299 109.124 108.800 0.043 0.000 2.614 104 G HA2 0.389 4.349 3.960 -0.000 0.000 0.239 104 G HA3 0.389 4.349 3.960 -0.000 0.000 0.239 104 G C 0.600 175.525 174.900 0.041 0.000 1.240 104 G CA 0.729 45.853 45.100 0.040 0.000 0.842 104 G HN 1.618 nan 8.290 nan 0.000 0.584 105 K N -0.913 119.511 120.400 0.040 0.000 2.945 105 K HA -0.190 4.129 4.320 -0.000 0.000 0.418 105 K C 1.593 178.219 176.600 0.042 0.000 0.442 105 K CA 1.408 57.716 56.287 0.036 0.000 1.845 105 K CB -1.573 30.945 32.500 0.031 0.000 0.790 105 K HN 0.920 nan 8.250 nan 0.000 0.413 106 A N 0.166 123.020 122.820 0.056 0.000 2.348 106 A HA 0.590 4.910 4.320 -0.000 0.000 0.224 106 A C 1.705 179.346 177.584 0.096 0.000 1.227 106 A CA 0.944 53.025 52.037 0.073 0.000 0.885 106 A CB 0.078 19.127 19.000 0.083 0.000 0.933 106 A HN 0.511 nan 8.150 nan 0.000 0.506 107 A N 0.577 123.441 122.820 0.073 0.000 1.969 107 A HA 0.002 4.321 4.320 -0.000 0.000 0.218 107 A C 1.433 179.053 177.584 0.061 0.000 1.169 107 A CA 0.306 52.381 52.037 0.064 0.000 0.635 107 A CB -0.242 18.785 19.000 0.045 0.000 0.810 107 A HN 0.554 nan 8.150 nan 0.000 0.445 108 R N -0.208 120.324 120.500 0.053 0.000 2.698 108 R HA 0.398 4.738 4.340 -0.000 0.000 0.266 108 R C -0.225 176.108 176.300 0.054 0.000 1.026 108 R CA 0.854 56.982 56.100 0.046 0.000 1.102 108 R CB 0.026 30.347 30.300 0.036 0.000 0.978 108 R HN 0.645 nan 8.270 nan 0.000 0.436 109 I N -2.860 117.738 120.570 0.046 0.000 3.263 109 I HA 0.448 4.618 4.170 -0.000 0.000 0.314 109 I C -0.833 175.305 176.117 0.034 0.000 1.269 109 I CA -1.494 59.835 61.300 0.049 0.000 0.942 109 I CB 1.872 39.907 38.000 0.058 0.000 1.305 109 I HN 0.295 nan 8.210 nan 0.000 0.474 110 K N 0.714 121.132 120.400 0.030 0.000 2.127 110 K HA 0.425 4.745 4.320 -0.000 0.000 0.240 110 K C -0.739 175.872 176.600 0.018 0.000 1.024 110 K CA -0.588 55.712 56.287 0.020 0.000 0.918 110 K CB 0.805 33.316 32.500 0.017 0.000 1.108 110 K HN 0.556 nan 8.250 nan 0.000 0.485 111 E N 0.397 120.604 120.200 0.012 0.000 2.204 111 E HA 0.090 4.440 4.350 -0.000 0.000 0.276 111 E C 0.481 177.085 176.600 0.006 0.000 0.974 111 E CA -0.299 56.106 56.400 0.008 0.000 0.815 111 E CB 1.433 31.136 29.700 0.005 0.000 1.119 111 E HN 0.385 nan 8.360 nan 0.000 0.393 112 R N 3.582 124.083 120.500 0.003 0.000 2.075 112 R HA 0.086 4.426 4.340 -0.000 0.000 0.232 112 R C 0.172 176.470 176.300 -0.005 0.000 1.126 112 R CA 1.567 57.666 56.100 -0.001 0.000 0.963 112 R CB -0.619 29.677 30.300 -0.007 0.000 0.858 112 R HN 0.746 nan 8.270 nan 0.000 0.435 113 L N -2.219 119.000 121.223 -0.006 0.000 3.132 113 L HA -0.354 3.986 4.340 -0.000 0.000 0.337 113 L C -0.598 176.264 176.870 -0.013 0.000 1.073 113 L CA 0.728 55.562 54.840 -0.009 0.000 1.228 113 L CB -1.024 41.031 42.059 -0.006 0.000 1.124 113 L HN 0.395 nan 8.230 nan 0.000 0.475 114 N N 0.000 118.692 118.700 -0.014 0.000 1.763 114 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 114 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 114 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667