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 2vhn_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 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 N N 0.994 119.697 118.700 0.006 0.000 2.376 2 N HA 0.257 4.997 4.740 0.000 0.000 0.177 2 N C 0.910 176.426 175.510 0.009 0.000 1.024 2 N CA 1.263 54.317 53.050 0.007 0.000 0.893 2 N CB 0.268 38.760 38.487 0.007 0.000 0.980 2 N HN 0.490 nan 8.380 nan 0.000 0.439 3 I N -0.325 120.250 120.570 0.009 0.000 4.219 3 I HA 0.207 4.377 4.170 0.000 0.000 0.329 3 I C 0.644 176.767 176.117 0.010 0.000 1.427 3 I CA 0.104 61.411 61.300 0.011 0.000 1.151 3 I CB 0.434 38.441 38.000 0.012 0.000 1.369 3 I HN 0.002 nan 8.210 nan 0.000 0.521 4 I N 0.189 120.763 120.570 0.007 0.000 3.570 4 I HA 0.133 4.303 4.170 0.000 0.000 0.270 4 I C 1.835 177.954 176.117 0.004 0.000 1.162 4 I CA 0.125 61.428 61.300 0.006 0.000 1.413 4 I CB -0.108 37.895 38.000 0.005 0.000 1.437 4 I HN -0.055 nan 8.210 nan 0.000 0.457 5 K N 1.126 121.528 120.400 0.003 0.000 2.432 5 K HA 0.008 4.328 4.320 0.000 0.000 0.196 5 K C 1.401 178.001 176.600 -0.001 0.000 1.038 5 K CA 0.824 57.111 56.287 0.000 0.000 0.986 5 K CB -0.222 32.277 32.500 -0.000 0.000 0.782 5 K HN 0.309 nan 8.250 nan 0.000 0.485 6 Q N -0.095 119.706 119.800 0.002 0.000 2.319 6 Q HA 0.172 4.512 4.340 0.000 0.000 0.202 6 Q C 1.494 177.496 176.000 0.004 0.000 0.896 6 Q CA 0.008 55.812 55.803 0.001 0.000 0.942 6 Q CB 0.246 28.986 28.738 0.004 0.000 1.083 6 Q HN 0.069 nan 8.270 nan 0.000 0.510 7 L N 0.480 121.706 121.223 0.005 0.000 2.068 7 L HA -0.013 4.327 4.340 0.000 0.000 0.204 7 L C 0.824 177.699 176.870 0.009 0.000 1.076 7 L CA 1.442 56.288 54.840 0.009 0.000 0.753 7 L CB 0.109 42.173 42.059 0.010 0.000 0.910 7 L HN 0.042 nan 8.230 nan 0.000 0.439 8 E N -0.309 119.894 120.200 0.005 0.000 2.495 8 E HA -0.147 4.203 4.350 0.000 0.000 0.204 8 E C 1.448 178.050 176.600 0.004 0.000 1.163 8 E CA 0.341 56.744 56.400 0.005 0.000 0.922 8 E CB -0.191 29.511 29.700 0.002 0.000 0.918 8 E HN 0.636 nan 8.360 nan 0.000 0.537 9 Q N -0.128 119.674 119.800 0.004 0.000 2.514 9 Q HA 0.006 4.346 4.340 0.000 0.000 0.208 9 Q C 1.568 177.582 176.000 0.024 0.000 0.938 9 Q CA 0.499 56.305 55.803 0.005 0.000 0.892 9 Q CB 0.149 28.878 28.738 -0.015 0.000 1.050 9 Q HN 0.394 nan 8.270 nan 0.000 0.595 10 E N 1.338 121.554 120.200 0.026 0.000 2.418 10 E HA -0.184 4.166 4.350 0.000 0.000 0.197 10 E C 1.426 178.045 176.600 0.032 0.000 1.026 10 E CA 0.942 57.364 56.400 0.037 0.000 0.862 10 E CB -0.020 29.701 29.700 0.036 0.000 0.799 10 E HN 0.371 nan 8.360 nan 0.000 0.518 11 Q N -0.569 119.246 119.800 0.024 0.000 2.356 11 Q HA 0.168 4.508 4.340 0.000 0.000 0.205 11 Q C 1.804 177.817 176.000 0.022 0.000 0.901 11 Q CA 0.392 56.208 55.803 0.022 0.000 0.938 11 Q CB 0.228 28.976 28.738 0.016 0.000 1.081 11 Q HN 0.098 nan 8.270 nan 0.000 0.517 12 M N 0.103 119.718 119.600 0.025 0.000 2.553 12 M HA 0.182 4.662 4.480 0.000 0.000 0.255 12 M C 0.220 176.541 176.300 0.035 0.000 1.181 12 M CA 0.774 56.090 55.300 0.027 0.000 1.210 12 M CB 0.434 33.049 32.600 0.025 0.000 1.280 12 M HN -0.029 nan 8.290 nan 0.000 0.495 13 K N 2.236 122.664 120.400 0.047 0.000 2.229 13 K HA 0.156 4.476 4.320 0.000 0.000 0.247 13 K C 0.041 176.670 176.600 0.049 0.000 1.117 13 K CA 0.131 56.453 56.287 0.058 0.000 1.036 13 K CB 0.323 32.884 32.500 0.101 0.000 1.654 13 K HN 0.365 nan 8.250 nan 0.000 0.405 14 Q N 1.781 121.603 119.800 0.036 0.000 2.186 14 Q HA 0.035 4.375 4.340 0.000 0.000 0.241 14 Q C -0.575 175.442 176.000 0.029 0.000 0.849 14 Q CA -0.229 55.594 55.803 0.033 0.000 1.053 14 Q CB 0.514 29.274 28.738 0.035 0.000 1.146 14 Q HN 0.363 nan 8.270 nan 0.000 0.475 15 D N 0.339 120.748 120.400 0.016 0.000 2.169 15 D HA 0.085 4.725 4.640 0.000 0.000 0.253 15 D C 0.005 176.314 176.300 0.014 0.000 1.257 15 D CA 0.231 54.237 54.000 0.011 0.000 0.976 15 D CB 0.490 41.291 40.800 0.001 0.000 1.195 15 D HN 0.081 nan 8.370 nan 0.000 0.534 16 V N -2.857 117.068 119.914 0.019 0.000 2.735 16 V HA 0.290 4.410 4.120 0.000 0.000 0.276 16 V C -2.422 173.702 176.094 0.049 0.000 1.083 16 V CA -0.992 61.352 62.300 0.073 0.000 0.923 16 V CB 1.079 33.004 31.823 0.169 0.000 1.053 16 V HN 0.368 nan 8.190 nan 0.000 0.471 17 P HA 0.288 nan 4.420 nan 0.000 0.209 17 P C 0.971 178.305 177.300 0.058 0.000 1.158 17 P CA 1.728 64.826 63.100 -0.003 0.000 0.899 17 P CB 0.419 32.072 31.700 -0.079 0.000 0.756 18 S N -4.615 111.142 115.700 0.095 0.000 2.208 18 S HA 0.096 4.566 4.470 0.000 0.000 0.234 18 S C 0.537 175.298 174.600 0.268 0.000 0.907 18 S CA -0.095 58.195 58.200 0.150 0.000 1.616 18 S CB -0.895 62.349 63.200 0.074 0.000 1.218 18 S HN -0.093 nan 8.310 nan 0.000 0.588 19 F N 1.068 120.988 119.950 -0.051 0.000 2.945 19 F HA -0.174 4.353 4.527 0.000 0.000 0.334 19 F C 0.957 176.718 175.800 -0.065 0.000 0.683 19 F CA 1.401 59.360 58.000 -0.069 0.000 1.044 19 F CB -0.929 38.039 39.000 -0.053 0.000 1.478 19 F HN 0.446 nan 8.300 nan 0.000 0.324 20 R N -0.824 119.734 120.500 0.097 0.000 2.499 20 R HA 0.338 4.678 4.340 0.000 0.000 0.252 20 R C -2.947 173.399 176.300 0.077 0.000 1.309 20 R CA -1.140 55.009 56.100 0.081 0.000 1.425 20 R CB 0.145 30.502 30.300 0.095 0.000 1.392 20 R HN -0.237 nan 8.270 nan 0.000 0.766 21 P HA 0.202 nan 4.420 nan 0.000 0.267 21 P C 0.051 177.481 177.300 0.216 0.000 1.328 21 P CA 0.179 63.336 63.100 0.094 0.000 0.990 21 P CB 0.979 32.715 31.700 0.059 0.000 1.168 22 G N 2.467 111.355 108.800 0.145 0.000 4.232 22 G HA2 0.242 4.202 3.960 0.000 0.000 0.304 22 G HA3 0.242 4.202 3.960 0.000 0.000 0.304 22 G C -0.796 174.074 174.900 -0.050 0.000 1.295 22 G CA -0.287 44.886 45.100 0.121 0.000 1.398 22 G HN 0.291 nan 8.290 nan 0.000 0.571 23 D N 0.529 120.851 120.400 -0.130 0.000 10.787 23 D HA -0.199 4.441 4.640 0.000 0.000 0.342 23 D C 1.319 177.568 176.300 -0.084 0.000 3.034 23 D CA 2.039 55.943 54.000 -0.161 0.000 2.628 23 D CB -0.145 40.496 40.800 -0.266 0.000 1.130 23 D HN 0.674 nan 8.370 nan 0.000 0.907 24 T N -2.340 112.175 114.554 -0.065 0.000 7.679 24 T HA -0.249 4.101 4.350 0.000 0.000 0.300 24 T C 0.759 175.443 174.700 -0.027 0.000 2.098 24 T CA 0.829 62.903 62.100 -0.043 0.000 3.313 24 T CB -1.317 67.525 68.868 -0.043 0.000 1.898 24 T HN 0.460 nan 8.240 nan 0.000 1.144 25 V N 2.768 122.670 119.914 -0.021 0.000 2.278 25 V HA 0.016 4.136 4.120 0.000 0.000 0.235 25 V C 1.227 177.315 176.094 -0.011 0.000 1.281 25 V CA 0.817 63.113 62.300 -0.007 0.000 1.351 25 V CB -0.779 31.048 31.823 0.007 0.000 1.411 25 V HN 0.517 nan 8.190 nan 0.000 0.491 26 E N 1.873 122.064 120.200 -0.016 0.000 3.265 26 E HA -0.008 4.342 4.350 0.000 0.000 0.262 26 E C 0.368 176.949 176.600 -0.030 0.000 1.480 26 E CA -0.136 56.249 56.400 -0.025 0.000 1.548 26 E CB 0.142 29.827 29.700 -0.025 0.000 1.330 26 E HN 0.563 nan 8.360 nan 0.000 0.431 27 V N 1.467 121.367 119.914 -0.022 0.000 2.529 27 V HA -0.032 4.088 4.120 0.000 0.000 0.292 27 V C 0.431 176.491 176.094 -0.057 0.000 1.028 27 V CA -0.603 61.689 62.300 -0.012 0.000 1.074 27 V CB 0.684 32.516 31.823 0.014 0.000 0.958 27 V HN 0.177 nan 8.190 nan 0.000 0.481 28 K N 5.649 126.003 120.400 -0.076 0.000 2.255 28 K HA 0.033 4.353 4.320 0.000 0.000 0.269 28 K C 0.008 176.532 176.600 -0.126 0.000 1.158 28 K CA 0.371 56.512 56.287 -0.244 0.000 1.155 28 K CB 0.237 32.493 32.500 -0.407 0.000 0.889 28 K HN 0.680 nan 8.250 nan 0.000 0.440 29 V N 5.094 124.914 119.914 -0.157 0.000 2.248 29 V HA -0.017 4.103 4.120 0.000 0.000 0.309 29 V C 0.161 176.231 176.094 -0.040 0.000 1.722 29 V CA -0.770 61.484 62.300 -0.077 0.000 1.693 29 V CB -1.287 30.437 31.823 -0.165 0.000 1.470 29 V HN 0.559 nan 8.190 nan 0.000 0.518 30 W N 1.127 122.393 121.300 -0.056 0.000 2.561 30 W HA 0.153 4.813 4.660 0.000 0.000 0.343 30 W C 0.150 176.651 176.519 -0.030 0.000 1.190 30 W CA 0.295 57.630 57.345 -0.016 0.000 1.232 30 W CB -0.200 29.228 29.460 -0.054 0.000 1.195 30 W HN 0.135 nan 8.180 nan 0.000 0.571 31 V N 5.885 125.906 119.914 0.179 0.000 2.409 31 V HA 0.011 4.131 4.120 0.000 0.000 0.290 31 V C 0.836 177.047 176.094 0.196 0.000 1.017 31 V CA -0.792 61.582 62.300 0.122 0.000 0.841 31 V CB 1.345 33.172 31.823 0.008 0.000 1.003 31 V HN 0.535 nan 8.190 nan 0.000 0.426 32 V N 3.043 123.075 119.914 0.196 0.000 2.409 32 V HA -0.357 3.763 4.120 0.000 0.000 0.261 32 V C 1.857 178.055 176.094 0.173 0.000 1.099 32 V CA 2.817 65.247 62.300 0.216 0.000 1.100 32 V CB -0.911 30.996 31.823 0.140 0.000 0.677 32 V HN 1.203 nan 8.190 nan 0.000 0.460 33 E N -1.645 118.641 120.200 0.143 0.000 3.948 33 E HA -0.349 4.001 4.350 0.000 0.000 0.200 33 E C 1.126 177.787 176.600 0.101 0.000 1.198 33 E CA 1.876 58.358 56.400 0.137 0.000 2.232 33 E CB -1.621 28.160 29.700 0.134 0.000 1.824 33 E HN 0.864 nan 8.360 nan 0.000 0.346 34 G N 0.238 109.090 108.800 0.087 0.000 1.849 34 G HA2 0.216 4.176 3.960 0.000 0.000 0.066 34 G HA3 0.216 4.176 3.960 0.000 0.000 0.066 34 G C 0.076 175.003 174.900 0.046 0.000 0.986 34 G CA 0.821 45.958 45.100 0.061 0.000 1.081 34 G HN 1.439 nan 8.290 nan 0.000 0.306 35 S N -0.179 115.542 115.700 0.035 0.000 3.223 35 S HA -0.034 4.436 4.470 0.000 0.000 0.856 35 S C 0.062 174.673 174.600 0.018 0.000 1.079 35 S CA 1.577 59.790 58.200 0.022 0.000 1.166 35 S CB -0.525 62.684 63.200 0.015 0.000 0.818 35 S HN 0.857 nan 8.310 nan 0.000 0.256 36 K N 1.699 122.106 120.400 0.012 0.000 2.400 36 K HA 0.577 4.897 4.320 0.000 0.000 0.249 36 K C 0.764 177.368 176.600 0.007 0.000 1.069 36 K CA -0.575 55.718 56.287 0.010 0.000 0.965 36 K CB 0.263 32.767 32.500 0.008 0.000 1.365 36 K HN 0.630 nan 8.250 nan 0.000 0.539 37 K N -0.782 119.621 120.400 0.006 0.000 7.952 37 K HA -0.269 4.051 4.320 0.000 0.000 0.482 37 K C 0.755 177.358 176.600 0.005 0.000 0.374 37 K CA 1.974 58.264 56.287 0.004 0.000 1.938 37 K CB -0.908 31.594 32.500 0.002 0.000 0.742 37 K HN 0.672 nan 8.250 nan 0.000 0.896 38 R N -1.148 119.355 120.500 0.006 0.000 4.260 38 R HA 0.572 4.912 4.340 0.000 0.000 0.253 38 R C -1.215 175.090 176.300 0.008 0.000 0.912 38 R CA -0.038 56.067 56.100 0.008 0.000 0.692 38 R CB -0.329 29.975 30.300 0.007 0.000 1.939 38 R HN 0.149 nan 8.270 nan 0.000 0.387 39 L N 1.151 122.379 121.223 0.008 0.000 0.722 39 L HA -0.249 4.091 4.340 0.000 0.000 0.359 39 L C 0.636 177.517 176.870 0.018 0.000 1.004 39 L CA 1.202 56.046 54.840 0.006 0.000 1.220 39 L CB -0.276 41.778 42.059 -0.010 0.000 0.106 39 L HN 0.788 nan 8.230 nan 0.000 0.138 40 Q N 2.836 122.654 119.800 0.031 0.000 2.324 40 Q HA 0.508 4.848 4.340 0.000 0.000 0.207 40 Q C 1.208 177.254 176.000 0.077 0.000 0.928 40 Q CA 0.427 56.269 55.803 0.065 0.000 0.890 40 Q CB 0.317 29.110 28.738 0.093 0.000 1.001 40 Q HN 1.014 nan 8.270 nan 0.000 0.517 41 A N 1.512 124.336 122.820 0.007 0.000 6.458 41 A HA -0.162 4.158 4.320 0.000 0.000 0.279 41 A C -0.350 177.237 177.584 0.006 0.000 2.024 41 A CA 1.209 53.162 52.037 -0.140 0.000 0.770 41 A CB -1.351 17.591 19.000 -0.097 0.000 1.107 41 A HN 0.812 nan 8.150 nan 0.000 0.396 42 F N -3.612 116.404 119.950 0.111 0.000 3.818 42 F HA 0.545 5.072 4.527 0.000 0.000 0.399 42 F C -0.939 174.955 175.800 0.156 0.000 0.970 42 F CA -0.461 57.627 58.000 0.146 0.000 1.634 42 F CB -0.279 38.836 39.000 0.191 0.000 2.295 42 F HN 0.551 nan 8.300 nan 0.000 0.852 43 E N 1.729 122.031 120.200 0.170 0.000 2.231 43 E HA 0.705 5.055 4.350 0.000 0.000 0.277 43 E C 0.100 176.683 176.600 -0.028 0.000 0.999 43 E CA -0.479 55.945 56.400 0.040 0.000 0.827 43 E CB 2.392 32.086 29.700 -0.009 0.000 1.101 43 E HN 0.860 nan 8.360 nan 0.000 0.393 44 G N 0.694 109.376 108.800 -0.197 0.000 2.537 44 G HA2 0.509 4.469 3.960 0.000 0.000 0.323 44 G HA3 0.509 4.469 3.960 0.000 0.000 0.323 44 G C -0.795 173.947 174.900 -0.263 0.000 1.207 44 G CA -0.403 44.526 45.100 -0.285 0.000 0.976 44 G HN 0.306 nan 8.290 nan 0.000 0.487 45 V N -0.201 119.536 119.914 -0.295 0.000 2.612 45 V HA 0.500 4.620 4.120 0.000 0.000 0.301 45 V C -0.069 175.922 176.094 -0.172 0.000 1.046 45 V CA -0.516 61.665 62.300 -0.198 0.000 0.946 45 V CB 1.849 33.550 31.823 -0.204 0.000 1.003 45 V HN 0.508 nan 8.190 nan 0.000 0.459 46 V N 5.184 125.031 119.914 -0.111 0.000 2.483 46 V HA 0.508 4.628 4.120 0.000 0.000 0.295 46 V C 0.032 176.094 176.094 -0.054 0.000 1.035 46 V CA -0.506 61.739 62.300 -0.092 0.000 0.896 46 V CB 1.644 33.417 31.823 -0.083 0.000 0.986 46 V HN 0.574 nan 8.190 nan 0.000 0.447 47 I N 2.266 122.809 120.570 -0.046 0.000 2.664 47 I HA 0.642 4.812 4.170 0.000 0.000 0.308 47 I C 0.862 176.966 176.117 -0.021 0.000 0.984 47 I CA -0.284 60.998 61.300 -0.030 0.000 1.213 47 I CB 1.826 39.809 38.000 -0.029 0.000 1.379 47 I HN 0.771 nan 8.210 nan 0.000 0.501 48 A N 4.696 127.506 122.820 -0.016 0.000 1.949 48 A HA 0.662 4.982 4.320 0.000 0.000 0.200 48 A C 0.307 177.872 177.584 -0.032 0.000 2.254 48 A CA -0.065 51.959 52.037 -0.021 0.000 1.206 48 A CB 0.761 19.753 19.000 -0.013 0.000 1.110 48 A HN 0.610 nan 8.150 nan 0.000 0.628 49 I N -0.973 119.581 120.570 -0.026 0.000 6.132 49 I HA -0.046 4.124 4.170 0.000 0.000 0.312 49 I C -1.921 174.166 176.117 -0.050 0.000 1.922 49 I CA -0.232 61.050 61.300 -0.031 0.000 1.841 49 I CB 0.224 38.205 38.000 -0.032 0.000 3.422 49 I HN 0.598 nan 8.210 nan 0.000 0.375 50 R N 4.254 124.731 120.500 -0.039 0.000 2.585 50 R HA 0.341 4.681 4.340 0.000 0.000 0.288 50 R C -0.454 175.775 176.300 -0.119 0.000 1.194 50 R CA -0.715 55.339 56.100 -0.077 0.000 1.006 50 R CB 1.354 31.631 30.300 -0.039 0.000 1.229 50 R HN 0.734 nan 8.270 nan 0.000 0.412 51 N N 0.913 119.485 118.700 -0.214 0.000 2.982 51 N HA 0.513 5.253 4.740 0.000 0.000 0.319 51 N C -0.896 174.411 175.510 -0.339 0.000 1.372 51 N CA -0.863 52.068 53.050 -0.199 0.000 0.735 51 N CB 0.736 39.157 38.487 -0.109 0.000 1.158 51 N HN 0.395 nan 8.380 nan 0.000 0.505 52 R N -1.098 119.303 120.500 -0.164 0.000 2.943 52 R HA 0.237 4.577 4.340 0.000 0.000 0.276 52 R C -1.276 175.095 176.300 0.118 0.000 1.076 52 R CA -0.493 55.629 56.100 0.038 0.000 0.899 52 R CB -0.185 30.227 30.300 0.186 0.000 1.424 52 R HN 0.728 nan 8.270 nan 0.000 0.344 53 G N 4.269 113.100 108.800 0.052 0.000 2.852 53 G HA2 0.330 4.290 3.960 0.000 0.000 0.280 53 G HA3 0.330 4.290 3.960 0.000 0.000 0.280 53 G C -0.513 174.620 174.900 0.387 0.000 0.731 53 G CA -0.003 45.125 45.100 0.047 0.000 2.037 53 G HN 0.419 nan 8.290 nan 0.000 0.560 54 L N 2.352 123.939 121.223 0.608 0.000 2.464 54 L HA 0.438 4.778 4.340 0.000 0.000 0.266 54 L C -0.698 175.932 176.870 -0.400 0.000 0.965 54 L CA -1.037 53.868 54.840 0.109 0.000 0.833 54 L CB 1.701 43.772 42.059 0.020 0.000 1.296 54 L HN 0.586 nan 8.230 nan 0.000 0.405 55 H N 1.035 119.721 119.070 -0.640 0.000 4.198 55 H HA -0.178 4.378 4.556 0.000 0.000 0.264 55 H C 0.617 175.019 175.328 -1.543 0.000 0.612 55 H CA 0.671 56.248 56.048 -0.784 0.000 0.737 55 H CB -0.222 29.314 29.762 -0.376 0.000 1.170 55 H HN 0.720 nan 8.280 nan 0.000 0.303 56 S N 1.044 116.237 115.700 -0.845 0.000 2.507 56 S HA 0.099 4.569 4.470 0.000 0.000 0.235 56 S C 1.356 175.847 174.600 -0.182 0.000 0.988 56 S CA 0.619 58.515 58.200 -0.506 0.000 0.944 56 S CB 0.004 63.140 63.200 -0.108 0.000 0.762 56 S HN 0.687 nan 8.310 nan 0.000 0.526 57 A N 0.783 123.494 122.820 -0.181 0.000 3.048 57 A HA 0.346 4.666 4.320 0.000 0.000 0.264 57 A C 0.119 177.674 177.584 -0.048 0.000 1.796 57 A CA -0.314 51.692 52.037 -0.052 0.000 1.445 57 A CB -1.103 17.864 19.000 -0.054 0.000 1.074 57 A HN 0.441 nan 8.150 nan 0.000 0.621 58 F N 0.666 120.648 119.950 0.054 0.000 2.716 58 F HA 0.021 4.548 4.527 0.000 0.000 0.301 58 F C 1.319 177.117 175.800 -0.004 0.000 1.210 58 F CA 0.244 58.260 58.000 0.026 0.000 1.422 58 F CB -0.735 38.260 39.000 -0.009 0.000 1.073 58 F HN 0.281 nan 8.300 nan 0.000 0.525 59 T N 1.708 116.328 114.554 0.109 0.000 2.542 59 T HA 0.208 4.558 4.350 0.000 0.000 0.246 59 T C 0.443 175.086 174.700 -0.096 0.000 1.052 59 T CA 0.633 62.666 62.100 -0.111 0.000 1.251 59 T CB -0.533 68.096 68.868 -0.398 0.000 1.031 59 T HN 0.242 nan 8.240 nan 0.000 0.498 60 V N 0.850 120.738 119.914 -0.043 0.000 3.277 60 V HA 0.688 4.808 4.120 0.000 0.000 0.313 60 V C -0.410 175.685 176.094 0.000 0.000 1.574 60 V CA -1.688 60.602 62.300 -0.016 0.000 0.966 60 V CB 1.194 33.033 31.823 0.027 0.000 1.027 60 V HN 0.658 nan 8.190 nan 0.000 0.484 61 R N 0.646 121.140 120.500 -0.009 0.000 1.884 61 R HA -0.077 4.263 4.340 0.000 0.000 0.377 61 R C -0.684 175.631 176.300 0.025 0.000 1.211 61 R CA 0.294 56.395 56.100 0.002 0.000 1.026 61 R CB -0.713 29.596 30.300 0.015 0.000 3.052 61 R HN 0.760 nan 8.270 nan 0.000 0.489 62 K N 3.530 123.938 120.400 0.013 0.000 2.118 62 K HA 0.523 4.843 4.320 0.000 0.000 0.264 62 K C 0.423 177.045 176.600 0.037 0.000 1.000 62 K CA -0.286 56.023 56.287 0.037 0.000 0.929 62 K CB 0.992 33.509 32.500 0.028 0.000 1.021 62 K HN 0.336 nan 8.250 nan 0.000 0.463 63 I N 0.389 120.996 120.570 0.062 0.000 2.607 63 I HA 0.157 4.327 4.170 0.000 0.000 0.290 63 I C -0.610 175.541 176.117 0.056 0.000 1.129 63 I CA -0.602 60.727 61.300 0.049 0.000 1.042 63 I CB 2.255 40.287 38.000 0.054 0.000 1.242 63 I HN 0.305 nan 8.210 nan 0.000 0.421 64 S N 4.276 119.994 115.700 0.031 0.000 2.519 64 S HA 0.499 4.969 4.470 0.000 0.000 0.309 64 S C -0.679 173.933 174.600 0.021 0.000 1.100 64 S CA -0.667 57.550 58.200 0.029 0.000 1.059 64 S CB 1.161 64.372 63.200 0.018 0.000 1.008 64 S HN 0.479 nan 8.310 nan 0.000 0.478 65 N N 1.168 119.885 118.700 0.027 0.000 2.372 65 N HA 0.401 5.141 4.740 0.000 0.000 0.291 65 N C 0.761 176.278 175.510 0.012 0.000 1.024 65 N CA -0.292 52.769 53.050 0.018 0.000 0.873 65 N CB 1.841 40.345 38.487 0.029 0.000 1.206 65 N HN 0.747 nan 8.380 nan 0.000 0.486 66 G N 0.684 109.487 108.800 0.004 0.000 2.838 66 G HA2 -0.064 3.896 3.960 0.000 0.000 0.210 66 G HA3 -0.064 3.896 3.960 0.000 0.000 0.210 66 G C 0.230 175.131 174.900 0.001 0.000 1.153 66 G CA -0.027 45.074 45.100 0.002 0.000 0.778 66 G HN 0.675 nan 8.290 nan 0.000 0.539 67 E N 0.340 120.540 120.200 0.001 0.000 2.338 67 E HA 0.464 4.814 4.350 0.000 0.000 0.272 67 E C 1.105 177.706 176.600 0.002 0.000 1.029 67 E CA -0.200 56.199 56.400 -0.001 0.000 0.872 67 E CB 1.172 30.869 29.700 -0.006 0.000 1.015 67 E HN 0.214 nan 8.360 nan 0.000 0.417 68 G N 2.148 110.948 108.800 0.000 0.000 4.163 68 G HA2 -0.359 3.602 3.960 0.000 0.000 0.300 68 G HA3 -0.359 3.602 3.960 0.000 0.000 0.300 68 G C 0.585 175.486 174.900 0.001 0.000 1.488 68 G CA 0.422 45.523 45.100 0.001 0.000 1.052 68 G HN 0.627 nan 8.290 nan 0.000 0.687 69 V N -0.297 119.618 119.914 0.003 0.000 4.178 69 V HA 0.542 4.662 4.120 0.000 0.000 0.173 69 V C 0.346 176.442 176.094 0.004 0.000 1.265 69 V CA 1.349 63.651 62.300 0.002 0.000 1.269 69 V CB 1.323 33.147 31.823 0.001 0.000 1.466 69 V HN 0.739 nan 8.190 nan 0.000 0.573 70 E N 0.473 120.677 120.200 0.006 0.000 2.642 70 E HA 0.572 4.922 4.350 0.000 0.000 0.284 70 E C -0.037 176.570 176.600 0.012 0.000 1.039 70 E CA -0.131 56.274 56.400 0.008 0.000 0.777 70 E CB 0.647 30.350 29.700 0.006 0.000 1.473 70 E HN 0.366 nan 8.360 nan 0.000 0.388 71 R N -0.124 120.388 120.500 0.019 0.000 4.137 71 R HA -0.129 4.211 4.340 0.000 0.000 0.156 71 R C -0.745 175.584 176.300 0.048 0.000 0.243 71 R CA 0.751 56.868 56.100 0.029 0.000 0.673 71 R CB -1.470 28.844 30.300 0.022 0.000 1.033 71 R HN 0.334 nan 8.270 nan 0.000 0.542 72 V N 0.304 120.246 119.914 0.045 0.000 2.406 72 V HA 0.573 4.693 4.120 0.000 0.000 0.272 72 V C -0.048 176.103 176.094 0.096 0.000 1.043 72 V CA -0.255 62.089 62.300 0.073 0.000 0.915 72 V CB 0.793 32.647 31.823 0.051 0.000 0.988 72 V HN 0.440 nan 8.190 nan 0.000 0.466 73 F N 3.609 123.567 119.950 0.014 0.000 2.404 73 F HA 0.523 5.050 4.527 0.000 0.000 0.345 73 F C 0.699 176.521 175.800 0.037 0.000 1.110 73 F CA -0.121 57.894 58.000 0.025 0.000 1.130 73 F CB 1.507 40.519 39.000 0.020 0.000 1.129 73 F HN 0.466 nan 8.300 nan 0.000 0.500 74 Q N 5.044 124.989 119.800 0.241 0.000 2.788 74 Q HA 0.178 4.518 4.340 0.000 0.000 0.278 74 Q C 0.041 176.267 176.000 0.376 0.000 1.126 74 Q CA -0.343 55.607 55.803 0.245 0.000 1.017 74 Q CB 0.495 29.298 28.738 0.107 0.000 1.219 74 Q HN 0.797 nan 8.270 nan 0.000 0.503 75 T N -1.972 112.885 114.554 0.506 0.000 2.652 75 T HA 0.246 4.596 4.350 0.000 0.000 0.319 75 T C 0.761 175.725 174.700 0.439 0.000 1.029 75 T CA 0.049 62.448 62.100 0.499 0.000 0.990 75 T CB 1.223 70.234 68.868 0.239 0.000 1.098 75 T HN 0.496 nan 8.240 nan 0.000 0.520 76 H N -1.159 117.978 119.070 0.112 0.000 5.214 76 H HA 0.403 4.959 4.556 0.000 0.000 0.090 76 H C 0.766 176.141 175.328 0.078 0.000 1.307 76 H CA -0.286 55.819 56.048 0.094 0.000 0.450 76 H CB 0.742 30.558 29.762 0.090 0.000 1.651 76 H HN 0.591 nan 8.280 nan 0.000 0.136 77 S N -1.154 114.691 115.700 0.243 0.000 1.766 77 S HA 0.102 4.572 4.470 0.000 0.000 0.211 77 S C -2.481 172.186 174.600 0.111 0.000 0.790 77 S CA -0.203 58.078 58.200 0.136 0.000 1.562 77 S CB 0.307 63.585 63.200 0.130 0.000 1.003 77 S HN 0.210 nan 8.310 nan 0.000 0.425 78 P HA 0.810 nan 4.420 nan 0.000 0.288 78 P C -0.569 176.761 177.300 0.051 0.000 1.300 78 P CA -0.706 62.443 63.100 0.082 0.000 0.910 78 P CB 1.889 33.640 31.700 0.085 0.000 1.256 79 V N -0.255 119.677 119.914 0.029 0.000 3.315 79 V HA -0.183 3.937 4.120 0.000 0.000 0.477 79 V C 0.698 176.801 176.094 0.017 0.000 0.683 79 V CA 0.113 62.419 62.300 0.009 0.000 2.018 79 V CB -0.587 31.220 31.823 -0.027 0.000 2.471 79 V HN 0.407 nan 8.190 nan 0.000 0.500 80 V N 2.810 122.733 119.914 0.016 0.000 3.442 80 V HA 0.107 4.227 4.120 0.000 0.000 0.278 80 V C 0.291 176.408 176.094 0.039 0.000 1.215 80 V CA 1.720 64.036 62.300 0.026 0.000 1.227 80 V CB -1.057 30.784 31.823 0.030 0.000 0.987 80 V HN 0.665 nan 8.190 nan 0.000 0.468 81 D N 0.267 120.689 120.400 0.037 0.000 2.472 81 D HA 0.340 4.980 4.640 0.000 0.000 0.234 81 D C 0.578 176.902 176.300 0.041 0.000 1.088 81 D CA 0.339 54.368 54.000 0.049 0.000 0.882 81 D CB 1.776 42.609 40.800 0.056 0.000 1.037 81 D HN 0.528 nan 8.370 nan 0.000 0.520 82 S N 1.595 117.318 115.700 0.038 0.000 3.464 82 S HA 0.341 4.811 4.470 0.000 0.000 0.176 82 S C 0.881 175.497 174.600 0.027 0.000 0.824 82 S CA -0.468 57.745 58.200 0.021 0.000 1.290 82 S CB -0.242 62.955 63.200 -0.005 0.000 0.644 82 S HN 0.339 nan 8.310 nan 0.000 0.659 83 I N 2.650 123.227 120.570 0.011 0.000 2.845 83 I HA 0.016 4.186 4.170 0.000 0.000 0.296 83 I C 0.803 176.981 176.117 0.101 0.000 1.216 83 I CA 0.819 62.131 61.300 0.020 0.000 1.438 83 I CB 0.686 38.646 38.000 -0.067 0.000 1.342 83 I HN 0.866 nan 8.210 nan 0.000 0.577 84 S N 2.071 117.824 115.700 0.089 0.000 2.631 84 S HA 0.015 4.485 4.470 0.000 0.000 0.248 84 S C 1.010 175.656 174.600 0.077 0.000 0.949 84 S CA -0.015 58.241 58.200 0.093 0.000 1.470 84 S CB -0.307 62.916 63.200 0.038 0.000 1.248 84 S HN 0.358 nan 8.310 nan 0.000 0.662 85 V N 2.177 122.130 119.914 0.064 0.000 2.258 85 V HA -0.304 3.816 4.120 0.000 0.000 0.259 85 V C 1.557 177.687 176.094 0.059 0.000 1.076 85 V CA 2.433 64.766 62.300 0.054 0.000 1.084 85 V CB -0.985 30.864 31.823 0.043 0.000 0.706 85 V HN 0.662 nan 8.190 nan 0.000 0.461 86 K N 1.050 121.497 120.400 0.079 0.000 2.319 86 K HA -0.010 4.310 4.320 0.000 0.000 0.277 86 K C 0.084 176.713 176.600 0.049 0.000 1.111 86 K CA 0.064 56.393 56.287 0.069 0.000 1.093 86 K CB -0.018 32.540 32.500 0.096 0.000 0.910 86 K HN 0.369 nan 8.250 nan 0.000 0.452 87 R N 3.612 124.137 120.500 0.041 0.000 2.630 87 R HA -0.028 4.312 4.340 0.000 0.000 0.286 87 R C 1.033 177.349 176.300 0.027 0.000 1.391 87 R CA 0.127 56.246 56.100 0.033 0.000 1.027 87 R CB -0.060 30.260 30.300 0.034 0.000 1.099 87 R HN 0.413 nan 8.270 nan 0.000 0.525 88 R N 0.869 121.382 120.500 0.022 0.000 2.112 88 R HA 0.057 4.397 4.340 0.000 0.000 0.216 88 R C 0.676 176.980 176.300 0.008 0.000 1.080 88 R CA 0.978 57.088 56.100 0.017 0.000 0.996 88 R CB 0.510 30.819 30.300 0.014 0.000 0.902 88 R HN 0.567 nan 8.270 nan 0.000 0.449 89 G N 0.157 108.958 108.800 0.002 0.000 2.487 89 G HA2 0.566 4.526 3.960 0.000 0.000 0.314 89 G HA3 0.566 4.526 3.960 0.000 0.000 0.314 89 G C -0.637 174.260 174.900 -0.006 0.000 1.267 89 G CA -0.364 44.733 45.100 -0.005 0.000 0.937 89 G HN 0.249 nan 8.290 nan 0.000 0.481 90 A N 1.815 124.632 122.820 -0.005 0.000 2.267 90 A HA 0.685 5.005 4.320 0.000 0.000 0.271 90 A C 0.896 178.471 177.584 -0.015 0.000 1.131 90 A CA -0.326 51.709 52.037 -0.004 0.000 0.818 90 A CB 0.207 19.208 19.000 0.000 0.000 1.118 90 A HN 1.095 nan 8.150 nan 0.000 0.501 91 V N -0.959 118.947 119.914 -0.013 0.000 3.432 91 V HA 0.351 4.471 4.120 0.000 0.000 0.304 91 V C 1.134 177.206 176.094 -0.036 0.000 1.107 91 V CA 1.226 63.509 62.300 -0.028 0.000 1.153 91 V CB 0.485 32.302 31.823 -0.010 0.000 1.072 91 V HN 1.075 nan 8.190 nan 0.000 0.485 92 R N -0.421 120.047 120.500 -0.054 0.000 2.346 92 R HA 0.120 4.460 4.340 0.000 0.000 0.145 92 R C -0.214 176.049 176.300 -0.061 0.000 0.557 92 R CA -0.113 55.959 56.100 -0.047 0.000 0.789 92 R CB -0.313 29.962 30.300 -0.042 0.000 1.270 92 R HN 0.725 nan 8.270 nan 0.000 0.505 93 K N 0.149 120.493 120.400 -0.092 0.000 2.379 93 K HA 0.459 4.779 4.320 0.000 0.000 0.284 93 K C 0.445 177.015 176.600 -0.050 0.000 1.044 93 K CA 0.522 56.742 56.287 -0.112 0.000 0.974 93 K CB 1.483 33.853 32.500 -0.217 0.000 0.962 93 K HN 0.258 nan 8.250 nan 0.000 0.474 94 A N 3.439 126.239 122.820 -0.033 0.000 1.995 94 A HA 0.018 4.338 4.320 0.000 0.000 0.200 94 A C 1.810 179.399 177.584 0.009 0.000 1.566 94 A CA 0.168 52.202 52.037 -0.006 0.000 0.895 94 A CB -0.065 18.933 19.000 -0.005 0.000 1.046 94 A HN 0.693 nan 8.150 nan 0.000 0.523 95 K N -0.669 119.735 120.400 0.007 0.000 2.486 95 K HA 0.276 4.596 4.320 0.000 0.000 0.194 95 K C 0.000 176.629 176.600 0.047 0.000 1.033 95 K CA 0.085 56.389 56.287 0.028 0.000 1.004 95 K CB -0.464 32.051 32.500 0.026 0.000 0.798 95 K HN 0.279 nan 8.250 nan 0.000 0.495 96 L N -0.429 120.796 121.223 0.003 0.000 0.608 96 L HA -0.327 4.013 4.340 0.000 0.000 0.356 96 L C -0.628 176.268 176.870 0.044 0.000 1.037 96 L CA 0.890 55.720 54.840 -0.015 0.000 1.223 96 L CB -0.723 41.415 42.059 0.131 0.000 0.050 96 L HN 0.238 nan 8.230 nan 0.000 0.097 97 Y N 0.823 121.141 120.300 0.030 0.000 3.214 97 Y HA 0.039 4.589 4.550 0.000 0.000 0.351 97 Y C 0.301 176.257 175.900 0.093 0.000 1.262 97 Y CA 1.226 59.303 58.100 -0.039 0.000 1.541 97 Y CB -0.452 37.936 38.460 -0.120 0.000 1.211 97 Y HN 0.374 nan 8.280 nan 0.000 0.637 98 Y N 0.322 120.706 120.300 0.140 0.000 2.666 98 Y HA -0.107 4.443 4.550 0.000 0.000 0.047 98 Y C -0.147 175.776 175.900 0.038 0.000 1.851 98 Y CA 0.368 58.514 58.100 0.076 0.000 1.295 98 Y CB -1.093 37.412 38.460 0.074 0.000 1.947 98 Y HN 0.659 nan 8.280 nan 0.000 0.279 99 L N 3.402 124.703 121.223 0.130 0.000 2.416 99 L HA 0.427 4.767 4.340 0.000 0.000 0.274 99 L C -0.624 176.269 176.870 0.039 0.000 1.435 99 L CA -0.234 54.640 54.840 0.057 0.000 0.668 99 L CB 0.391 42.446 42.059 -0.006 0.000 0.928 99 L HN 0.454 nan 8.230 nan 0.000 0.519 100 R N 1.658 122.192 120.500 0.056 0.000 2.296 100 R HA 0.481 4.821 4.340 0.000 0.000 0.323 100 R C -0.424 175.891 176.300 0.025 0.000 1.067 100 R CA 0.334 56.457 56.100 0.039 0.000 0.946 100 R CB 0.528 30.856 30.300 0.047 0.000 0.991 100 R HN 0.377 nan 8.270 nan 0.000 0.448 101 E N 2.802 123.012 120.200 0.016 0.000 2.850 101 E HA 0.058 4.408 4.350 0.000 0.000 0.368 101 E C -1.024 175.579 176.600 0.006 0.000 1.116 101 E CA -0.296 56.109 56.400 0.009 0.000 0.787 101 E CB 0.788 30.490 29.700 0.003 0.000 1.561 101 E HN 0.375 nan 8.360 nan 0.000 0.381 102 R N 1.314 121.819 120.500 0.009 0.000 3.436 102 R HA 0.259 4.599 4.340 0.000 0.000 0.247 102 R C -0.570 175.734 176.300 0.005 0.000 1.434 102 R CA -0.145 55.959 56.100 0.008 0.000 1.543 102 R CB 0.511 30.818 30.300 0.011 0.000 1.289 102 R HN 0.009 nan 8.270 nan 0.000 0.664 103 T N 0.277 114.833 114.554 0.003 0.000 3.305 103 T HA 0.184 4.534 4.350 0.000 0.000 0.348 103 T C 0.385 175.086 174.700 0.000 0.000 1.394 103 T CA -0.692 61.409 62.100 0.002 0.000 1.549 103 T CB 1.425 70.294 68.868 0.001 0.000 0.962 103 T HN 0.536 nan 8.240 nan 0.000 0.609 104 G N 2.900 111.700 108.800 0.000 0.000 2.354 104 G HA2 0.539 4.499 3.960 0.000 0.000 0.266 104 G HA3 0.539 4.499 3.960 0.000 0.000 0.266 104 G C 0.072 174.971 174.900 -0.001 0.000 1.242 104 G CA -0.108 44.991 45.100 -0.001 0.000 0.923 104 G HN 0.757 nan 8.290 nan 0.000 0.476 105 K N -0.020 120.379 120.400 -0.002 0.000 4.387 105 K HA 0.388 4.708 4.320 0.000 0.000 0.603 105 K C 0.986 177.584 176.600 -0.003 0.000 0.839 105 K CA -0.201 56.085 56.287 -0.002 0.000 0.864 105 K CB -0.324 32.175 32.500 -0.002 0.000 1.692 105 K HN 0.482 nan 8.250 nan 0.000 0.774 106 A N 0.396 123.215 122.820 -0.003 0.000 2.239 106 A HA 0.321 4.641 4.320 0.000 0.000 0.209 106 A C 1.205 178.787 177.584 -0.004 0.000 1.171 106 A CA 0.956 52.991 52.037 -0.003 0.000 0.768 106 A CB -0.859 18.140 19.000 -0.003 0.000 0.790 106 A HN 0.605 nan 8.150 nan 0.000 0.478 107 A N 1.047 123.865 122.820 -0.004 0.000 3.048 107 A HA 0.401 4.721 4.320 0.000 0.000 0.264 107 A C 0.512 178.091 177.584 -0.007 0.000 1.796 107 A CA -0.546 51.488 52.037 -0.005 0.000 1.445 107 A CB -0.689 18.308 19.000 -0.004 0.000 1.074 107 A HN 0.538 nan 8.150 nan 0.000 0.621 108 R N 0.447 120.943 120.500 -0.008 0.000 2.811 108 R HA 0.088 4.428 4.340 0.000 0.000 0.265 108 R C 1.121 177.413 176.300 -0.013 0.000 1.026 108 R CA -0.273 55.821 56.100 -0.010 0.000 1.142 108 R CB 0.241 30.535 30.300 -0.009 0.000 1.027 108 R HN 0.460 nan 8.270 nan 0.000 0.465 109 I N 0.518 121.078 120.570 -0.016 0.000 2.756 109 I HA -0.119 4.051 4.170 0.000 0.000 0.262 109 I C 0.012 176.114 176.117 -0.025 0.000 1.225 109 I CA 0.894 62.181 61.300 -0.023 0.000 1.472 109 I CB -1.263 36.721 38.000 -0.026 0.000 1.094 109 I HN 0.597 nan 8.210 nan 0.000 0.454 110 K N 2.403 122.792 120.400 -0.019 0.000 7.188 110 K HA -0.149 4.171 4.320 0.000 0.000 0.734 110 K C -0.192 176.395 176.600 -0.022 0.000 2.514 110 K CA 0.669 56.945 56.287 -0.018 0.000 1.818 110 K CB -0.304 32.185 32.500 -0.018 0.000 2.025 110 K HN 0.453 nan 8.250 nan 0.000 0.292 111 E N 2.328 122.517 120.200 -0.017 0.000 2.299 111 E HA 0.477 4.827 4.350 0.000 0.000 0.265 111 E C -0.578 176.014 176.600 -0.014 0.000 0.911 111 E CA -1.064 55.326 56.400 -0.017 0.000 0.789 111 E CB 1.522 31.214 29.700 -0.014 0.000 1.246 111 E HN 0.375 nan 8.360 nan 0.000 0.427 112 R N 1.089 121.581 120.500 -0.013 0.000 1.449 112 R HA -0.128 4.212 4.340 0.000 0.000 0.409 112 R C -1.387 174.908 176.300 -0.007 0.000 1.293 112 R CA 0.110 56.205 56.100 -0.008 0.000 1.031 112 R CB -0.959 29.338 30.300 -0.005 0.000 3.144 112 R HN 0.462 nan 8.270 nan 0.000 0.495 113 L N 3.651 124.871 121.223 -0.005 0.000 2.528 113 L HA 0.513 4.853 4.340 0.000 0.000 0.267 113 L C -1.150 175.721 176.870 0.002 0.000 0.961 113 L CA -0.373 54.465 54.840 -0.002 0.000 0.866 113 L CB 1.984 44.041 42.059 -0.004 0.000 1.248 113 L HN 0.766 nan 8.230 nan 0.000 0.404 114 N N 0.000 118.701 118.700 0.002 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 0.004 0.000 0.885 114 N CB 0.000 38.489 38.487 0.003 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667