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 3orb_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 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.204 58.200 0.006 0.000 1.107 1 S CB 0.000 63.205 63.200 0.009 0.000 0.593 2 N N 0.320 119.018 118.700 -0.003 0.000 2.149 2 N HA 0.170 4.910 4.740 0.000 0.000 0.311 2 N C 0.609 176.114 175.510 -0.007 0.000 1.063 2 N CA 0.128 53.174 53.050 -0.006 0.000 0.690 2 N CB -0.184 38.301 38.487 -0.004 0.000 1.958 2 N HN 0.232 nan 8.380 nan 0.000 0.766 3 I N 1.523 122.090 120.570 -0.004 0.000 2.703 3 I HA 0.239 4.409 4.170 0.000 0.000 0.259 3 I C 0.958 177.071 176.117 -0.006 0.000 1.151 3 I CA 0.413 61.710 61.300 -0.005 0.000 1.470 3 I CB -0.378 37.621 38.000 -0.001 0.000 1.112 3 I HN 0.102 nan 8.210 nan 0.000 0.437 4 I N 0.503 121.070 120.570 -0.004 0.000 2.556 4 I HA -0.120 4.050 4.170 0.000 0.000 0.177 4 I C 1.906 178.010 176.117 -0.021 0.000 1.387 4 I CA 0.071 61.366 61.300 -0.009 0.000 0.595 4 I CB -0.156 37.844 38.000 0.001 0.000 1.857 4 I HN 0.041 nan 8.210 nan 0.000 1.071 5 K N 0.166 120.544 120.400 -0.036 0.000 11.179 5 K HA -0.372 3.948 4.320 0.000 0.000 0.530 5 K C 1.629 178.201 176.600 -0.047 0.000 0.396 5 K CA 2.462 58.720 56.287 -0.047 0.000 1.922 5 K CB -1.382 31.099 32.500 -0.032 0.000 0.793 5 K HN 0.645 nan 8.250 nan 0.000 1.249 6 Q N -0.468 119.312 119.800 -0.032 0.000 2.217 6 Q HA -0.212 4.128 4.340 0.000 0.000 0.209 6 Q C 1.853 177.835 176.000 -0.031 0.000 0.988 6 Q CA 2.097 57.883 55.803 -0.028 0.000 0.878 6 Q CB -0.142 28.585 28.738 -0.019 0.000 0.909 6 Q HN 0.401 nan 8.270 nan 0.000 0.424 7 L N 0.336 121.541 121.223 -0.030 0.000 2.209 7 L HA -0.025 4.315 4.340 0.000 0.000 0.207 7 L C 1.764 178.609 176.870 -0.042 0.000 1.094 7 L CA 1.538 56.362 54.840 -0.026 0.000 0.790 7 L CB -0.121 41.930 42.059 -0.013 0.000 0.932 7 L HN 0.129 nan 8.230 nan 0.000 0.447 8 E N -0.936 119.224 120.200 -0.067 0.000 2.075 8 E HA -0.179 4.171 4.350 0.000 0.000 0.190 8 E C 1.824 178.349 176.600 -0.126 0.000 0.969 8 E CA 0.870 57.204 56.400 -0.110 0.000 0.815 8 E CB -0.096 29.502 29.700 -0.170 0.000 0.776 8 E HN 0.616 nan 8.360 nan 0.000 0.457 9 Q N 1.354 121.088 119.800 -0.111 0.000 2.437 9 Q HA -0.149 4.191 4.340 0.000 0.000 0.210 9 Q C 1.380 177.329 176.000 -0.086 0.000 0.972 9 Q CA 1.228 56.963 55.803 -0.114 0.000 0.903 9 Q CB -0.355 28.331 28.738 -0.087 0.000 0.967 9 Q HN 0.360 nan 8.270 nan 0.000 0.486 10 E N 0.392 120.553 120.200 -0.065 0.000 2.502 10 E HA -0.077 4.273 4.350 0.000 0.000 0.194 10 E C 1.323 177.898 176.600 -0.042 0.000 1.062 10 E CA 0.184 56.558 56.400 -0.043 0.000 0.867 10 E CB 0.179 29.861 29.700 -0.030 0.000 0.888 10 E HN 0.493 nan 8.360 nan 0.000 0.510 11 Q N 0.041 119.801 119.800 -0.066 0.000 2.353 11 Q HA 0.242 4.582 4.340 0.000 0.000 0.240 11 Q C 0.465 176.414 176.000 -0.085 0.000 0.868 11 Q CA -0.125 55.646 55.803 -0.053 0.000 0.944 11 Q CB 0.485 29.197 28.738 -0.043 0.000 1.104 11 Q HN 0.318 nan 8.270 nan 0.000 0.531 12 M N 2.001 121.484 119.600 -0.193 0.000 2.245 12 M HA 0.066 4.546 4.480 0.000 0.000 0.344 12 M C -0.027 176.231 176.300 -0.069 0.000 1.170 12 M CA 0.669 55.742 55.300 -0.379 0.000 1.135 12 M CB 0.453 32.735 32.600 -0.529 0.000 1.574 12 M HN -0.119 nan 8.290 nan 0.000 0.452 13 K N 2.298 122.822 120.400 0.206 0.000 2.168 13 K HA 0.131 4.451 4.320 0.000 0.000 0.258 13 K C 0.052 176.750 176.600 0.163 0.000 1.010 13 K CA -0.247 56.174 56.287 0.224 0.000 0.929 13 K CB 0.575 33.250 32.500 0.291 0.000 0.998 13 K HN 0.623 nan 8.250 nan 0.000 0.479 14 Q N 1.228 121.087 119.800 0.098 0.000 2.084 14 Q HA 0.033 4.373 4.340 0.000 0.000 0.230 14 Q C -0.650 175.378 176.000 0.047 0.000 0.806 14 Q CA 0.010 55.851 55.803 0.064 0.000 1.083 14 Q CB 0.536 29.296 28.738 0.036 0.000 1.208 14 Q HN 0.658 nan 8.270 nan 0.000 0.462 15 D N -0.708 119.725 120.400 0.055 0.000 2.474 15 D HA 0.005 4.645 4.640 0.000 0.000 0.213 15 D C 0.667 176.984 176.300 0.029 0.000 1.120 15 D CA -0.160 53.863 54.000 0.038 0.000 0.836 15 D CB -0.029 40.797 40.800 0.044 0.000 1.019 15 D HN -0.002 nan 8.370 nan 0.000 0.507 16 V N 1.192 121.124 119.914 0.029 0.000 2.611 16 V HA 0.077 4.197 4.120 0.000 0.000 0.296 16 V C -1.565 174.504 176.094 -0.041 0.000 1.006 16 V CA -1.038 61.259 62.300 -0.006 0.000 1.194 16 V CB -1.155 30.629 31.823 -0.065 0.000 0.871 16 V HN 0.149 nan 8.190 nan 0.000 0.470 17 P HA 0.233 nan 4.420 nan 0.000 0.275 17 P C -0.107 177.142 177.300 -0.086 0.000 1.266 17 P CA -0.382 62.716 63.100 -0.003 0.000 0.793 17 P CB 0.900 32.636 31.700 0.061 0.000 1.074 18 S N -0.659 115.005 115.700 -0.060 0.000 2.537 18 S HA 0.371 4.841 4.470 0.000 0.000 0.275 18 S C 0.298 174.949 174.600 0.084 0.000 1.272 18 S CA -0.593 57.530 58.200 -0.128 0.000 1.050 18 S CB -0.565 62.590 63.200 -0.075 0.000 0.961 18 S HN 0.328 nan 8.310 nan 0.000 0.496 19 F N 2.789 122.658 119.950 -0.134 0.000 2.414 19 F HA 0.593 5.120 4.527 0.000 0.000 0.215 19 F C 0.997 176.744 175.800 -0.089 0.000 1.071 19 F CA -1.336 56.579 58.000 -0.142 0.000 1.042 19 F CB -0.027 38.845 39.000 -0.213 0.000 1.308 19 F HN 0.514 nan 8.300 nan 0.000 0.639 20 R N 1.375 121.979 120.500 0.174 0.000 1.018 20 R HA -0.075 4.265 4.340 0.000 0.000 0.429 20 R C -3.224 173.136 176.300 0.101 0.000 1.320 20 R CA -0.421 55.733 56.100 0.089 0.000 0.762 20 R CB -1.143 29.183 30.300 0.045 0.000 2.713 20 R HN 0.073 nan 8.270 nan 0.000 0.517 21 P HA -0.015 nan 4.420 nan 0.000 0.265 21 P C 0.814 178.142 177.300 0.047 0.000 1.187 21 P CA 1.564 64.705 63.100 0.069 0.000 0.766 21 P CB 0.555 32.285 31.700 0.051 0.000 0.820 22 G N 1.599 110.420 108.800 0.034 0.000 2.258 22 G HA2 -0.187 3.773 3.960 0.000 0.000 0.233 22 G HA3 -0.187 3.773 3.960 0.000 0.000 0.233 22 G C 0.057 174.965 174.900 0.013 0.000 1.006 22 G CA 0.074 45.188 45.100 0.024 0.000 0.620 22 G HN 0.534 nan 8.290 nan 0.000 0.511 23 D N -0.365 120.043 120.400 0.013 0.000 2.363 23 D HA 0.537 5.177 4.640 0.000 0.000 0.240 23 D C 1.219 177.499 176.300 -0.034 0.000 1.236 23 D CA 0.943 54.938 54.000 -0.008 0.000 0.927 23 D CB 0.943 41.742 40.800 -0.001 0.000 1.150 23 D HN 0.023 nan 8.370 nan 0.000 0.458 24 T N -0.443 114.080 114.554 -0.050 0.000 3.003 24 T HA 0.081 4.431 4.350 0.000 0.000 0.261 24 T C 0.097 174.751 174.700 -0.075 0.000 1.003 24 T CA -0.227 61.844 62.100 -0.048 0.000 0.917 24 T CB -0.023 68.823 68.868 -0.037 0.000 1.084 24 T HN 0.324 nan 8.240 nan 0.000 0.522 25 V N 2.890 122.724 119.914 -0.132 0.000 3.500 25 V HA -0.190 3.930 4.120 0.000 0.000 0.319 25 V C -0.120 175.899 176.094 -0.124 0.000 1.846 25 V CA 0.791 62.968 62.300 -0.205 0.000 1.869 25 V CB 0.175 31.740 31.823 -0.429 0.000 1.291 25 V HN 0.581 nan 8.190 nan 0.000 0.431 26 E N 6.238 126.367 120.200 -0.120 0.000 2.129 26 E HA 0.531 4.881 4.350 0.000 0.000 0.268 26 E C -0.786 175.754 176.600 -0.101 0.000 0.900 26 E CA -0.821 55.536 56.400 -0.071 0.000 0.755 26 E CB 1.756 31.420 29.700 -0.061 0.000 1.117 26 E HN 0.731 nan 8.360 nan 0.000 0.410 27 V N 4.944 124.806 119.914 -0.086 0.000 2.406 27 V HA 0.217 4.337 4.120 0.000 0.000 0.272 27 V C 0.186 176.235 176.094 -0.076 0.000 1.043 27 V CA -0.488 61.704 62.300 -0.180 0.000 0.915 27 V CB 1.053 32.550 31.823 -0.545 0.000 0.988 27 V HN 0.626 nan 8.190 nan 0.000 0.466 28 K N 3.151 123.488 120.400 -0.104 0.000 2.098 28 K HA 0.769 5.089 4.320 0.000 0.000 0.257 28 K C -0.976 175.551 176.600 -0.122 0.000 0.999 28 K CA -0.388 55.827 56.287 -0.119 0.000 0.924 28 K CB 1.710 34.099 32.500 -0.185 0.000 1.028 28 K HN 0.443 nan 8.250 nan 0.000 0.466 29 V N 2.085 121.909 119.914 -0.150 0.000 2.671 29 V HA 0.147 4.267 4.120 0.000 0.000 0.292 29 V C -1.473 174.586 176.094 -0.059 0.000 1.115 29 V CA -0.965 61.309 62.300 -0.043 0.000 0.918 29 V CB 0.882 32.767 31.823 0.102 0.000 1.036 29 V HN 0.719 nan 8.190 nan 0.000 0.445 30 W N 3.832 125.166 121.300 0.056 0.000 2.223 30 W HA 0.521 5.181 4.660 0.000 0.000 0.334 30 W C 0.192 176.737 176.519 0.043 0.000 1.334 30 W CA 0.241 57.612 57.345 0.044 0.000 1.246 30 W CB 0.817 30.299 29.460 0.037 0.000 1.184 30 W HN 0.414 nan 8.180 nan 0.000 0.563 31 V N 4.713 124.809 119.914 0.302 0.000 2.817 31 V HA 0.276 4.396 4.120 0.000 0.000 0.303 31 V C -0.887 175.300 176.094 0.155 0.000 1.151 31 V CA -1.069 61.340 62.300 0.182 0.000 0.929 31 V CB 1.972 33.867 31.823 0.120 0.000 1.030 31 V HN 0.221 nan 8.190 nan 0.000 0.427 32 V N 6.405 126.387 119.914 0.112 0.000 2.359 32 V HA 0.128 4.248 4.120 0.000 0.000 0.248 32 V C 1.419 177.554 176.094 0.068 0.000 1.091 32 V CA 0.482 62.832 62.300 0.083 0.000 1.103 32 V CB 0.068 31.923 31.823 0.054 0.000 1.176 32 V HN 1.075 nan 8.190 nan 0.000 0.488 33 E N 5.329 125.572 120.200 0.072 0.000 2.039 33 E HA -0.238 4.113 4.350 0.000 0.000 0.238 33 E C 1.765 178.389 176.600 0.041 0.000 0.952 33 E CA 2.619 59.052 56.400 0.055 0.000 0.894 33 E CB -0.544 29.189 29.700 0.053 0.000 0.839 33 E HN 0.643 nan 8.360 nan 0.000 0.567 34 G N -3.266 105.555 108.800 0.035 0.000 2.310 34 G HA2 0.119 4.079 3.960 0.000 0.000 0.185 34 G HA3 0.119 4.079 3.960 0.000 0.000 0.185 34 G C 0.836 175.751 174.900 0.024 0.000 1.460 34 G CA 0.618 45.734 45.100 0.026 0.000 0.660 34 G HN 0.334 nan 8.290 nan 0.000 1.081 35 S N -0.410 115.306 115.700 0.027 0.000 2.733 35 S HA 0.340 4.810 4.470 0.000 0.000 0.270 35 S C 0.241 174.860 174.600 0.030 0.000 1.062 35 S CA -0.308 57.906 58.200 0.024 0.000 1.256 35 S CB 1.114 64.326 63.200 0.020 0.000 1.187 35 S HN 0.214 nan 8.310 nan 0.000 0.666 36 K N 2.044 122.468 120.400 0.040 0.000 2.280 36 K HA 0.588 4.908 4.320 0.000 0.000 0.234 36 K C -0.428 176.216 176.600 0.073 0.000 1.028 36 K CA -0.781 55.538 56.287 0.054 0.000 0.882 36 K CB 0.666 33.200 32.500 0.055 0.000 1.194 36 K HN -0.057 nan 8.250 nan 0.000 0.458 37 K N 1.338 121.800 120.400 0.104 0.000 2.992 37 K HA 0.196 4.516 4.320 0.000 0.000 0.178 37 K C -0.682 176.087 176.600 0.282 0.000 1.122 37 K CA -0.654 55.730 56.287 0.162 0.000 0.926 37 K CB 0.381 32.950 32.500 0.115 0.000 1.121 37 K HN 0.675 nan 8.250 nan 0.000 0.610 38 R N 0.760 121.391 120.500 0.217 0.000 2.603 38 R HA 0.540 4.881 4.340 0.000 0.000 0.231 38 R C -0.627 175.725 176.300 0.086 0.000 1.263 38 R CA -0.718 55.496 56.100 0.189 0.000 1.102 38 R CB 0.035 30.384 30.300 0.081 0.000 1.527 38 R HN 0.149 nan 8.270 nan 0.000 0.554 39 L N 0.107 121.236 121.223 -0.158 0.000 2.360 39 L HA 0.406 4.746 4.340 0.000 0.000 0.271 39 L C 0.297 177.094 176.870 -0.121 0.000 1.057 39 L CA -0.284 54.380 54.840 -0.294 0.000 0.803 39 L CB 1.014 42.747 42.059 -0.543 0.000 1.207 39 L HN 0.564 nan 8.230 nan 0.000 0.445 40 Q N 1.235 120.988 119.800 -0.079 0.000 2.340 40 Q HA 0.745 5.085 4.340 0.000 0.000 0.268 40 Q C -1.180 174.827 176.000 0.012 0.000 1.031 40 Q CA -0.887 54.912 55.803 -0.005 0.000 0.804 40 Q CB 2.161 30.930 28.738 0.052 0.000 1.286 40 Q HN 0.791 nan 8.270 nan 0.000 0.448 41 A N 3.200 126.030 122.820 0.017 0.000 2.340 41 A HA 0.608 4.928 4.320 0.000 0.000 0.268 41 A C -1.353 176.315 177.584 0.139 0.000 1.100 41 A CA -0.172 51.886 52.037 0.036 0.000 0.803 41 A CB 0.326 19.317 19.000 -0.015 0.000 1.043 41 A HN 0.672 nan 8.150 nan 0.000 0.488 42 F N 0.546 120.505 119.950 0.015 0.000 2.561 42 F HA 0.564 5.091 4.527 0.000 0.000 0.313 42 F C -0.367 175.450 175.800 0.030 0.000 1.126 42 F CA -0.281 57.759 58.000 0.067 0.000 0.918 42 F CB 1.766 40.893 39.000 0.211 0.000 1.199 42 F HN 0.704 nan 8.300 nan 0.000 0.444 43 E N 4.369 124.420 120.200 -0.247 0.000 2.290 43 E HA 0.697 5.047 4.350 0.000 0.000 0.274 43 E C -1.119 175.384 176.600 -0.162 0.000 0.889 43 E CA -0.748 55.593 56.400 -0.098 0.000 0.760 43 E CB 2.087 31.725 29.700 -0.103 0.000 1.206 43 E HN 0.980 nan 8.360 nan 0.000 0.419 44 G N 1.195 109.997 108.800 0.003 0.000 2.342 44 G HA2 0.279 4.239 3.960 0.000 0.000 0.297 44 G HA3 0.279 4.239 3.960 0.000 0.000 0.297 44 G C -1.288 173.647 174.900 0.058 0.000 1.313 44 G CA -0.550 44.562 45.100 0.020 0.000 0.830 44 G HN 0.384 nan 8.290 nan 0.000 0.506 45 V N 0.355 120.300 119.914 0.053 0.000 2.614 45 V HA 0.353 4.473 4.120 0.000 0.000 0.291 45 V C 0.781 176.924 176.094 0.082 0.000 1.049 45 V CA -0.506 61.817 62.300 0.039 0.000 1.038 45 V CB 1.360 33.191 31.823 0.012 0.000 0.980 45 V HN 0.553 nan 8.190 nan 0.000 0.481 46 V N 6.565 126.513 119.914 0.057 0.000 2.508 46 V HA 0.133 4.253 4.120 0.000 0.000 0.281 46 V C 0.999 177.143 176.094 0.084 0.000 1.041 46 V CA 0.590 62.949 62.300 0.097 0.000 1.016 46 V CB 0.974 32.827 31.823 0.051 0.000 0.984 46 V HN 0.884 nan 8.190 nan 0.000 0.478 47 I N 2.385 123.020 120.570 0.109 0.000 4.288 47 I HA 0.754 4.925 4.170 0.000 0.000 0.331 47 I C 0.531 176.667 176.117 0.032 0.000 1.322 47 I CA 0.063 61.397 61.300 0.057 0.000 1.149 47 I CB 0.579 38.627 38.000 0.080 0.000 1.112 47 I HN 0.520 nan 8.210 nan 0.000 0.403 48 A N 1.364 124.254 122.820 0.117 0.000 2.604 48 A HA 0.826 5.146 4.320 0.000 0.000 0.295 48 A C -1.387 176.312 177.584 0.193 0.000 1.067 48 A CA -0.421 51.682 52.037 0.109 0.000 0.683 48 A CB 1.577 20.678 19.000 0.169 0.000 1.281 48 A HN 0.203 nan 8.150 nan 0.000 0.407 49 I N 1.941 122.608 120.570 0.161 0.000 2.499 49 I HA 0.261 4.431 4.170 0.000 0.000 0.288 49 I C 1.136 177.349 176.117 0.160 0.000 1.048 49 I CA -1.057 60.363 61.300 0.201 0.000 1.062 49 I CB 2.432 40.533 38.000 0.169 0.000 1.238 49 I HN 1.007 nan 8.210 nan 0.000 0.426 50 R N 4.494 125.107 120.500 0.188 0.000 2.292 50 R HA -0.141 4.199 4.340 0.000 0.000 0.216 50 R C -0.002 176.369 176.300 0.118 0.000 1.071 50 R CA 1.119 57.311 56.100 0.154 0.000 0.838 50 R CB -0.721 29.688 30.300 0.182 0.000 0.800 50 R HN 0.668 nan 8.270 nan 0.000 0.434 51 N N 0.746 119.512 118.700 0.110 0.000 2.643 51 N HA -0.116 4.624 4.740 0.000 0.000 0.267 51 N C -1.224 174.337 175.510 0.084 0.000 1.158 51 N CA 0.911 54.008 53.050 0.078 0.000 0.684 51 N CB -0.409 38.109 38.487 0.051 0.000 0.879 51 N HN 0.515 nan 8.380 nan 0.000 0.553 52 R N -0.073 120.490 120.500 0.104 0.000 2.714 52 R HA 0.322 4.662 4.340 0.000 0.000 0.214 52 R C 1.182 177.529 176.300 0.079 0.000 1.474 52 R CA 0.104 56.266 56.100 0.103 0.000 1.435 52 R CB 0.025 30.416 30.300 0.151 0.000 1.517 52 R HN 0.532 nan 8.270 nan 0.000 0.748 53 G N 1.505 110.332 108.800 0.045 0.000 2.684 53 G HA2 -0.428 3.532 3.960 0.000 0.000 0.332 53 G HA3 -0.428 3.532 3.960 0.000 0.000 0.332 53 G C 0.957 175.849 174.900 -0.014 0.000 1.306 53 G CA 0.721 45.810 45.100 -0.019 0.000 1.002 53 G HN 0.394 nan 8.290 nan 0.000 0.545 54 L N 0.450 121.539 121.223 -0.222 0.000 2.187 54 L HA 0.009 4.349 4.340 0.000 0.000 0.213 54 L C 2.454 179.375 176.870 0.085 0.000 1.100 54 L CA 2.799 57.510 54.840 -0.215 0.000 0.765 54 L CB -0.518 41.335 42.059 -0.343 0.000 0.904 54 L HN 0.611 nan 8.230 nan 0.000 0.437 55 H N -1.379 117.763 119.070 0.121 0.000 2.539 55 H HA 0.293 4.849 4.556 0.000 0.000 0.267 55 H C 0.861 176.271 175.328 0.136 0.000 0.982 55 H CA -0.015 56.100 56.048 0.113 0.000 1.146 55 H CB -0.430 29.374 29.762 0.069 0.000 1.382 55 H HN 0.250 nan 8.280 nan 0.000 0.577 56 S N 0.778 116.646 115.700 0.281 0.000 2.560 56 S HA 0.440 4.910 4.470 0.000 0.000 0.284 56 S C 0.511 175.235 174.600 0.205 0.000 1.327 56 S CA 0.047 58.381 58.200 0.223 0.000 1.055 56 S CB 0.777 64.099 63.200 0.203 0.000 0.868 56 S HN 0.534 nan 8.310 nan 0.000 0.506 57 A N 2.366 125.310 122.820 0.206 0.000 2.574 57 A HA 0.772 5.092 4.320 0.000 0.000 0.297 57 A C -0.939 176.810 177.584 0.274 0.000 1.062 57 A CA -0.968 51.174 52.037 0.174 0.000 0.686 57 A CB 0.946 19.988 19.000 0.069 0.000 1.285 57 A HN 0.758 nan 8.150 nan 0.000 0.403 58 F N -0.686 119.391 119.950 0.212 0.000 2.598 58 F HA 0.901 5.428 4.527 0.000 0.000 0.327 58 F C -0.106 175.822 175.800 0.214 0.000 1.057 58 F CA -0.839 57.293 58.000 0.220 0.000 0.957 58 F CB 1.816 40.981 39.000 0.276 0.000 1.278 58 F HN 0.329 nan 8.300 nan 0.000 0.484 59 T N 1.895 116.650 114.554 0.336 0.000 2.786 59 T HA 0.601 4.952 4.350 0.000 0.000 0.283 59 T C -0.910 173.949 174.700 0.265 0.000 0.992 59 T CA -0.624 61.591 62.100 0.192 0.000 0.954 59 T CB 1.440 70.402 68.868 0.156 0.000 0.934 59 T HN 0.559 nan 8.240 nan 0.000 0.440 60 V N 3.996 124.061 119.914 0.251 0.000 2.409 60 V HA 0.535 4.655 4.120 0.000 0.000 0.291 60 V C 0.191 176.480 176.094 0.325 0.000 1.020 60 V CA -0.969 61.536 62.300 0.342 0.000 0.848 60 V CB 1.606 33.766 31.823 0.563 0.000 0.990 60 V HN 0.672 nan 8.190 nan 0.000 0.430 61 R N 3.035 123.680 120.500 0.242 0.000 2.407 61 R HA 0.482 4.822 4.340 0.000 0.000 0.303 61 R C 0.324 176.711 176.300 0.145 0.000 0.981 61 R CA -0.331 55.873 56.100 0.174 0.000 0.905 61 R CB 1.740 32.097 30.300 0.095 0.000 1.099 61 R HN 0.787 nan 8.270 nan 0.000 0.459 62 K N 2.671 123.134 120.400 0.105 0.000 2.493 62 K HA 0.229 4.549 4.320 0.000 0.000 0.201 62 K C 0.036 176.607 176.600 -0.048 0.000 1.355 62 K CA 0.016 56.286 56.287 -0.027 0.000 0.953 62 K CB 0.475 32.868 32.500 -0.178 0.000 1.316 62 K HN 0.668 nan 8.250 nan 0.000 0.522 63 I N 2.951 123.514 120.570 -0.011 0.000 7.277 63 I HA -0.261 3.909 4.170 0.000 0.000 0.126 63 I C -0.374 175.718 176.117 -0.042 0.000 1.720 63 I CA 0.226 61.514 61.300 -0.020 0.000 2.268 63 I CB -1.236 36.752 38.000 -0.020 0.000 3.404 63 I HN 0.192 nan 8.210 nan 0.000 0.234 64 S N 6.027 121.702 115.700 -0.042 0.000 2.548 64 S HA 0.226 4.696 4.470 0.000 0.000 0.277 64 S C 1.035 175.617 174.600 -0.031 0.000 1.315 64 S CA -0.301 57.867 58.200 -0.052 0.000 1.050 64 S CB 0.683 63.855 63.200 -0.046 0.000 0.918 64 S HN 0.696 nan 8.310 nan 0.000 0.497 65 N N 3.493 122.172 118.700 -0.034 0.000 2.391 65 N HA -0.156 4.584 4.740 0.000 0.000 0.316 65 N C 0.807 176.308 175.510 -0.016 0.000 1.189 65 N CA 0.951 53.987 53.050 -0.024 0.000 0.861 65 N CB -1.416 37.057 38.487 -0.022 0.000 1.098 65 N HN 1.139 nan 8.380 nan 0.000 0.558 66 G N 0.873 109.665 108.800 -0.014 0.000 1.920 66 G HA2 -0.180 3.780 3.960 0.000 0.000 0.210 66 G HA3 -0.180 3.780 3.960 0.000 0.000 0.210 66 G C -0.785 174.110 174.900 -0.007 0.000 1.302 66 G CA 0.242 45.337 45.100 -0.009 0.000 1.333 66 G HN 0.730 nan 8.290 nan 0.000 0.452 67 E N 0.063 120.260 120.200 -0.004 0.000 2.449 67 E HA 0.639 4.990 4.350 0.000 0.000 0.254 67 E C 0.647 177.248 176.600 0.002 0.000 0.907 67 E CA 0.290 56.689 56.400 -0.002 0.000 0.840 67 E CB 0.950 30.650 29.700 -0.000 0.000 1.459 67 E HN 0.982 nan 8.360 nan 0.000 0.407 68 G N -0.454 108.351 108.800 0.007 0.000 2.527 68 G HA2 0.467 4.427 3.960 0.000 0.000 0.248 68 G HA3 0.467 4.427 3.960 0.000 0.000 0.248 68 G C -0.775 174.146 174.900 0.035 0.000 1.231 68 G CA 0.173 45.284 45.100 0.018 0.000 0.838 68 G HN 0.504 nan 8.290 nan 0.000 0.570 69 V N -0.013 119.942 119.914 0.068 0.000 2.686 69 V HA 0.669 4.789 4.120 0.000 0.000 0.306 69 V C -0.656 175.532 176.094 0.158 0.000 1.065 69 V CA -0.983 61.378 62.300 0.102 0.000 0.894 69 V CB 1.824 33.726 31.823 0.133 0.000 1.004 69 V HN 0.799 nan 8.190 nan 0.000 0.424 70 E N 4.483 124.730 120.200 0.079 0.000 2.204 70 E HA 0.619 4.969 4.350 0.000 0.000 0.276 70 E C -0.807 175.739 176.600 -0.090 0.000 0.974 70 E CA -0.811 55.621 56.400 0.053 0.000 0.815 70 E CB 2.579 32.295 29.700 0.026 0.000 1.119 70 E HN 0.736 nan 8.360 nan 0.000 0.393 71 R N 1.595 121.948 120.500 -0.245 0.000 2.621 71 R HA 0.364 4.705 4.340 0.000 0.000 0.292 71 R C -1.328 174.584 176.300 -0.647 0.000 0.969 71 R CA -0.663 55.065 56.100 -0.621 0.000 0.887 71 R CB 1.411 30.973 30.300 -1.230 0.000 1.180 71 R HN 0.387 nan 8.270 nan 0.000 0.450 72 V N 2.078 121.628 119.914 -0.606 0.000 2.293 72 V HA 0.508 4.628 4.120 0.000 0.000 0.275 72 V C -0.582 175.166 176.094 -0.576 0.000 1.021 72 V CA -0.843 61.191 62.300 -0.442 0.000 0.815 72 V CB 0.239 31.933 31.823 -0.215 0.000 1.025 72 V HN 0.499 nan 8.190 nan 0.000 0.448 73 F N 2.656 122.267 119.950 -0.565 0.000 2.396 73 F HA 0.474 5.001 4.527 0.000 0.000 0.343 73 F C 1.014 176.572 175.800 -0.404 0.000 1.104 73 F CA -0.472 57.195 58.000 -0.555 0.000 1.161 73 F CB 0.994 39.472 39.000 -0.870 0.000 1.146 73 F HN 0.406 nan 8.300 nan 0.000 0.522 74 Q N 2.205 121.986 119.800 -0.033 0.000 2.369 74 Q HA 0.038 4.379 4.340 0.000 0.000 0.247 74 Q C 1.418 177.465 176.000 0.079 0.000 1.083 74 Q CA 0.120 55.944 55.803 0.035 0.000 0.905 74 Q CB 1.026 29.799 28.738 0.057 0.000 1.305 74 Q HN 0.952 nan 8.270 nan 0.000 0.465 75 T N 0.642 115.255 114.554 0.098 0.000 2.665 75 T HA -0.211 4.139 4.350 0.000 0.000 0.268 75 T C 0.999 175.692 174.700 -0.012 0.000 1.035 75 T CA 1.345 63.514 62.100 0.116 0.000 1.151 75 T CB -0.066 68.924 68.868 0.203 0.000 0.862 75 T HN 0.627 nan 8.240 nan 0.000 0.438 76 H N 1.422 120.586 119.070 0.156 0.000 2.574 76 H HA 0.330 4.886 4.556 0.000 0.000 0.277 76 H C 1.064 176.456 175.328 0.107 0.000 1.058 76 H CA 0.450 56.568 56.048 0.117 0.000 1.171 76 H CB -0.517 29.295 29.762 0.083 0.000 1.304 76 H HN 0.439 nan 8.280 nan 0.000 0.620 77 S N 1.620 117.427 115.700 0.178 0.000 2.565 77 S HA 0.090 4.560 4.470 0.000 0.000 0.276 77 S C -1.411 173.280 174.600 0.151 0.000 1.326 77 S CA -1.348 56.941 58.200 0.148 0.000 1.045 77 S CB 1.581 64.854 63.200 0.122 0.000 0.918 77 S HN -0.021 nan 8.310 nan 0.000 0.505 78 P HA -0.080 nan 4.420 nan 0.000 0.219 78 P C 1.382 178.803 177.300 0.203 0.000 1.146 78 P CA 0.872 64.053 63.100 0.135 0.000 0.808 78 P CB -0.246 31.498 31.700 0.074 0.000 0.779 79 V N -3.619 116.410 119.914 0.191 0.000 3.305 79 V HA -0.065 4.055 4.120 0.000 0.000 0.269 79 V C 1.719 177.976 176.094 0.271 0.000 1.157 79 V CA 1.188 63.641 62.300 0.256 0.000 1.157 79 V CB -1.118 30.811 31.823 0.175 0.000 0.772 79 V HN -0.075 nan 8.190 nan 0.000 0.498 80 V N 0.757 120.802 119.914 0.218 0.000 2.300 80 V HA -0.033 4.087 4.120 0.000 0.000 0.241 80 V C 1.901 178.064 176.094 0.114 0.000 1.034 80 V CA 2.353 64.740 62.300 0.145 0.000 1.021 80 V CB -0.265 31.627 31.823 0.116 0.000 0.662 80 V HN 0.920 nan 8.190 nan 0.000 0.458 81 D N -0.741 119.769 120.400 0.183 0.000 4.059 81 D HA -0.232 4.408 4.640 0.000 0.000 0.203 81 D C 0.659 177.001 176.300 0.070 0.000 1.123 81 D CA 1.516 55.625 54.000 0.181 0.000 2.357 81 D CB -1.240 39.625 40.800 0.109 0.000 1.180 81 D HN 0.566 nan 8.370 nan 0.000 0.422 82 S N -0.242 115.449 115.700 -0.015 0.000 2.571 82 S HA 0.611 5.082 4.470 0.000 0.000 0.284 82 S C -1.555 173.014 174.600 -0.053 0.000 1.128 82 S CA -0.663 57.519 58.200 -0.030 0.000 0.970 82 S CB 1.312 64.472 63.200 -0.067 0.000 1.039 82 S HN 0.527 nan 8.310 nan 0.000 0.485 83 I N 4.846 125.394 120.570 -0.037 0.000 2.478 83 I HA 0.643 4.813 4.170 0.000 0.000 0.287 83 I C -0.688 175.382 176.117 -0.079 0.000 1.042 83 I CA -0.138 61.108 61.300 -0.089 0.000 1.067 83 I CB 1.577 39.516 38.000 -0.102 0.000 1.233 83 I HN 0.844 nan 8.210 nan 0.000 0.431 84 S N 5.914 121.547 115.700 -0.113 0.000 2.709 84 S HA 0.585 5.055 4.470 0.000 0.000 0.302 84 S C 0.249 174.781 174.600 -0.114 0.000 1.127 84 S CA -0.476 57.675 58.200 -0.081 0.000 0.905 84 S CB 2.223 65.388 63.200 -0.058 0.000 1.151 84 S HN 0.475 nan 8.310 nan 0.000 0.510 85 V N 0.653 120.524 119.914 -0.072 0.000 2.490 85 V HA 0.133 4.253 4.120 0.000 0.000 0.238 85 V C 0.962 177.017 176.094 -0.065 0.000 1.056 85 V CA 1.762 64.018 62.300 -0.073 0.000 1.075 85 V CB -0.914 30.894 31.823 -0.025 0.000 0.746 85 V HN 1.006 nan 8.190 nan 0.000 0.479 86 K N -0.330 120.042 120.400 -0.046 0.000 6.888 86 K HA -0.226 4.094 4.320 0.000 0.000 0.474 86 K C 0.780 177.362 176.600 -0.031 0.000 0.356 86 K CA 2.176 58.439 56.287 -0.040 0.000 1.962 86 K CB -1.028 31.443 32.500 -0.049 0.000 0.628 86 K HN 0.596 nan 8.250 nan 0.000 0.782 87 R N 0.564 121.045 120.500 -0.031 0.000 2.668 87 R HA 0.465 4.805 4.340 0.000 0.000 0.272 87 R C -1.344 174.946 176.300 -0.017 0.000 1.019 87 R CA -0.577 55.511 56.100 -0.022 0.000 0.894 87 R CB 1.804 32.091 30.300 -0.022 0.000 1.228 87 R HN 0.156 nan 8.270 nan 0.000 0.460 88 R N 1.855 122.350 120.500 -0.009 0.000 2.310 88 R HA 0.375 4.715 4.340 0.000 0.000 0.316 88 R C -0.696 175.606 176.300 0.003 0.000 1.004 88 R CA -0.373 55.726 56.100 -0.001 0.000 0.900 88 R CB 1.672 31.973 30.300 0.001 0.000 1.152 88 R HN 0.793 nan 8.270 nan 0.000 0.513 89 G N 1.328 110.132 108.800 0.007 0.000 2.451 89 G HA2 0.568 4.528 3.960 0.000 0.000 0.303 89 G HA3 0.568 4.528 3.960 0.000 0.000 0.303 89 G C -0.984 173.927 174.900 0.018 0.000 1.166 89 G CA -0.485 44.622 45.100 0.011 0.000 0.884 89 G HN 0.594 nan 8.290 nan 0.000 0.514 90 A N 0.426 123.259 122.820 0.022 0.000 2.288 90 A HA 0.624 4.944 4.320 0.000 0.000 0.320 90 A C 0.702 178.310 177.584 0.040 0.000 1.217 90 A CA -0.163 51.889 52.037 0.026 0.000 0.840 90 A CB 1.329 20.341 19.000 0.020 0.000 1.179 90 A HN 1.517 nan 8.150 nan 0.000 0.504 91 V N 0.510 120.450 119.914 0.043 0.000 3.180 91 V HA 0.238 4.358 4.120 0.000 0.000 0.246 91 V C 0.598 176.720 176.094 0.047 0.000 1.545 91 V CA 0.277 62.617 62.300 0.067 0.000 1.138 91 V CB -1.153 30.722 31.823 0.087 0.000 0.978 91 V HN 1.327 nan 8.190 nan 0.000 0.437 92 R N 1.870 122.386 120.500 0.026 0.000 2.533 92 R HA -0.219 4.121 4.340 0.000 0.000 0.280 92 R C -0.558 175.743 176.300 0.002 0.000 0.989 92 R CA 1.359 57.464 56.100 0.009 0.000 0.864 92 R CB -1.623 28.676 30.300 -0.001 0.000 2.274 92 R HN 0.739 nan 8.270 nan 0.000 0.522 93 K N 1.081 121.484 120.400 0.005 0.000 3.123 93 K HA 0.253 4.573 4.320 0.000 0.000 0.378 93 K C -0.280 176.322 176.600 0.004 0.000 1.261 93 K CA 0.375 56.661 56.287 -0.001 0.000 0.992 93 K CB -0.241 32.268 32.500 0.016 0.000 1.256 93 K HN 0.480 nan 8.250 nan 0.000 0.424 94 A N 2.495 125.303 122.820 -0.020 0.000 1.924 94 A HA 0.259 4.579 4.320 0.000 0.000 0.211 94 A C -0.041 177.496 177.584 -0.078 0.000 1.198 94 A CA 1.017 53.038 52.037 -0.027 0.000 0.657 94 A CB 0.022 19.010 19.000 -0.021 0.000 0.852 94 A HN 0.335 nan 8.150 nan 0.000 0.454 95 K N 0.212 120.511 120.400 -0.168 0.000 2.339 95 K HA 0.524 4.844 4.320 0.000 0.000 0.264 95 K C -0.892 175.470 176.600 -0.397 0.000 0.986 95 K CA -0.227 55.780 56.287 -0.467 0.000 0.866 95 K CB 1.418 33.456 32.500 -0.769 0.000 1.103 95 K HN 0.065 nan 8.250 nan 0.000 0.441 96 L N 4.530 125.578 121.223 -0.291 0.000 2.968 96 L HA 0.206 4.546 4.340 0.000 0.000 0.235 96 L C 0.199 177.032 176.870 -0.062 0.000 1.323 96 L CA 0.513 55.324 54.840 -0.048 0.000 1.159 96 L CB -1.093 40.916 42.059 -0.083 0.000 1.523 96 L HN 0.784 nan 8.230 nan 0.000 0.468 97 Y N -1.462 118.927 120.300 0.148 0.000 2.352 97 Y HA -0.305 4.245 4.550 0.000 0.000 0.292 97 Y C 2.079 178.019 175.900 0.067 0.000 1.136 97 Y CA 0.693 58.844 58.100 0.084 0.000 1.227 97 Y CB -0.282 38.243 38.460 0.108 0.000 0.991 97 Y HN 0.467 nan 8.280 nan 0.000 0.545 98 Y N -2.178 118.216 120.300 0.157 0.000 2.483 98 Y HA -0.136 4.414 4.550 0.000 0.000 0.291 98 Y C 1.708 177.653 175.900 0.076 0.000 1.143 98 Y CA 0.008 58.167 58.100 0.097 0.000 1.289 98 Y CB -1.187 37.310 38.460 0.062 0.000 0.983 98 Y HN 0.006 nan 8.280 nan 0.000 0.556 99 L N 0.974 121.909 121.223 -0.481 0.000 2.261 99 L HA -0.132 4.208 4.340 0.000 0.000 0.216 99 L C 2.355 179.167 176.870 -0.096 0.000 1.114 99 L CA 1.200 55.840 54.840 -0.332 0.000 0.777 99 L CB -0.887 40.971 42.059 -0.335 0.000 0.910 99 L HN 0.262 nan 8.230 nan 0.000 0.440 100 R N -0.168 120.318 120.500 -0.022 0.000 2.189 100 R HA -0.090 4.250 4.340 0.000 0.000 0.223 100 R C 0.536 176.846 176.300 0.016 0.000 1.092 100 R CA 0.819 56.925 56.100 0.011 0.000 0.989 100 R CB -0.141 30.178 30.300 0.032 0.000 0.876 100 R HN 0.485 nan 8.270 nan 0.000 0.457 101 E N 0.392 120.612 120.200 0.033 0.000 2.434 101 E HA 0.132 4.482 4.350 0.000 0.000 0.243 101 E C 0.596 177.217 176.600 0.034 0.000 1.250 101 E CA -0.184 56.240 56.400 0.039 0.000 1.568 101 E CB 0.530 30.266 29.700 0.061 0.000 1.435 101 E HN 0.121 nan 8.360 nan 0.000 0.432 102 R N -0.164 120.344 120.500 0.013 0.000 2.789 102 R HA 0.119 4.459 4.340 0.000 0.000 0.166 102 R C 0.239 176.543 176.300 0.005 0.000 0.957 102 R CA 0.403 56.509 56.100 0.011 0.000 1.084 102 R CB -0.120 30.175 30.300 -0.008 0.000 1.312 102 R HN 0.203 nan 8.270 nan 0.000 0.546 103 T N 1.051 115.604 114.554 -0.003 0.000 0.659 103 T HA -0.135 4.215 4.350 0.000 0.000 0.761 103 T C 0.375 175.074 174.700 -0.003 0.000 0.991 103 T CA 1.116 63.214 62.100 -0.003 0.000 4.013 103 T CB -0.834 68.034 68.868 0.000 0.000 2.266 103 T HN 0.860 nan 8.240 nan 0.000 0.391 104 G N 4.862 113.658 108.800 -0.007 0.000 3.032 104 G HA2 -0.148 3.812 3.960 0.000 0.000 0.348 104 G HA3 -0.148 3.812 3.960 0.000 0.000 0.348 104 G C 0.672 175.572 174.900 -0.001 0.000 1.541 104 G CA 0.531 45.627 45.100 -0.006 0.000 1.020 104 G HN 1.428 nan 8.290 nan 0.000 0.562 105 K N -1.503 118.897 120.400 -0.001 0.000 10.274 105 K HA -0.421 3.899 4.320 0.000 0.000 0.518 105 K C 2.540 179.147 176.600 0.010 0.000 0.477 105 K CA 3.790 60.080 56.287 0.004 0.000 1.797 105 K CB -1.974 30.530 32.500 0.005 0.000 0.862 105 K HN 1.896 nan 8.250 nan 0.000 1.173 106 A N 0.931 123.760 122.820 0.015 0.000 2.172 106 A HA 0.188 4.508 4.320 0.000 0.000 0.216 106 A C 2.267 179.865 177.584 0.025 0.000 1.154 106 A CA 2.242 54.295 52.037 0.026 0.000 0.701 106 A CB -0.377 18.642 19.000 0.031 0.000 0.789 106 A HN 0.591 nan 8.150 nan 0.000 0.465 107 A N -0.243 122.581 122.820 0.005 0.000 1.984 107 A HA 0.213 4.534 4.320 0.000 0.000 0.214 107 A C 1.333 178.908 177.584 -0.014 0.000 1.173 107 A CA -0.001 52.026 52.037 -0.016 0.000 0.673 107 A CB -0.091 18.894 19.000 -0.024 0.000 0.830 107 A HN 0.474 nan 8.150 nan 0.000 0.453 108 R N 0.115 120.614 120.500 -0.002 0.000 2.758 108 R HA 0.323 4.663 4.340 0.000 0.000 0.263 108 R C -0.040 176.266 176.300 0.010 0.000 1.010 108 R CA 0.883 56.982 56.100 -0.001 0.000 1.114 108 R CB 0.065 30.366 30.300 0.002 0.000 0.985 108 R HN 0.620 nan 8.270 nan 0.000 0.439 109 I N -1.662 118.914 120.570 0.009 0.000 2.533 109 I HA 0.437 4.607 4.170 0.000 0.000 0.290 109 I C -0.442 175.686 176.117 0.018 0.000 1.056 109 I CA -1.468 59.845 61.300 0.022 0.000 1.057 109 I CB 2.061 40.074 38.000 0.021 0.000 1.240 109 I HN 0.230 nan 8.210 nan 0.000 0.423 110 K N 3.556 123.970 120.400 0.024 0.000 2.552 110 K HA -0.025 4.295 4.320 0.000 0.000 0.276 110 K C -0.134 176.474 176.600 0.013 0.000 0.960 110 K CA 0.372 56.669 56.287 0.017 0.000 0.961 110 K CB 0.385 32.897 32.500 0.020 0.000 0.902 110 K HN 0.631 nan 8.250 nan 0.000 0.515 111 E N 0.806 121.011 120.200 0.008 0.000 2.250 111 E HA 0.283 4.633 4.350 0.000 0.000 0.265 111 E C 0.852 177.456 176.600 0.006 0.000 1.033 111 E CA -0.509 55.894 56.400 0.005 0.000 0.888 111 E CB 0.853 30.554 29.700 0.001 0.000 1.151 111 E HN 0.340 nan 8.360 nan 0.000 0.412 112 R N 0.591 121.095 120.500 0.005 0.000 2.223 112 R HA 0.186 4.526 4.340 0.000 0.000 0.198 112 R C 0.023 176.325 176.300 0.004 0.000 0.984 112 R CA 0.230 56.334 56.100 0.006 0.000 1.018 112 R CB -0.538 29.766 30.300 0.007 0.000 0.945 112 R HN 0.641 nan 8.270 nan 0.000 0.479 113 L N 1.423 122.647 121.223 0.002 0.000 3.887 113 L HA -0.268 4.072 4.340 0.000 0.000 0.546 113 L C -1.490 175.380 176.870 0.000 0.000 1.196 113 L CA 0.210 55.051 54.840 0.001 0.000 0.777 113 L CB -1.907 40.152 42.059 0.001 0.000 1.346 113 L HN 0.295 nan 8.230 nan 0.000 0.810 114 N N 0.000 118.700 118.700 -0.000 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 114 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667