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 1w2b_1_N DATA FIRST_RESID 1 DATA SEQUENCE SKTNPRLSSL IADLKSAARS SGGAVWGDVA ERLEKPRRTH AEVNLGRIER DATA SEQUENCE YAQEDETVVV PGKVLGSGVL QKDVTVAAVD FSGTAETKID QVGEAVSLEQ DATA SEQUENCE AIENNPEGSH VRVIR 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 0.000 174.604 174.600 0.006 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 K N 1.005 121.411 120.400 0.010 0.000 2.202 2 K HA 0.519 4.839 4.320 -0.000 0.000 0.264 2 K C 0.818 177.423 176.600 0.009 0.000 1.010 2 K CA -0.199 56.097 56.287 0.015 0.000 0.940 2 K CB 1.155 33.668 32.500 0.022 0.000 0.983 2 K HN 0.293 nan 8.250 nan 0.000 0.475 3 T N 0.371 114.931 114.554 0.009 0.000 3.044 3 T HA -0.051 4.299 4.350 -0.000 0.000 0.237 3 T C 0.563 175.266 174.700 0.005 0.000 1.001 3 T CA 0.137 62.241 62.100 0.006 0.000 1.160 3 T CB -0.121 68.750 68.868 0.004 0.000 0.889 3 T HN 0.506 nan 8.240 nan 0.000 0.442 4 N N 2.797 121.502 118.700 0.007 0.000 2.374 4 N HA 0.019 4.759 4.740 -0.000 0.000 0.269 4 N C -2.166 173.344 175.510 0.001 0.000 1.310 4 N CA -1.297 51.755 53.050 0.004 0.000 0.877 4 N CB 1.305 39.795 38.487 0.007 0.000 1.096 4 N HN 0.046 nan 8.380 nan 0.000 0.484 5 P HA -0.054 nan 4.420 nan 0.000 0.220 5 P C 1.015 178.309 177.300 -0.010 0.000 1.148 5 P CA 1.081 64.178 63.100 -0.005 0.000 0.803 5 P CB 0.324 32.022 31.700 -0.004 0.000 0.782 6 R N -0.825 119.669 120.500 -0.010 0.000 2.062 6 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 6 R C 2.196 178.481 176.300 -0.025 0.000 1.136 6 R CA 1.018 57.107 56.100 -0.017 0.000 0.948 6 R CB -1.646 28.645 30.300 -0.014 0.000 0.845 6 R HN 0.178 nan 8.270 nan 0.000 0.430 7 L N 1.199 122.410 121.223 -0.020 0.000 1.997 7 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 7 L C 2.423 179.276 176.870 -0.028 0.000 1.074 7 L CA 2.008 56.832 54.840 -0.027 0.000 0.763 7 L CB -0.936 41.118 42.059 -0.007 0.000 0.890 7 L HN 0.067 nan 8.230 nan 0.000 0.434 8 S N -1.241 114.450 115.700 -0.016 0.000 2.369 8 S HA -0.272 4.198 4.470 -0.000 0.000 0.225 8 S C 2.143 176.729 174.600 -0.024 0.000 1.043 8 S CA 1.869 60.060 58.200 -0.014 0.000 1.074 8 S CB -0.636 62.559 63.200 -0.008 0.000 0.962 8 S HN 0.686 nan 8.310 nan 0.000 0.433 9 S N 1.285 116.969 115.700 -0.026 0.000 2.359 9 S HA -0.165 4.305 4.470 -0.000 0.000 0.222 9 S C 1.748 176.319 174.600 -0.049 0.000 1.038 9 S CA 1.581 59.761 58.200 -0.032 0.000 1.051 9 S CB -0.849 62.333 63.200 -0.030 0.000 0.944 9 S HN 0.492 nan 8.310 nan 0.000 0.433 10 L N 2.094 123.281 121.223 -0.059 0.000 1.991 10 L HA -0.184 4.156 4.340 -0.000 0.000 0.221 10 L C 1.944 178.758 176.870 -0.092 0.000 1.079 10 L CA 1.800 56.587 54.840 -0.088 0.000 0.778 10 L CB -1.046 40.956 42.059 -0.094 0.000 0.893 10 L HN 0.385 nan 8.230 nan 0.000 0.437 11 I N -0.427 120.100 120.570 -0.071 0.000 2.053 11 I HA -0.432 3.738 4.170 -0.000 0.000 0.236 11 I C 2.650 178.739 176.117 -0.046 0.000 1.038 11 I CA 1.909 63.174 61.300 -0.057 0.000 1.304 11 I CB -0.821 37.157 38.000 -0.036 0.000 1.023 11 I HN 0.502 nan 8.210 nan 0.000 0.395 12 A N 0.442 123.241 122.820 -0.034 0.000 1.903 12 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 12 A C 1.945 179.508 177.584 -0.035 0.000 1.191 12 A CA 2.515 54.536 52.037 -0.025 0.000 0.638 12 A CB -0.888 18.100 19.000 -0.020 0.000 0.823 12 A HN 0.499 nan 8.150 nan 0.000 0.451 13 D N -0.185 120.182 120.400 -0.055 0.000 2.104 13 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 13 D C 1.955 178.197 176.300 -0.097 0.000 0.994 13 D CA 1.163 55.120 54.000 -0.072 0.000 0.830 13 D CB -0.453 40.291 40.800 -0.093 0.000 0.959 13 D HN 0.464 nan 8.370 nan 0.000 0.452 14 L N 0.723 121.870 121.223 -0.126 0.000 2.081 14 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 14 L C 2.415 179.274 176.870 -0.018 0.000 1.080 14 L CA 1.372 56.126 54.840 -0.144 0.000 0.754 14 L CB -0.178 41.814 42.059 -0.111 0.000 0.893 14 L HN 0.046 nan 8.230 nan 0.000 0.433 15 K N -0.928 119.469 120.400 -0.006 0.000 1.967 15 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 15 K C 2.256 178.877 176.600 0.034 0.000 1.044 15 K CA 1.568 57.870 56.287 0.025 0.000 0.942 15 K CB -0.570 31.937 32.500 0.011 0.000 0.726 15 K HN 0.061 nan 8.250 nan 0.000 0.440 16 S N 0.570 116.278 115.700 0.014 0.000 2.399 16 S HA -0.286 4.184 4.470 -0.000 0.000 0.235 16 S C 1.960 176.586 174.600 0.044 0.000 1.063 16 S CA 1.633 59.845 58.200 0.020 0.000 1.070 16 S CB -0.322 62.881 63.200 0.005 0.000 0.904 16 S HN 0.432 nan 8.310 nan 0.000 0.456 17 A N 1.357 124.210 122.820 0.054 0.000 1.832 17 A HA 0.255 4.575 4.320 -0.000 0.000 0.214 17 A C 2.525 180.224 177.584 0.191 0.000 1.200 17 A CA 1.897 54.010 52.037 0.127 0.000 0.610 17 A CB -1.631 17.443 19.000 0.123 0.000 0.842 17 A HN 0.842 nan 8.150 nan 0.000 0.444 18 A N -0.347 122.613 122.820 0.233 0.000 1.997 18 A HA -0.260 4.060 4.320 -0.000 0.000 0.221 18 A C 2.249 179.892 177.584 0.099 0.000 1.172 18 A CA 2.035 54.188 52.037 0.194 0.000 0.645 18 A CB -0.483 18.625 19.000 0.181 0.000 0.813 18 A HN 0.608 nan 8.150 nan 0.000 0.454 19 R N -0.805 119.742 120.500 0.078 0.000 2.052 19 R HA 0.002 4.342 4.340 -0.000 0.000 0.224 19 R C 2.644 178.969 176.300 0.043 0.000 1.165 19 R CA 1.280 57.409 56.100 0.048 0.000 0.939 19 R CB -0.603 29.719 30.300 0.037 0.000 0.834 19 R HN 0.480 nan 8.270 nan 0.000 0.435 20 S N 0.976 116.704 115.700 0.047 0.000 2.444 20 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 20 S C 1.264 175.889 174.600 0.041 0.000 1.042 20 S CA 1.312 59.536 58.200 0.040 0.000 1.132 20 S CB -0.325 62.900 63.200 0.042 0.000 1.099 20 S HN 0.255 nan 8.310 nan 0.000 0.417 21 S N 0.320 116.054 115.700 0.058 0.000 2.650 21 S HA 0.307 4.777 4.470 -0.000 0.000 0.251 21 S C 1.486 176.102 174.600 0.027 0.000 1.325 21 S CA 0.113 58.342 58.200 0.048 0.000 0.967 21 S CB -0.099 63.146 63.200 0.076 0.000 1.000 21 S HN 0.617 nan 8.310 nan 0.000 0.584 22 G N -0.478 108.323 108.800 0.002 0.000 3.141 22 G HA2 0.394 4.354 3.960 -0.000 0.000 0.218 22 G HA3 0.394 4.354 3.960 -0.000 0.000 0.218 22 G C 0.548 175.416 174.900 -0.053 0.000 1.170 22 G CA -0.018 45.069 45.100 -0.022 0.000 0.769 22 G HN 0.786 nan 8.290 nan 0.000 0.546 23 G N -0.804 107.960 108.800 -0.060 0.000 2.484 23 G HA2 0.427 4.387 3.960 -0.000 0.000 0.235 23 G HA3 0.427 4.387 3.960 -0.000 0.000 0.235 23 G C 0.759 175.605 174.900 -0.090 0.000 1.282 23 G CA 0.410 45.418 45.100 -0.153 0.000 0.857 23 G HN 0.504 nan 8.290 nan 0.000 0.571 24 A N 0.933 123.670 122.820 -0.138 0.000 2.242 24 A HA 0.312 4.631 4.320 -0.000 0.000 0.205 24 A C 2.163 179.717 177.584 -0.050 0.000 1.353 24 A CA 1.137 53.134 52.037 -0.067 0.000 1.005 24 A CB -0.094 18.863 19.000 -0.072 0.000 1.127 24 A HN 1.287 nan 8.150 nan 0.000 0.498 25 V N -3.310 116.521 119.914 -0.138 0.000 2.283 25 V HA -0.171 3.949 4.120 -0.000 0.000 0.243 25 V C 2.096 178.297 176.094 0.178 0.000 1.039 25 V CA 1.528 63.786 62.300 -0.070 0.000 1.016 25 V CB -1.727 29.944 31.823 -0.253 0.000 0.650 25 V HN 0.659 nan 8.190 nan 0.000 0.449 26 W N 1.497 122.789 121.300 -0.014 0.000 2.290 26 W HA -0.185 4.475 4.660 -0.000 0.000 0.323 26 W C 2.632 179.140 176.519 -0.019 0.000 1.260 26 W CA 0.791 58.127 57.345 -0.015 0.000 1.266 26 W CB -0.768 28.686 29.460 -0.010 0.000 1.149 26 W HN 0.437 nan 8.180 nan 0.000 0.482 27 G N -0.901 108.050 108.800 0.251 0.000 2.484 27 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 27 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 27 G C 0.829 175.781 174.900 0.086 0.000 1.130 27 G CA 1.293 46.470 45.100 0.127 0.000 0.784 27 G HN 0.241 nan 8.290 nan 0.000 0.543 28 D N -0.181 120.273 120.400 0.089 0.000 2.103 28 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 28 D C 2.622 178.956 176.300 0.056 0.000 0.978 28 D CA 0.665 54.698 54.000 0.055 0.000 0.829 28 D CB 0.041 40.862 40.800 0.035 0.000 0.981 28 D HN 0.078 nan 8.370 nan 0.000 0.464 29 V N 0.887 120.856 119.914 0.091 0.000 2.343 29 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 29 V C 2.553 178.655 176.094 0.013 0.000 1.051 29 V CA 1.775 64.109 62.300 0.057 0.000 1.036 29 V CB -0.957 30.926 31.823 0.100 0.000 0.654 29 V HN 0.331 nan 8.190 nan 0.000 0.451 30 A N -0.307 122.533 122.820 0.032 0.000 1.948 30 A HA -0.295 4.024 4.320 -0.000 0.000 0.220 30 A C 2.127 179.716 177.584 0.007 0.000 1.177 30 A CA 2.172 54.212 52.037 0.006 0.000 0.636 30 A CB -0.499 18.516 19.000 0.024 0.000 0.815 30 A HN 0.669 nan 8.150 nan 0.000 0.449 31 E N -1.506 118.707 120.200 0.022 0.000 2.358 31 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 31 E C 2.108 178.726 176.600 0.031 0.000 1.010 31 E CA 0.754 57.169 56.400 0.025 0.000 0.856 31 E CB 0.021 29.736 29.700 0.025 0.000 0.795 31 E HN 0.461 nan 8.360 nan 0.000 0.504 32 R N 0.963 121.476 120.500 0.021 0.000 2.156 32 R HA 0.064 4.404 4.340 -0.000 0.000 0.207 32 R C 1.719 178.037 176.300 0.030 0.000 1.040 32 R CA 0.823 56.945 56.100 0.037 0.000 1.013 32 R CB -0.335 29.977 30.300 0.020 0.000 0.931 32 R HN 0.141 nan 8.270 nan 0.000 0.465 33 L N 0.194 121.360 121.223 -0.095 0.000 2.240 33 L HA 0.121 4.461 4.340 -0.000 0.000 0.211 33 L C 2.025 178.932 176.870 0.062 0.000 1.106 33 L CA 0.984 55.660 54.840 -0.274 0.000 0.793 33 L CB -0.299 41.590 42.059 -0.283 0.000 0.927 33 L HN 0.279 nan 8.230 nan 0.000 0.446 34 E N 0.367 120.605 120.200 0.063 0.000 2.338 34 E HA -0.081 4.269 4.350 -0.000 0.000 0.197 34 E C 0.438 177.106 176.600 0.114 0.000 1.007 34 E CA 0.458 56.903 56.400 0.075 0.000 0.849 34 E CB 0.363 30.087 29.700 0.040 0.000 0.774 34 E HN 0.368 nan 8.360 nan 0.000 0.506 35 K N 0.918 121.424 120.400 0.176 0.000 2.090 35 K HA 0.227 4.547 4.320 -0.000 0.000 0.250 35 K C -2.553 174.072 176.600 0.041 0.000 1.004 35 K CA -2.075 54.284 56.287 0.120 0.000 0.919 35 K CB 0.594 33.156 32.500 0.103 0.000 1.045 35 K HN -0.201 nan 8.250 nan 0.000 0.471 36 P HA -0.087 nan 4.420 nan 0.000 0.261 36 P C 0.086 177.103 177.300 -0.471 0.000 1.165 36 P CA 0.585 63.575 63.100 -0.184 0.000 0.759 36 P CB 0.405 32.041 31.700 -0.106 0.000 0.772 37 R N 3.630 123.805 120.500 -0.541 0.000 2.134 37 R HA -0.266 4.074 4.340 -0.000 0.000 0.248 37 R C 2.188 178.237 176.300 -0.419 0.000 1.143 37 R CA 2.246 57.924 56.100 -0.703 0.000 0.957 37 R CB -0.475 29.665 30.300 -0.267 0.000 0.867 37 R HN 0.567 nan 8.270 nan 0.000 0.441 38 R N 0.541 120.909 120.500 -0.221 0.000 2.371 38 R HA -0.100 4.240 4.340 -0.000 0.000 0.226 38 R C 1.537 177.782 176.300 -0.091 0.000 1.132 38 R CA 1.810 57.840 56.100 -0.116 0.000 1.027 38 R CB -0.544 29.711 30.300 -0.076 0.000 0.848 38 R HN 0.324 nan 8.270 nan 0.000 0.479 39 T N -3.401 111.072 114.554 -0.134 0.000 3.023 39 T HA 0.030 4.380 4.350 -0.000 0.000 0.249 39 T C 0.588 175.326 174.700 0.065 0.000 1.050 39 T CA -0.252 61.829 62.100 -0.032 0.000 1.088 39 T CB -0.386 68.474 68.868 -0.012 0.000 0.946 39 T HN 0.383 nan 8.240 nan 0.000 0.480 40 H N 1.936 120.999 119.070 -0.012 0.000 3.038 40 H HA 0.402 4.958 4.556 -0.000 0.000 0.338 40 H C 0.791 176.108 175.328 -0.018 0.000 1.041 40 H CA -0.398 55.639 56.048 -0.017 0.000 1.394 40 H CB 0.391 30.139 29.762 -0.023 0.000 1.357 40 H HN 0.531 nan 8.280 nan 0.000 0.600 41 A N 3.246 126.127 122.820 0.101 0.000 2.462 41 A HA 0.107 4.427 4.320 -0.000 0.000 0.243 41 A C -0.002 177.599 177.584 0.027 0.000 1.076 41 A CA -0.302 51.761 52.037 0.043 0.000 0.773 41 A CB 0.215 19.225 19.000 0.016 0.000 1.010 41 A HN 0.830 nan 8.150 nan 0.000 0.493 42 E N 1.280 121.493 120.200 0.022 0.000 2.279 42 E HA 0.458 4.808 4.350 -0.000 0.000 0.252 42 E C -1.538 175.073 176.600 0.019 0.000 0.894 42 E CA -0.441 55.968 56.400 0.014 0.000 0.785 42 E CB 1.873 31.584 29.700 0.019 0.000 1.237 42 E HN 0.351 nan 8.360 nan 0.000 0.418 43 V N 3.113 123.036 119.914 0.015 0.000 2.540 43 V HA 0.322 4.442 4.120 -0.000 0.000 0.302 43 V C -0.104 176.016 176.094 0.043 0.000 1.035 43 V CA -1.085 61.235 62.300 0.033 0.000 0.873 43 V CB 1.770 33.615 31.823 0.038 0.000 0.992 43 V HN 0.591 nan 8.190 nan 0.000 0.428 44 N N 3.178 121.907 118.700 0.049 0.000 2.487 44 N HA 0.440 5.179 4.740 -0.000 0.000 0.292 44 N C 1.167 176.710 175.510 0.055 0.000 1.108 44 N CA -0.570 52.510 53.050 0.049 0.000 0.956 44 N CB 2.285 40.795 38.487 0.039 0.000 1.176 44 N HN 0.523 nan 8.380 nan 0.000 0.484 45 L N 0.883 122.140 121.223 0.056 0.000 2.089 45 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 45 L C 2.364 179.256 176.870 0.035 0.000 1.079 45 L CA 1.695 56.568 54.840 0.053 0.000 0.758 45 L CB -0.919 41.168 42.059 0.046 0.000 0.891 45 L HN 0.677 nan 8.230 nan 0.000 0.433 46 G N -0.050 108.764 108.800 0.024 0.000 2.505 46 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.220 46 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.220 46 G C 1.799 176.694 174.900 -0.009 0.000 1.145 46 G CA 1.161 46.263 45.100 0.003 0.000 0.761 46 G HN 0.346 nan 8.290 nan 0.000 0.571 47 R N -0.099 120.417 120.500 0.027 0.000 2.075 47 R HA 0.131 4.471 4.340 -0.000 0.000 0.226 47 R C 2.632 178.987 176.300 0.091 0.000 1.114 47 R CA 0.761 56.898 56.100 0.061 0.000 0.972 47 R CB -0.280 30.101 30.300 0.134 0.000 0.869 47 R HN 0.416 nan 8.270 nan 0.000 0.437 48 I N 1.040 121.666 120.570 0.093 0.000 2.127 48 I HA -0.304 3.865 4.170 -0.000 0.000 0.241 48 I C 2.415 178.570 176.117 0.063 0.000 1.075 48 I CA 1.587 62.948 61.300 0.103 0.000 1.334 48 I CB -0.426 37.629 38.000 0.091 0.000 1.040 48 I HN 0.299 nan 8.210 nan 0.000 0.405 49 E N 1.705 121.918 120.200 0.021 0.000 2.026 49 E HA -0.319 4.031 4.350 -0.000 0.000 0.206 49 E C 2.238 178.803 176.600 -0.059 0.000 1.028 49 E CA 1.915 58.309 56.400 -0.012 0.000 0.845 49 E CB -0.435 29.250 29.700 -0.024 0.000 0.772 49 E HN 0.184 nan 8.360 nan 0.000 0.462 50 R N -1.591 118.816 120.500 -0.155 0.000 2.226 50 R HA -0.205 4.135 4.340 -0.000 0.000 0.246 50 R C 1.329 177.357 176.300 -0.454 0.000 1.161 50 R CA 1.856 57.740 56.100 -0.359 0.000 0.997 50 R CB -0.169 29.791 30.300 -0.568 0.000 0.870 50 R HN 0.457 nan 8.270 nan 0.000 0.465 51 Y N -2.119 118.192 120.300 0.018 0.000 2.441 51 Y HA 0.376 4.926 4.550 -0.000 0.000 0.266 51 Y C 0.721 176.633 175.900 0.019 0.000 1.093 51 Y CA -0.311 57.799 58.100 0.017 0.000 1.246 51 Y CB 0.625 39.095 38.460 0.017 0.000 1.262 51 Y HN 0.041 nan 8.280 nan 0.000 0.518 52 A N 1.523 124.441 122.820 0.162 0.000 2.286 52 A HA 0.558 4.878 4.320 -0.000 0.000 0.286 52 A C -0.369 177.260 177.584 0.073 0.000 1.097 52 A CA -0.363 51.740 52.037 0.109 0.000 0.821 52 A CB 0.311 19.367 19.000 0.094 0.000 1.076 52 A HN 0.369 nan 8.150 nan 0.000 0.490 53 Q N 0.994 120.831 119.800 0.062 0.000 2.372 53 Q HA 0.526 4.866 4.340 -0.000 0.000 0.273 53 Q C -0.879 175.142 176.000 0.036 0.000 1.078 53 Q CA -0.792 55.038 55.803 0.044 0.000 0.806 53 Q CB 1.531 30.295 28.738 0.043 0.000 1.332 53 Q HN 0.705 nan 8.270 nan 0.000 0.435 54 E N 1.283 121.498 120.200 0.024 0.000 2.516 54 E HA -0.179 4.171 4.350 -0.000 0.000 0.270 54 E C -0.333 176.271 176.600 0.008 0.000 1.130 54 E CA 0.895 57.304 56.400 0.015 0.000 1.023 54 E CB 0.205 29.909 29.700 0.007 0.000 1.004 54 E HN 0.751 nan 8.360 nan 0.000 0.463 55 D N 0.471 120.869 120.400 -0.003 0.000 3.067 55 D HA -0.219 4.421 4.640 -0.000 0.000 0.216 55 D C -0.223 176.065 176.300 -0.020 0.000 1.162 55 D CA 1.525 55.508 54.000 -0.029 0.000 0.960 55 D CB -0.586 40.178 40.800 -0.060 0.000 1.129 55 D HN 0.535 nan 8.370 nan 0.000 0.408 56 E N 0.559 120.774 120.200 0.024 0.000 2.235 56 E HA 0.251 4.601 4.350 -0.000 0.000 0.252 56 E C -0.879 175.760 176.600 0.066 0.000 0.886 56 E CA -0.325 56.111 56.400 0.061 0.000 0.767 56 E CB 0.832 30.573 29.700 0.069 0.000 1.205 56 E HN -0.176 nan 8.360 nan 0.000 0.421 57 T N 3.213 117.814 114.554 0.077 0.000 2.793 57 T HA 0.042 4.392 4.350 -0.000 0.000 0.289 57 T C 0.168 174.924 174.700 0.094 0.000 0.956 57 T CA -0.108 62.047 62.100 0.090 0.000 1.177 57 T CB 0.410 69.346 68.868 0.113 0.000 0.897 57 T HN 0.215 nan 8.240 nan 0.000 0.533 58 V N 5.332 125.307 119.914 0.102 0.000 2.555 58 V HA 0.222 4.342 4.120 -0.000 0.000 0.286 58 V C 0.281 176.450 176.094 0.124 0.000 1.044 58 V CA -0.281 62.081 62.300 0.103 0.000 1.026 58 V CB 1.303 33.189 31.823 0.106 0.000 0.981 58 V HN 0.637 nan 8.190 nan 0.000 0.480 59 V N 6.022 126.001 119.914 0.108 0.000 2.409 59 V HA 0.339 4.459 4.120 -0.000 0.000 0.290 59 V C -0.264 175.874 176.094 0.074 0.000 1.017 59 V CA -0.541 61.835 62.300 0.126 0.000 0.841 59 V CB 1.896 33.836 31.823 0.195 0.000 1.003 59 V HN 0.574 nan 8.190 nan 0.000 0.426 60 V N 8.124 128.061 119.914 0.038 0.000 2.318 60 V HA 0.330 4.450 4.120 -0.000 0.000 0.271 60 V C -1.787 174.281 176.094 -0.043 0.000 1.030 60 V CA -1.550 60.746 62.300 -0.007 0.000 0.844 60 V CB 1.960 33.759 31.823 -0.040 0.000 1.015 60 V HN 0.735 nan 8.190 nan 0.000 0.460 61 P HA 0.289 nan 4.420 nan 0.000 0.230 61 P C 0.381 177.615 177.300 -0.110 0.000 1.791 61 P CA 0.645 63.705 63.100 -0.067 0.000 1.020 61 P CB 0.683 32.361 31.700 -0.035 0.000 1.977 62 G N 1.022 109.745 108.800 -0.128 0.000 2.667 62 G HA2 0.191 4.151 3.960 -0.000 0.000 0.081 62 G HA3 0.191 4.151 3.960 -0.000 0.000 0.081 62 G C -1.449 173.359 174.900 -0.152 0.000 1.105 62 G CA -0.311 44.722 45.100 -0.111 0.000 1.326 62 G HN 0.385 nan 8.290 nan 0.000 0.603 63 K N -0.349 119.974 120.400 -0.128 0.000 2.508 63 K HA 0.670 4.990 4.320 -0.000 0.000 0.260 63 K C -1.722 174.794 176.600 -0.140 0.000 0.949 63 K CA -0.597 55.578 56.287 -0.186 0.000 0.834 63 K CB 2.667 35.106 32.500 -0.102 0.000 1.365 63 K HN 0.327 nan 8.250 nan 0.000 0.437 64 V N 4.410 124.224 119.914 -0.167 0.000 2.459 64 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 64 V C -0.341 175.790 176.094 0.062 0.000 1.029 64 V CA -0.821 61.472 62.300 -0.010 0.000 0.874 64 V CB 1.284 33.168 31.823 0.102 0.000 0.985 64 V HN 0.622 nan 8.190 nan 0.000 0.438 65 L N 2.952 124.210 121.223 0.059 0.000 2.334 65 L HA 0.554 4.894 4.340 -0.000 0.000 0.273 65 L C 1.590 178.499 176.870 0.065 0.000 1.013 65 L CA -0.512 54.364 54.840 0.059 0.000 0.816 65 L CB 1.580 43.662 42.059 0.039 0.000 1.278 65 L HN 0.747 nan 8.230 nan 0.000 0.431 66 G N 0.600 109.436 108.800 0.059 0.000 2.708 66 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.210 66 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.210 66 G C 0.657 175.579 174.900 0.036 0.000 1.141 66 G CA 0.009 45.138 45.100 0.049 0.000 0.788 66 G HN 0.487 nan 8.290 nan 0.000 0.531 67 S N 0.078 115.798 115.700 0.033 0.000 2.562 67 S HA 0.528 4.998 4.470 -0.000 0.000 0.281 67 S C 0.784 175.398 174.600 0.024 0.000 1.333 67 S CA 0.579 58.794 58.200 0.025 0.000 1.052 67 S CB 0.699 63.913 63.200 0.023 0.000 0.884 67 S HN 1.298 nan 8.310 nan 0.000 0.506 68 G N 1.280 110.090 108.800 0.017 0.000 2.655 68 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.680 68 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.680 68 G C -1.259 173.648 174.900 0.012 0.000 1.302 68 G CA -0.598 44.509 45.100 0.012 0.000 0.872 68 G HN 0.882 nan 8.290 nan 0.000 0.540 69 V N 0.054 119.971 119.914 0.006 0.000 2.823 69 V HA 0.838 4.958 4.120 -0.000 0.000 0.312 69 V C -0.272 175.825 176.094 0.005 0.000 1.072 69 V CA -0.671 61.632 62.300 0.005 0.000 0.937 69 V CB 1.716 33.539 31.823 -0.001 0.000 1.013 69 V HN 1.282 nan 8.190 nan 0.000 0.430 70 L N 2.925 124.153 121.223 0.008 0.000 2.410 70 L HA 0.545 4.885 4.340 -0.000 0.000 0.270 70 L C 0.170 177.043 176.870 0.005 0.000 0.983 70 L CA 0.550 55.395 54.840 0.009 0.000 0.822 70 L CB 2.115 44.186 42.059 0.020 0.000 1.285 70 L HN 0.727 nan 8.230 nan 0.000 0.409 71 Q N 2.354 122.155 119.800 0.002 0.000 2.179 71 Q HA 0.259 4.599 4.340 -0.000 0.000 0.244 71 Q C -0.411 175.590 176.000 0.002 0.000 0.808 71 Q CA -0.178 55.625 55.803 0.000 0.000 0.955 71 Q CB 0.994 29.730 28.738 -0.003 0.000 1.141 71 Q HN 0.506 nan 8.270 nan 0.000 0.485 72 K N 2.226 122.630 120.400 0.006 0.000 2.349 72 K HA 0.013 4.333 4.320 -0.000 0.000 0.289 72 K C -0.375 176.232 176.600 0.012 0.000 1.064 72 K CA -0.040 56.253 56.287 0.010 0.000 0.947 72 K CB 0.587 33.096 32.500 0.015 0.000 1.007 72 K HN -0.022 nan 8.250 nan 0.000 0.478 73 D N 3.656 124.061 120.400 0.008 0.000 2.906 73 D HA -0.043 4.597 4.640 -0.000 0.000 0.237 73 D C 0.225 176.531 176.300 0.011 0.000 1.201 73 D CA -0.195 53.808 54.000 0.006 0.000 0.998 73 D CB -0.289 40.512 40.800 0.002 0.000 1.183 73 D HN 0.247 nan 8.370 nan 0.000 0.436 74 V N -2.059 117.867 119.914 0.020 0.000 3.403 74 V HA 0.572 4.692 4.120 -0.000 0.000 0.305 74 V C 0.572 176.686 176.094 0.033 0.000 1.060 74 V CA -0.621 61.697 62.300 0.031 0.000 1.053 74 V CB 1.539 33.389 31.823 0.044 0.000 1.198 74 V HN 0.081 nan 8.190 nan 0.000 0.447 75 T N 1.385 115.968 114.554 0.048 0.000 2.815 75 T HA 0.605 4.955 4.350 -0.000 0.000 0.289 75 T C -0.546 174.209 174.700 0.093 0.000 1.000 75 T CA -0.255 61.878 62.100 0.055 0.000 0.958 75 T CB 1.127 70.027 68.868 0.053 0.000 0.944 75 T HN 0.714 nan 8.240 nan 0.000 0.442 76 V N 2.539 122.522 119.914 0.115 0.000 2.532 76 V HA 0.894 5.014 4.120 -0.000 0.000 0.295 76 V C 0.143 176.409 176.094 0.286 0.000 1.041 76 V CA -0.948 61.470 62.300 0.197 0.000 0.926 76 V CB 1.451 33.428 31.823 0.256 0.000 0.992 76 V HN 1.013 nan 8.190 nan 0.000 0.457 77 A N 3.180 126.164 122.820 0.274 0.000 2.356 77 A HA 1.014 5.334 4.320 -0.000 0.000 0.310 77 A C -0.302 177.361 177.584 0.132 0.000 1.075 77 A CA -0.031 52.178 52.037 0.286 0.000 0.746 77 A CB 1.703 20.831 19.000 0.213 0.000 1.221 77 A HN 1.640 nan 8.150 nan 0.000 0.443 78 A N 1.122 123.924 122.820 -0.029 0.000 2.588 78 A HA 0.648 4.968 4.320 -0.000 0.000 0.290 78 A C 0.484 177.868 177.584 -0.334 0.000 1.136 78 A CA 0.066 51.898 52.037 -0.342 0.000 0.681 78 A CB -0.017 18.535 19.000 -0.747 0.000 1.282 78 A HN 1.237 nan 8.150 nan 0.000 0.421 79 V N 0.007 119.742 119.914 -0.298 0.000 2.515 79 V HA 0.069 4.189 4.120 -0.000 0.000 0.250 79 V C 0.661 176.625 176.094 -0.216 0.000 1.058 79 V CA 2.649 64.824 62.300 -0.208 0.000 1.064 79 V CB -0.741 30.973 31.823 -0.180 0.000 0.675 79 V HN 0.947 nan 8.190 nan 0.000 0.461 80 D N -2.770 117.395 120.400 -0.392 0.000 2.683 80 D HA 0.430 5.070 4.640 -0.000 0.000 0.246 80 D C -1.630 174.355 176.300 -0.525 0.000 1.238 80 D CA -0.546 53.274 54.000 -0.299 0.000 0.759 80 D CB 1.228 41.974 40.800 -0.090 0.000 1.349 80 D HN -0.072 nan 8.370 nan 0.000 0.426 81 F N 0.714 120.667 119.950 0.005 0.000 2.563 81 F HA 0.531 5.058 4.527 -0.000 0.000 0.316 81 F C 1.006 176.811 175.800 0.009 0.000 1.076 81 F CA -0.885 57.120 58.000 0.009 0.000 0.921 81 F CB 1.816 40.821 39.000 0.009 0.000 1.209 81 F HN 0.281 nan 8.300 nan 0.000 0.462 82 S N 0.526 116.338 115.700 0.187 0.000 2.617 82 S HA 0.360 4.830 4.470 -0.000 0.000 0.255 82 S C 1.255 175.922 174.600 0.112 0.000 1.318 82 S CA -0.127 58.140 58.200 0.112 0.000 0.978 82 S CB 0.574 63.822 63.200 0.081 0.000 0.961 82 S HN 0.902 nan 8.310 nan 0.000 0.582 83 G N 0.118 108.959 108.800 0.068 0.000 2.434 83 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.214 83 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.214 83 G C 1.330 176.254 174.900 0.039 0.000 1.202 83 G CA 1.068 46.197 45.100 0.048 0.000 0.788 83 G HN 0.724 nan 8.290 nan 0.000 0.539 84 T N 1.779 116.356 114.554 0.038 0.000 2.759 84 T HA -0.010 4.340 4.350 -0.000 0.000 0.269 84 T C 2.768 177.491 174.700 0.038 0.000 1.042 84 T CA 1.517 63.635 62.100 0.030 0.000 1.140 84 T CB -0.360 68.525 68.868 0.028 0.000 0.864 84 T HN 0.373 nan 8.240 nan 0.000 0.455 85 A N 1.370 124.231 122.820 0.068 0.000 1.883 85 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 85 A C 2.159 179.777 177.584 0.058 0.000 1.186 85 A CA 1.944 54.038 52.037 0.094 0.000 0.624 85 A CB -0.609 18.493 19.000 0.170 0.000 0.822 85 A HN 0.601 nan 8.150 nan 0.000 0.444 86 E N -1.172 119.046 120.200 0.029 0.000 2.274 86 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 86 E C 1.701 178.249 176.600 -0.086 0.000 0.996 86 E CA 1.335 57.669 56.400 -0.111 0.000 0.840 86 E CB -0.012 29.611 29.700 -0.129 0.000 0.772 86 E HN 0.572 nan 8.360 nan 0.000 0.491 87 T N 0.222 114.756 114.554 -0.033 0.000 2.852 87 T HA 0.005 4.355 4.350 -0.000 0.000 0.256 87 T C 1.581 176.267 174.700 -0.023 0.000 1.038 87 T CA 0.648 62.731 62.100 -0.029 0.000 1.141 87 T CB 0.049 68.910 68.868 -0.012 0.000 0.869 87 T HN 0.087 nan 8.240 nan 0.000 0.439 88 K N 0.734 121.129 120.400 -0.008 0.000 2.148 88 K HA 0.078 4.398 4.320 -0.000 0.000 0.204 88 K C 2.137 178.733 176.600 -0.008 0.000 1.050 88 K CA 0.942 57.228 56.287 -0.002 0.000 0.942 88 K CB -0.223 32.284 32.500 0.012 0.000 0.724 88 K HN 0.333 nan 8.250 nan 0.000 0.446 89 I N 1.441 122.001 120.570 -0.017 0.000 2.163 89 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 89 I C 1.552 177.643 176.117 -0.044 0.000 1.081 89 I CA 1.201 62.486 61.300 -0.026 0.000 1.353 89 I CB -0.244 37.730 38.000 -0.043 0.000 1.054 89 I HN 0.092 nan 8.210 nan 0.000 0.407 90 D N 0.647 121.007 120.400 -0.068 0.000 2.263 90 D HA -0.189 4.451 4.640 -0.000 0.000 0.208 90 D C 2.144 178.422 176.300 -0.037 0.000 0.971 90 D CA 0.946 54.910 54.000 -0.061 0.000 0.867 90 D CB -0.260 40.496 40.800 -0.073 0.000 0.929 90 D HN 0.470 nan 8.370 nan 0.000 0.492 91 Q N -0.111 119.673 119.800 -0.028 0.000 2.291 91 Q HA -0.078 4.262 4.340 -0.000 0.000 0.206 91 Q C 1.862 177.854 176.000 -0.014 0.000 0.976 91 Q CA 1.053 56.845 55.803 -0.018 0.000 0.875 91 Q CB 0.328 29.059 28.738 -0.013 0.000 0.927 91 Q HN 0.378 nan 8.270 nan 0.000 0.450 92 V N -6.724 113.182 119.914 -0.013 0.000 3.411 92 V HA 0.518 4.638 4.120 -0.000 0.000 0.287 92 V C 0.609 176.699 176.094 -0.008 0.000 1.543 92 V CA 0.353 62.648 62.300 -0.008 0.000 1.028 92 V CB 0.799 32.621 31.823 -0.003 0.000 0.840 92 V HN 0.200 nan 8.190 nan 0.000 0.435 93 G N 0.063 108.855 108.800 -0.014 0.000 3.453 93 G HA2 0.560 4.520 3.960 -0.000 0.000 0.165 93 G HA3 0.560 4.520 3.960 -0.000 0.000 0.165 93 G C -1.216 173.668 174.900 -0.026 0.000 1.220 93 G CA 0.349 45.441 45.100 -0.012 0.000 1.305 93 G HN 0.311 nan 8.290 nan 0.000 0.695 94 E N -0.313 119.868 120.200 -0.032 0.000 2.428 94 E HA 0.520 4.870 4.350 -0.000 0.000 0.307 94 E C -0.999 175.550 176.600 -0.084 0.000 0.902 94 E CA -0.644 55.723 56.400 -0.056 0.000 0.799 94 E CB 1.575 31.257 29.700 -0.030 0.000 1.351 94 E HN 0.719 nan 8.360 nan 0.000 0.392 95 A N 3.370 126.072 122.820 -0.197 0.000 2.309 95 A HA 0.580 4.900 4.320 -0.000 0.000 0.290 95 A C -0.605 176.774 177.584 -0.342 0.000 1.206 95 A CA -0.297 51.497 52.037 -0.405 0.000 0.850 95 A CB 0.739 19.238 19.000 -0.835 0.000 1.118 95 A HN 0.284 nan 8.150 nan 0.000 0.523 96 V N 3.023 122.890 119.914 -0.077 0.000 2.588 96 V HA 0.409 4.529 4.120 -0.000 0.000 0.304 96 V C 0.521 176.782 176.094 0.278 0.000 1.042 96 V CA -0.423 61.915 62.300 0.063 0.000 0.877 96 V CB 2.087 33.953 31.823 0.071 0.000 0.996 96 V HN 1.098 nan 8.190 nan 0.000 0.425 97 S N 4.250 120.080 115.700 0.218 0.000 2.562 97 S HA 0.206 4.676 4.470 -0.000 0.000 0.281 97 S C 1.035 175.679 174.600 0.073 0.000 1.333 97 S CA -0.444 57.882 58.200 0.210 0.000 1.052 97 S CB 0.779 64.053 63.200 0.123 0.000 0.884 97 S HN 0.518 nan 8.310 nan 0.000 0.506 98 L N 2.117 123.340 121.223 -0.000 0.000 2.051 98 L HA -0.151 4.189 4.340 -0.000 0.000 0.214 98 L C 2.500 179.253 176.870 -0.196 0.000 1.076 98 L CA 1.979 56.742 54.840 -0.129 0.000 0.758 98 L CB -1.187 40.758 42.059 -0.189 0.000 0.890 98 L HN 0.821 nan 8.230 nan 0.000 0.433 99 E N -0.991 119.131 120.200 -0.130 0.000 2.097 99 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 99 E C 2.239 178.779 176.600 -0.101 0.000 1.000 99 E CA 1.624 57.948 56.400 -0.127 0.000 0.804 99 E CB -0.195 29.462 29.700 -0.071 0.000 0.740 99 E HN 0.580 nan 8.360 nan 0.000 0.454 100 Q N -0.317 119.455 119.800 -0.046 0.000 2.016 100 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 100 Q C 2.327 178.326 176.000 -0.002 0.000 0.978 100 Q CA 1.128 56.923 55.803 -0.013 0.000 0.833 100 Q CB -0.284 28.463 28.738 0.015 0.000 0.895 100 Q HN 0.316 nan 8.270 nan 0.000 0.427 101 A N 1.706 124.530 122.820 0.007 0.000 1.870 101 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 101 A C 2.071 179.716 177.584 0.102 0.000 1.224 101 A CA 1.917 54.013 52.037 0.098 0.000 0.650 101 A CB -1.179 17.885 19.000 0.107 0.000 0.836 101 A HN 0.392 nan 8.150 nan 0.000 0.454 102 I N -0.780 119.628 120.570 -0.269 0.000 2.229 102 I HA -0.333 3.837 4.170 -0.000 0.000 0.250 102 I C 2.632 178.757 176.117 0.014 0.000 1.096 102 I CA 2.155 63.244 61.300 -0.352 0.000 1.358 102 I CB -0.372 37.297 38.000 -0.552 0.000 1.047 102 I HN 0.643 nan 8.210 nan 0.000 0.422 103 E N 0.950 121.154 120.200 0.007 0.000 2.060 103 E HA -0.145 4.205 4.350 -0.000 0.000 0.189 103 E C 1.722 178.372 176.600 0.084 0.000 0.974 103 E CA 0.620 57.045 56.400 0.042 0.000 0.808 103 E CB 0.103 29.809 29.700 0.011 0.000 0.768 103 E HN 0.446 nan 8.360 nan 0.000 0.453 104 N N 1.270 120.025 118.700 0.091 0.000 2.520 104 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 104 N C 0.235 175.823 175.510 0.130 0.000 1.068 104 N CA 0.818 53.925 53.050 0.095 0.000 0.911 104 N CB -0.037 38.501 38.487 0.085 0.000 0.961 104 N HN 0.111 nan 8.380 nan 0.000 0.446 105 N N -0.540 118.282 118.700 0.203 0.000 2.679 105 N HA 0.113 4.853 4.740 -0.000 0.000 0.240 105 N C -2.256 173.461 175.510 0.345 0.000 1.537 105 N CA -1.125 52.056 53.050 0.219 0.000 0.793 105 N CB 0.796 39.400 38.487 0.195 0.000 1.391 105 N HN -0.172 nan 8.380 nan 0.000 0.524 106 P HA -0.144 nan 4.420 nan 0.000 0.216 106 P C 0.497 177.935 177.300 0.231 0.000 1.150 106 P CA 1.257 64.602 63.100 0.409 0.000 0.843 106 P CB 0.510 32.338 31.700 0.213 0.000 0.787 107 E N -0.310 119.929 120.200 0.065 0.000 2.463 107 E HA 0.113 4.463 4.350 -0.000 0.000 0.201 107 E C 1.251 177.699 176.600 -0.254 0.000 1.045 107 E CA 0.698 57.061 56.400 -0.063 0.000 0.872 107 E CB -1.344 28.333 29.700 -0.039 0.000 0.797 107 E HN 0.296 nan 8.360 nan 0.000 0.538 108 G N 1.530 110.098 108.800 -0.387 0.000 2.334 108 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.279 108 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.279 108 G C 0.075 174.696 174.900 -0.464 0.000 0.918 108 G CA 0.560 45.166 45.100 -0.825 0.000 1.314 108 G HN 0.338 nan 8.290 nan 0.000 0.463 109 S N 0.323 115.879 115.700 -0.239 0.000 2.718 109 S HA 0.675 5.145 4.470 -0.000 0.000 0.300 109 S C 0.544 175.099 174.600 -0.075 0.000 1.117 109 S CA -0.311 57.777 58.200 -0.188 0.000 1.002 109 S CB 1.246 64.371 63.200 -0.126 0.000 1.092 109 S HN 0.887 nan 8.310 nan 0.000 0.542 110 H N -1.450 117.570 119.070 -0.084 0.000 2.557 110 H HA -0.123 4.433 4.556 -0.000 0.000 0.319 110 H C -0.447 174.850 175.328 -0.052 0.000 1.102 110 H CA 0.916 56.933 56.048 -0.052 0.000 1.126 110 H CB -1.690 28.055 29.762 -0.028 0.000 1.498 110 H HN 0.646 nan 8.280 nan 0.000 0.411 111 V N 0.780 120.679 119.914 -0.024 0.000 2.656 111 V HA 0.627 4.747 4.120 -0.000 0.000 0.307 111 V C -0.158 175.917 176.094 -0.033 0.000 1.051 111 V CA -0.952 61.328 62.300 -0.033 0.000 0.893 111 V CB 2.483 34.224 31.823 -0.137 0.000 0.999 111 V HN 0.386 nan 8.190 nan 0.000 0.426 112 R N 4.523 125.028 120.500 0.008 0.000 2.514 112 R HA 0.751 5.091 4.340 -0.000 0.000 0.301 112 R C -1.696 174.615 176.300 0.017 0.000 0.962 112 R CA -0.368 55.737 56.100 0.007 0.000 0.882 112 R CB 2.056 32.373 30.300 0.029 0.000 1.143 112 R HN 0.605 nan 8.270 nan 0.000 0.452 113 V N 6.269 126.182 119.914 -0.002 0.000 2.394 113 V HA 0.448 4.568 4.120 -0.000 0.000 0.282 113 V C -0.176 175.916 176.094 -0.005 0.000 1.031 113 V CA -0.640 61.664 62.300 0.007 0.000 0.881 113 V CB 1.275 33.096 31.823 -0.004 0.000 0.982 113 V HN 0.601 nan 8.190 nan 0.000 0.451 114 I N 5.618 126.197 120.570 0.015 0.000 2.646 114 I HA 0.764 4.934 4.170 -0.000 0.000 0.299 114 I C 0.015 176.140 176.117 0.013 0.000 1.036 114 I CA -0.629 60.680 61.300 0.014 0.000 1.074 114 I CB 1.989 40.025 38.000 0.059 0.000 1.258 114 I HN 0.871 nan 8.210 nan 0.000 0.430 115 R N 0.000 120.505 120.500 0.009 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.109 56.100 0.014 0.000 0.921 115 R CB 0.000 30.303 30.300 0.005 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535