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 4tmy_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKRVLIVDDA AFMRMMLKDI ITKAGYEVAG EATNGREAVE KYKELKPDIV DATA SEQUENCE TMDITMPEMN GIDAIKEIMK IDPNAKIIVC SAMGQQAMVI EAIKAGAKDF DATA SEQUENCE IVKPFQPSRV VEALNKVS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.922 174.900 0.036 0.000 0.946 2 G CA 0.000 45.118 45.100 0.030 0.000 0.502 3 K N -0.665 119.760 120.400 0.041 0.000 2.608 3 K HA 0.161 4.482 4.320 0.001 0.000 0.214 3 K C 0.538 177.217 176.600 0.131 0.000 1.469 3 K CA -0.271 56.045 56.287 0.048 0.000 1.012 3 K CB 0.785 33.203 32.500 -0.138 0.000 1.211 3 K HN 0.370 nan 8.250 nan 0.000 0.627 4 R N 1.605 122.154 120.500 0.082 0.000 2.308 4 R HA 0.341 4.682 4.340 0.001 0.000 0.305 4 R C -0.532 175.812 176.300 0.073 0.000 1.053 4 R CA -0.323 55.813 56.100 0.061 0.000 0.957 4 R CB 1.675 31.984 30.300 0.015 0.000 1.022 4 R HN -0.169 nan 8.270 nan 0.000 0.461 5 V N 4.162 124.113 119.914 0.060 0.000 2.628 5 V HA 0.366 4.486 4.120 0.001 0.000 0.306 5 V C -0.589 175.516 176.094 0.017 0.000 1.045 5 V CA -1.030 61.288 62.300 0.031 0.000 0.905 5 V CB 1.948 33.765 31.823 -0.010 0.000 0.997 5 V HN 0.519 nan 8.190 nan 0.000 0.436 6 L N 5.515 126.753 121.223 0.025 0.000 2.318 6 L HA 0.637 4.978 4.340 0.001 0.000 0.277 6 L C -0.681 176.204 176.870 0.024 0.000 1.008 6 L CA 0.192 55.052 54.840 0.034 0.000 0.846 6 L CB 0.853 42.956 42.059 0.073 0.000 1.220 6 L HN 0.556 nan 8.230 nan 0.000 0.423 7 I N 5.834 126.409 120.570 0.009 0.000 2.325 7 I HA 0.344 4.514 4.170 0.001 0.000 0.291 7 I C -0.552 175.581 176.117 0.026 0.000 1.019 7 I CA -0.477 60.825 61.300 0.003 0.000 1.302 7 I CB 1.337 39.329 38.000 -0.014 0.000 1.401 7 I HN 0.301 nan 8.210 nan 0.000 0.485 8 V N 5.442 125.378 119.914 0.036 0.000 2.384 8 V HA 0.578 4.699 4.120 0.001 0.000 0.287 8 V C -0.472 175.658 176.094 0.061 0.000 1.020 8 V CA -0.441 61.887 62.300 0.046 0.000 0.850 8 V CB 1.503 33.352 31.823 0.045 0.000 0.987 8 V HN 0.699 nan 8.190 nan 0.000 0.436 9 D N 3.088 123.525 120.400 0.063 0.000 2.746 9 D HA 0.061 4.701 4.640 0.001 0.000 0.211 9 D C -0.106 176.234 176.300 0.067 0.000 1.242 9 D CA -0.275 53.771 54.000 0.077 0.000 0.790 9 D CB 2.274 43.143 40.800 0.115 0.000 1.744 9 D HN 0.683 nan 8.370 nan 0.000 0.520 10 D N 1.286 121.722 120.400 0.060 0.000 2.363 10 D HA 0.075 4.715 4.640 0.001 0.000 0.226 10 D C 0.080 176.419 176.300 0.065 0.000 1.020 10 D CA -0.172 53.860 54.000 0.053 0.000 0.892 10 D CB 0.215 41.039 40.800 0.041 0.000 0.900 10 D HN 0.284 nan 8.370 nan 0.000 0.531 11 A N 0.292 123.163 122.820 0.085 0.000 2.328 11 A HA 0.639 4.959 4.320 0.001 0.000 0.318 11 A C 1.292 178.966 177.584 0.151 0.000 1.347 11 A CA -0.129 51.978 52.037 0.116 0.000 0.842 11 A CB 1.356 20.421 19.000 0.108 0.000 1.148 11 A HN 0.098 nan 8.150 nan 0.000 0.499 12 A N 2.304 125.214 122.820 0.150 0.000 1.896 12 A HA -0.171 4.149 4.320 0.001 0.000 0.220 12 A C 1.652 179.263 177.584 0.045 0.000 1.206 12 A CA 2.267 54.357 52.037 0.089 0.000 0.647 12 A CB -0.882 18.161 19.000 0.071 0.000 0.828 12 A HN 0.859 nan 8.150 nan 0.000 0.455 13 F N -1.552 118.422 119.950 0.040 0.000 2.091 13 F HA -0.207 4.320 4.527 0.000 0.000 0.299 13 F C 2.460 178.309 175.800 0.082 0.000 1.103 13 F CA 2.234 60.263 58.000 0.048 0.000 1.228 13 F CB -0.419 38.600 39.000 0.033 0.000 0.984 13 F HN 0.159 nan 8.300 nan 0.000 0.477 14 M N -0.406 119.367 119.600 0.288 0.000 2.229 14 M HA -0.137 4.343 4.480 0.001 0.000 0.264 14 M C 2.122 178.588 176.300 0.277 0.000 1.063 14 M CA 1.472 56.946 55.300 0.291 0.000 1.114 14 M CB -0.259 32.470 32.600 0.215 0.000 1.387 14 M HN -0.072 nan 8.290 nan 0.000 0.420 15 R N -1.037 119.553 120.500 0.150 0.000 2.061 15 R HA -0.131 4.209 4.340 0.001 0.000 0.230 15 R C 2.291 178.608 176.300 0.028 0.000 1.140 15 R CA 1.849 57.994 56.100 0.075 0.000 0.940 15 R CB -0.687 29.637 30.300 0.040 0.000 0.839 15 R HN 0.397 nan 8.270 nan 0.000 0.429 16 M N 0.304 119.895 119.600 -0.014 0.000 2.308 16 M HA -0.327 4.153 4.480 0.001 0.000 0.257 16 M C 2.386 178.679 176.300 -0.011 0.000 1.070 16 M CA 1.905 57.168 55.300 -0.062 0.000 1.080 16 M CB -0.150 32.339 32.600 -0.185 0.000 1.274 16 M HN 0.156 nan 8.290 nan 0.000 0.434 17 M N -0.345 119.291 119.600 0.059 0.000 2.110 17 M HA -0.264 4.216 4.480 0.001 0.000 0.257 17 M C 2.234 178.544 176.300 0.016 0.000 1.071 17 M CA 1.950 57.315 55.300 0.109 0.000 1.096 17 M CB -1.435 31.342 32.600 0.294 0.000 1.300 17 M HN 0.406 nan 8.290 nan 0.000 0.411 18 L N 0.339 121.535 121.223 -0.044 0.000 2.012 18 L HA -0.217 4.124 4.340 0.001 0.000 0.210 18 L C 2.457 179.219 176.870 -0.180 0.000 1.073 18 L CA 1.905 56.564 54.840 -0.302 0.000 0.748 18 L CB -0.645 41.139 42.059 -0.460 0.000 0.891 18 L HN 0.285 nan 8.230 nan 0.000 0.431 19 K N -0.811 119.531 120.400 -0.096 0.000 2.160 19 K HA -0.275 4.045 4.320 0.001 0.000 0.206 19 K C 1.737 178.306 176.600 -0.053 0.000 1.047 19 K CA 2.038 58.285 56.287 -0.066 0.000 0.930 19 K CB -0.163 32.311 32.500 -0.044 0.000 0.720 19 K HN 0.435 nan 8.250 nan 0.000 0.450 20 D N 0.013 120.385 120.400 -0.047 0.000 2.162 20 D HA -0.059 4.582 4.640 0.001 0.000 0.203 20 D C 1.832 178.114 176.300 -0.031 0.000 0.967 20 D CA 0.828 54.810 54.000 -0.029 0.000 0.840 20 D CB 0.209 41.001 40.800 -0.013 0.000 0.972 20 D HN 0.177 nan 8.370 nan 0.000 0.482 21 I N 0.330 120.863 120.570 -0.062 0.000 2.162 21 I HA -0.183 3.987 4.170 0.001 0.000 0.238 21 I C 2.403 178.484 176.117 -0.061 0.000 1.076 21 I CA 0.757 62.015 61.300 -0.070 0.000 1.353 21 I CB -0.687 37.237 38.000 -0.125 0.000 1.063 21 I HN 0.095 nan 8.210 nan 0.000 0.408 22 I N 0.995 121.502 120.570 -0.104 0.000 2.091 22 I HA -0.354 3.816 4.170 0.001 0.000 0.239 22 I C 2.779 178.932 176.117 0.060 0.000 1.061 22 I CA 2.023 63.273 61.300 -0.083 0.000 1.317 22 I CB -0.570 37.354 38.000 -0.126 0.000 1.031 22 I HN 0.299 nan 8.210 nan 0.000 0.401 23 T N 0.244 114.815 114.554 0.027 0.000 2.635 23 T HA -0.241 4.109 4.350 0.001 0.000 0.267 23 T C 1.859 176.584 174.700 0.042 0.000 1.040 23 T CA 1.743 63.867 62.100 0.041 0.000 1.156 23 T CB -0.105 68.769 68.868 0.010 0.000 0.863 23 T HN 0.106 nan 8.240 nan 0.000 0.430 24 K N 0.907 121.323 120.400 0.025 0.000 2.280 24 K HA 0.166 4.487 4.320 0.001 0.000 0.202 24 K C 1.855 178.479 176.600 0.040 0.000 1.047 24 K CA 0.793 57.094 56.287 0.023 0.000 0.942 24 K CB -0.186 32.321 32.500 0.013 0.000 0.739 24 K HN 0.308 nan 8.250 nan 0.000 0.457 25 A N -0.967 121.900 122.820 0.078 0.000 2.251 25 A HA 0.330 4.650 4.320 0.001 0.000 0.209 25 A C 1.433 179.091 177.584 0.123 0.000 1.187 25 A CA 0.858 52.966 52.037 0.119 0.000 0.823 25 A CB -0.173 18.926 19.000 0.165 0.000 0.846 25 A HN 0.346 nan 8.150 nan 0.000 0.486 26 G N -2.328 106.522 108.800 0.084 0.000 2.278 26 G HA2 -0.224 3.736 3.960 0.001 0.000 0.210 26 G HA3 -0.224 3.736 3.960 0.001 0.000 0.210 26 G C 0.131 174.990 174.900 -0.068 0.000 1.000 26 G CA -0.008 45.071 45.100 -0.035 0.000 0.635 26 G HN 0.346 nan 8.290 nan 0.000 0.495 27 Y N 1.243 121.525 120.300 -0.030 0.000 2.296 27 Y HA 0.577 5.128 4.550 0.000 0.000 0.343 27 Y C 1.048 176.930 175.900 -0.029 0.000 1.292 27 Y CA -0.000 58.082 58.100 -0.030 0.000 1.490 27 Y CB 0.466 38.905 38.460 -0.035 0.000 1.359 27 Y HN 0.174 nan 8.280 nan 0.000 0.599 28 E N -0.028 120.256 120.200 0.140 0.000 2.179 28 E HA 0.374 4.725 4.350 0.001 0.000 0.275 28 E C -1.362 175.275 176.600 0.062 0.000 0.945 28 E CA -0.664 55.776 56.400 0.066 0.000 0.792 28 E CB 1.449 31.166 29.700 0.029 0.000 1.125 28 E HN 0.310 nan 8.360 nan 0.000 0.397 29 V N 4.456 124.388 119.914 0.030 0.000 2.276 29 V HA 0.031 4.151 4.120 0.001 0.000 0.249 29 V C 1.121 177.220 176.094 0.007 0.000 1.160 29 V CA 0.413 62.721 62.300 0.013 0.000 1.042 29 V CB 0.020 31.842 31.823 -0.002 0.000 1.224 29 V HN 0.886 nan 8.190 nan 0.000 0.496 30 A N 3.749 126.575 122.820 0.010 0.000 1.948 30 A HA 0.239 4.559 4.320 0.001 0.000 0.220 30 A C 1.271 178.853 177.584 -0.003 0.000 1.177 30 A CA 1.691 53.728 52.037 -0.000 0.000 0.636 30 A CB -0.195 18.801 19.000 -0.006 0.000 0.815 30 A HN 1.064 nan 8.150 nan 0.000 0.449 31 G N -2.316 106.485 108.800 0.002 0.000 2.441 31 G HA2 0.518 4.478 3.960 0.001 0.000 0.294 31 G HA3 0.518 4.478 3.960 0.001 0.000 0.294 31 G C -1.748 173.156 174.900 0.008 0.000 1.393 31 G CA -0.634 44.468 45.100 0.004 0.000 0.796 31 G HN 0.180 nan 8.290 nan 0.000 0.494 32 E N -0.969 119.238 120.200 0.011 0.000 2.293 32 E HA 0.648 4.998 4.350 0.001 0.000 0.270 32 E C -0.570 176.043 176.600 0.023 0.000 0.879 32 E CA -0.914 55.495 56.400 0.015 0.000 0.756 32 E CB 2.569 32.275 29.700 0.009 0.000 1.208 32 E HN 0.830 nan 8.360 nan 0.000 0.428 33 A N 0.616 123.454 122.820 0.030 0.000 2.386 33 A HA 0.539 4.860 4.320 0.001 0.000 0.311 33 A C 0.280 177.885 177.584 0.034 0.000 1.068 33 A CA -0.649 51.408 52.037 0.034 0.000 0.743 33 A CB 1.220 20.245 19.000 0.042 0.000 1.258 33 A HN 0.666 nan 8.150 nan 0.000 0.429 34 T N -1.681 112.892 114.554 0.032 0.000 3.092 34 T HA 0.378 4.729 4.350 0.001 0.000 0.258 34 T C 0.118 174.838 174.700 0.032 0.000 1.031 34 T CA 0.359 62.479 62.100 0.033 0.000 0.925 34 T CB -0.936 67.950 68.868 0.030 0.000 1.036 34 T HN 1.196 nan 8.240 nan 0.000 0.544 35 N N -1.433 117.286 118.700 0.031 0.000 3.465 35 N HA 0.371 5.111 4.740 0.001 0.000 0.244 35 N C 0.976 176.501 175.510 0.025 0.000 1.454 35 N CA -0.353 52.713 53.050 0.027 0.000 0.865 35 N CB 0.294 38.794 38.487 0.022 0.000 1.439 35 N HN -0.070 nan 8.380 nan 0.000 0.480 36 G N 0.200 109.011 108.800 0.020 0.000 2.491 36 G HA2 -0.358 3.602 3.960 0.001 0.000 0.218 36 G HA3 -0.358 3.602 3.960 0.001 0.000 0.218 36 G C 1.319 176.229 174.900 0.017 0.000 1.180 36 G CA 1.761 46.870 45.100 0.015 0.000 0.774 36 G HN 0.783 nan 8.290 nan 0.000 0.562 37 R N 0.603 121.113 120.500 0.018 0.000 2.097 37 R HA -0.075 4.265 4.340 0.001 0.000 0.236 37 R C 2.474 178.791 176.300 0.028 0.000 1.135 37 R CA 2.231 58.343 56.100 0.020 0.000 0.934 37 R CB -0.797 29.513 30.300 0.017 0.000 0.846 37 R HN 0.502 nan 8.270 nan 0.000 0.431 38 E N -0.715 119.502 120.200 0.029 0.000 2.085 38 E HA -0.227 4.123 4.350 0.001 0.000 0.194 38 E C 1.855 178.482 176.600 0.046 0.000 0.994 38 E CA 1.284 57.704 56.400 0.034 0.000 0.801 38 E CB -0.213 29.505 29.700 0.030 0.000 0.743 38 E HN 0.517 nan 8.360 nan 0.000 0.453 39 A N 0.435 123.282 122.820 0.045 0.000 1.917 39 A HA -0.198 4.122 4.320 0.001 0.000 0.219 39 A C 2.404 180.039 177.584 0.085 0.000 1.182 39 A CA 1.737 53.810 52.037 0.059 0.000 0.633 39 A CB -0.678 18.346 19.000 0.040 0.000 0.819 39 A HN 0.188 nan 8.150 nan 0.000 0.448 40 V N -0.146 119.805 119.914 0.061 0.000 2.379 40 V HA -0.239 3.881 4.120 0.001 0.000 0.245 40 V C 2.327 178.491 176.094 0.116 0.000 1.044 40 V CA 2.111 64.457 62.300 0.077 0.000 1.036 40 V CB -1.022 30.822 31.823 0.035 0.000 0.664 40 V HN 0.629 nan 8.190 nan 0.000 0.453 41 E N 0.378 120.624 120.200 0.077 0.000 2.038 41 E HA -0.217 4.133 4.350 0.001 0.000 0.195 41 E C 2.343 178.984 176.600 0.069 0.000 1.000 41 E CA 1.288 57.726 56.400 0.063 0.000 0.803 41 E CB -0.195 29.530 29.700 0.041 0.000 0.750 41 E HN 0.507 nan 8.360 nan 0.000 0.448 42 K N 0.375 120.817 120.400 0.071 0.000 2.026 42 K HA -0.196 4.124 4.320 0.001 0.000 0.208 42 K C 2.171 178.811 176.600 0.066 0.000 1.048 42 K CA 1.143 57.463 56.287 0.056 0.000 0.929 42 K CB -0.612 31.919 32.500 0.051 0.000 0.713 42 K HN 0.220 nan 8.250 nan 0.000 0.439 43 Y N 2.664 122.969 120.300 0.007 0.000 2.069 43 Y HA -0.322 4.228 4.550 0.000 0.000 0.278 43 Y C 2.139 178.043 175.900 0.007 0.000 1.175 43 Y CA 2.019 60.124 58.100 0.007 0.000 1.134 43 Y CB -0.063 38.402 38.460 0.008 0.000 0.965 43 Y HN 0.013 nan 8.280 nan 0.000 0.498 44 K N -0.163 120.321 120.400 0.140 0.000 2.057 44 K HA -0.232 4.088 4.320 0.001 0.000 0.207 44 K C 2.010 178.584 176.600 -0.042 0.000 1.049 44 K CA 1.855 58.176 56.287 0.057 0.000 0.931 44 K CB -0.261 32.292 32.500 0.089 0.000 0.714 44 K HN 0.647 nan 8.250 nan 0.000 0.440 45 E N 1.268 121.451 120.200 -0.029 0.000 2.072 45 E HA -0.153 4.198 4.350 0.001 0.000 0.190 45 E C 1.702 178.257 176.600 -0.076 0.000 0.982 45 E CA 1.092 57.468 56.400 -0.040 0.000 0.803 45 E CB -0.236 29.456 29.700 -0.014 0.000 0.755 45 E HN 0.237 nan 8.360 nan 0.000 0.453 46 L N -0.153 121.004 121.223 -0.109 0.000 2.477 46 L HA 0.252 4.592 4.340 0.001 0.000 0.220 46 L C 0.430 177.184 176.870 -0.193 0.000 1.106 46 L CA -0.170 54.597 54.840 -0.120 0.000 0.851 46 L CB -0.295 41.715 42.059 -0.081 0.000 0.994 46 L HN -0.052 nan 8.230 nan 0.000 0.462 47 K N 0.089 120.277 120.400 -0.354 0.000 3.451 47 K HA -0.152 4.168 4.320 0.001 0.000 0.273 47 K C -2.249 174.175 176.600 -0.293 0.000 0.944 47 K CA -0.252 55.776 56.287 -0.431 0.000 0.734 47 K CB -1.445 30.914 32.500 -0.235 0.000 1.437 47 K HN 0.249 nan 8.250 nan 0.000 0.454 48 P HA -0.037 nan 4.420 nan 0.000 0.271 48 P C 0.207 177.485 177.300 -0.038 0.000 1.244 48 P CA -0.061 62.982 63.100 -0.095 0.000 0.793 48 P CB 0.605 32.302 31.700 -0.005 0.000 0.984 49 D N -0.493 119.921 120.400 0.022 0.000 2.201 49 D HA 0.133 4.773 4.640 0.001 0.000 0.209 49 D C 0.795 177.148 176.300 0.089 0.000 0.961 49 D CA 1.146 55.179 54.000 0.054 0.000 0.861 49 D CB 0.392 41.229 40.800 0.062 0.000 0.997 49 D HN 0.307 nan 8.370 nan 0.000 0.486 50 I N 0.482 121.104 120.570 0.087 0.000 2.892 50 I HA 0.321 4.492 4.170 0.001 0.000 0.306 50 I C -0.704 175.459 176.117 0.077 0.000 1.078 50 I CA -0.927 60.417 61.300 0.073 0.000 1.032 50 I CB 3.023 41.040 38.000 0.029 0.000 1.229 50 I HN -0.391 nan 8.210 nan 0.000 0.435 51 V N 1.619 121.573 119.914 0.066 0.000 2.760 51 V HA 0.479 4.599 4.120 0.001 0.000 0.309 51 V C -0.271 175.835 176.094 0.019 0.000 1.077 51 V CA -0.568 61.770 62.300 0.063 0.000 0.910 51 V CB 2.295 34.174 31.823 0.095 0.000 1.008 51 V HN 0.890 nan 8.190 nan 0.000 0.424 52 T N 2.123 116.683 114.554 0.009 0.000 2.823 52 T HA 0.828 5.179 4.350 0.001 0.000 0.279 52 T C -0.742 173.977 174.700 0.032 0.000 0.998 52 T CA -0.603 61.498 62.100 0.002 0.000 0.994 52 T CB 1.564 70.406 68.868 -0.043 0.000 0.960 52 T HN 0.525 nan 8.240 nan 0.000 0.448 53 M N 3.206 122.835 119.600 0.049 0.000 2.197 53 M HA 0.395 4.875 4.480 0.001 0.000 0.301 53 M C -1.101 175.242 176.300 0.072 0.000 0.987 53 M CA -0.470 54.861 55.300 0.053 0.000 0.921 53 M CB 1.664 34.285 32.600 0.034 0.000 1.569 53 M HN 0.813 nan 8.290 nan 0.000 0.431 54 D N 2.959 123.402 120.400 0.072 0.000 2.345 54 D HA 0.227 4.867 4.640 0.001 0.000 0.247 54 D C 0.541 176.871 176.300 0.049 0.000 1.108 54 D CA 0.275 54.319 54.000 0.073 0.000 0.894 54 D CB 0.906 41.749 40.800 0.073 0.000 1.203 54 D HN 0.631 nan 8.370 nan 0.000 0.430 55 I N 1.034 121.629 120.570 0.042 0.000 2.272 55 I HA -0.087 4.083 4.170 0.001 0.000 0.235 55 I C 0.996 177.124 176.117 0.019 0.000 1.071 55 I CA 0.626 61.942 61.300 0.026 0.000 1.374 55 I CB -0.128 37.884 38.000 0.019 0.000 1.121 55 I HN 0.359 nan 8.210 nan 0.000 0.420 56 T N 4.658 119.222 114.554 0.017 0.000 2.775 56 T HA 0.377 4.727 4.350 0.001 0.000 0.287 56 T C -0.223 174.488 174.700 0.017 0.000 0.909 56 T CA 0.402 62.509 62.100 0.012 0.000 1.081 56 T CB -0.355 68.517 68.868 0.007 0.000 0.891 56 T HN 0.091 nan 8.240 nan 0.000 0.544 57 M N 3.406 123.016 119.600 0.016 0.000 2.667 57 M HA 0.520 5.000 4.480 0.001 0.000 0.286 57 M C -2.645 173.664 176.300 0.015 0.000 1.270 57 M CA -2.541 52.771 55.300 0.019 0.000 0.826 57 M CB 1.692 34.306 32.600 0.024 0.000 1.743 57 M HN 0.103 nan 8.290 nan 0.000 0.460 58 P HA 0.291 nan 4.420 nan 0.000 0.276 58 P C -0.295 177.012 177.300 0.012 0.000 1.244 58 P CA 0.096 63.204 63.100 0.013 0.000 0.801 58 P CB 0.656 32.364 31.700 0.014 0.000 1.006 59 E N -1.347 118.859 120.200 0.010 0.000 4.807 59 E HA -0.275 4.075 4.350 0.001 0.000 0.171 59 E C 0.234 176.838 176.600 0.008 0.000 1.266 59 E CA 1.385 57.791 56.400 0.009 0.000 2.327 59 E CB -1.004 28.703 29.700 0.011 0.000 1.829 59 E HN 0.470 nan 8.360 nan 0.000 0.414 60 M N 1.647 121.252 119.600 0.009 0.000 2.238 60 M HA 0.225 4.705 4.480 0.001 0.000 0.278 60 M C -1.033 175.272 176.300 0.008 0.000 1.040 60 M CA -0.581 54.723 55.300 0.007 0.000 0.969 60 M CB 1.534 34.138 32.600 0.006 0.000 1.694 60 M HN 0.215 nan 8.290 nan 0.000 0.472 61 N N 2.744 121.447 118.700 0.005 0.000 2.347 61 N HA 0.408 5.148 4.740 0.001 0.000 0.253 61 N C 0.873 176.386 175.510 0.005 0.000 1.274 61 N CA 0.232 53.286 53.050 0.006 0.000 0.941 61 N CB 0.417 38.906 38.487 0.003 0.000 1.200 61 N HN 0.645 nan 8.380 nan 0.000 0.514 62 G N -0.203 108.602 108.800 0.008 0.000 2.402 62 G HA2 -0.137 3.823 3.960 0.001 0.000 0.216 62 G HA3 -0.137 3.823 3.960 0.001 0.000 0.216 62 G C 1.333 176.232 174.900 -0.002 0.000 1.162 62 G CA 0.691 45.795 45.100 0.007 0.000 0.777 62 G HN 0.598 nan 8.290 nan 0.000 0.539 63 I N 1.544 122.112 120.570 -0.003 0.000 2.151 63 I HA -0.167 4.004 4.170 0.001 0.000 0.243 63 I C 2.171 178.279 176.117 -0.014 0.000 1.080 63 I CA 1.582 62.876 61.300 -0.010 0.000 1.339 63 I CB -0.703 37.291 38.000 -0.010 0.000 1.039 63 I HN 0.108 nan 8.210 nan 0.000 0.409 64 D N 1.202 121.595 120.400 -0.012 0.000 2.117 64 D HA -0.089 4.552 4.640 0.001 0.000 0.198 64 D C 2.314 178.602 176.300 -0.021 0.000 0.982 64 D CA 1.566 55.558 54.000 -0.014 0.000 0.828 64 D CB -0.128 40.666 40.800 -0.009 0.000 0.967 64 D HN 0.320 nan 8.370 nan 0.000 0.464 65 A N 1.128 123.936 122.820 -0.019 0.000 1.908 65 A HA -0.177 4.143 4.320 0.001 0.000 0.218 65 A C 2.389 179.940 177.584 -0.056 0.000 1.181 65 A CA 1.009 53.028 52.037 -0.029 0.000 0.627 65 A CB -0.757 18.232 19.000 -0.017 0.000 0.818 65 A HN 0.203 nan 8.150 nan 0.000 0.445 66 I N -0.695 119.846 120.570 -0.049 0.000 2.127 66 I HA -0.312 3.858 4.170 0.001 0.000 0.241 66 I C 2.522 178.596 176.117 -0.070 0.000 1.075 66 I CA 1.905 63.167 61.300 -0.064 0.000 1.334 66 I CB -0.501 37.476 38.000 -0.038 0.000 1.040 66 I HN 0.341 nan 8.210 nan 0.000 0.405 67 K N 0.501 120.873 120.400 -0.047 0.000 2.044 67 K HA -0.215 4.105 4.320 0.001 0.000 0.210 67 K C 2.121 178.692 176.600 -0.049 0.000 1.049 67 K CA 1.490 57.753 56.287 -0.040 0.000 0.927 67 K CB -0.105 32.378 32.500 -0.027 0.000 0.713 67 K HN 0.279 nan 8.250 nan 0.000 0.443 68 E N 0.617 120.786 120.200 -0.051 0.000 2.051 68 E HA -0.162 4.188 4.350 0.001 0.000 0.192 68 E C 2.124 178.673 176.600 -0.085 0.000 0.991 68 E CA 1.081 57.451 56.400 -0.051 0.000 0.799 68 E CB -0.164 29.514 29.700 -0.036 0.000 0.748 68 E HN 0.332 nan 8.360 nan 0.000 0.449 69 I N 0.870 121.350 120.570 -0.149 0.000 2.286 69 I HA -0.271 3.899 4.170 0.001 0.000 0.248 69 I C 2.440 178.424 176.117 -0.223 0.000 1.115 69 I CA 0.779 61.904 61.300 -0.291 0.000 1.392 69 I CB -0.157 37.524 38.000 -0.532 0.000 1.065 69 I HN 0.089 nan 8.210 nan 0.000 0.418 70 M N 0.125 119.640 119.600 -0.143 0.000 2.117 70 M HA -0.241 4.240 4.480 0.001 0.000 0.262 70 M C 2.305 178.574 176.300 -0.051 0.000 1.065 70 M CA 1.693 56.941 55.300 -0.087 0.000 1.114 70 M CB -1.210 31.354 32.600 -0.059 0.000 1.361 70 M HN 0.152 nan 8.290 nan 0.000 0.408 71 K N 0.346 120.720 120.400 -0.043 0.000 2.103 71 K HA -0.121 4.199 4.320 0.001 0.000 0.207 71 K C 1.887 178.483 176.600 -0.008 0.000 1.048 71 K CA 1.191 57.466 56.287 -0.020 0.000 0.930 71 K CB -0.053 32.437 32.500 -0.018 0.000 0.716 71 K HN 0.242 nan 8.250 nan 0.000 0.444 72 I N -0.212 120.350 120.570 -0.014 0.000 2.333 72 I HA -0.134 4.037 4.170 0.001 0.000 0.246 72 I C 0.420 176.570 176.117 0.055 0.000 1.106 72 I CA 0.690 62.007 61.300 0.029 0.000 1.411 72 I CB 0.246 38.281 38.000 0.058 0.000 1.082 72 I HN 0.086 nan 8.210 nan 0.000 0.420 73 D N -0.135 120.279 120.400 0.024 0.000 2.358 73 D HA 0.199 4.840 4.640 0.001 0.000 0.253 73 D C -2.152 174.157 176.300 0.015 0.000 1.288 73 D CA -1.977 52.063 54.000 0.067 0.000 0.950 73 D CB 1.520 42.446 40.800 0.211 0.000 1.197 73 D HN -0.136 nan 8.370 nan 0.000 0.550 74 P HA 0.079 nan 4.420 nan 0.000 0.242 74 P C 0.188 177.498 177.300 0.017 0.000 1.197 74 P CA 0.483 63.588 63.100 0.008 0.000 0.765 74 P CB 0.274 31.980 31.700 0.010 0.000 0.936 75 N N -0.878 117.844 118.700 0.035 0.000 2.200 75 N HA 0.177 4.917 4.740 0.001 0.000 0.224 75 N C 0.404 175.951 175.510 0.062 0.000 1.179 75 N CA -0.210 52.866 53.050 0.043 0.000 0.877 75 N CB 0.576 39.089 38.487 0.045 0.000 1.072 75 N HN 0.002 nan 8.380 nan 0.000 0.519 76 A N 1.415 124.270 122.820 0.058 0.000 2.520 76 A HA 0.110 4.430 4.320 0.001 0.000 0.235 76 A C 0.266 177.884 177.584 0.055 0.000 1.065 76 A CA 0.430 52.513 52.037 0.077 0.000 0.764 76 A CB 0.214 19.172 19.000 -0.070 0.000 1.002 76 A HN 0.137 nan 8.150 nan 0.000 0.502 77 K N 1.549 122.001 120.400 0.087 0.000 2.404 77 K HA 0.536 4.857 4.320 0.001 0.000 0.257 77 K C -1.246 175.384 176.600 0.049 0.000 1.026 77 K CA 0.342 56.665 56.287 0.060 0.000 0.951 77 K CB 0.932 33.469 32.500 0.062 0.000 1.203 77 K HN 0.601 nan 8.250 nan 0.000 0.446 78 I N 4.823 125.408 120.570 0.025 0.000 2.418 78 I HA 0.401 4.571 4.170 0.001 0.000 0.287 78 I C -0.392 175.740 176.117 0.024 0.000 1.008 78 I CA -0.759 60.551 61.300 0.017 0.000 1.104 78 I CB 1.430 39.427 38.000 -0.006 0.000 1.264 78 I HN 0.349 nan 8.210 nan 0.000 0.438 79 I N 6.460 127.043 120.570 0.021 0.000 2.377 79 I HA 0.411 4.581 4.170 0.001 0.000 0.293 79 I C -0.404 175.749 176.117 0.059 0.000 0.987 79 I CA -0.916 60.403 61.300 0.031 0.000 1.185 79 I CB 2.174 40.166 38.000 -0.013 0.000 1.341 79 I HN 0.241 nan 8.210 nan 0.000 0.455 80 V N 6.225 126.206 119.914 0.112 0.000 2.483 80 V HA 0.375 4.495 4.120 0.001 0.000 0.295 80 V C -0.422 175.780 176.094 0.180 0.000 1.035 80 V CA -0.305 62.072 62.300 0.127 0.000 0.896 80 V CB 1.582 33.474 31.823 0.115 0.000 0.986 80 V HN 0.891 nan 8.190 nan 0.000 0.447 81 C N 5.646 125.041 119.300 0.158 0.000 2.330 81 C HA 0.831 5.291 4.460 0.001 0.000 0.344 81 C C 0.390 175.467 174.990 0.146 0.000 1.273 81 C CA -0.491 58.643 59.018 0.194 0.000 1.879 81 C CB -0.062 27.821 27.740 0.238 0.000 2.376 81 C HN 0.994 nan 8.230 nan 0.000 0.534 82 S N 1.854 117.645 115.700 0.152 0.000 2.588 82 S HA 0.864 5.334 4.470 0.001 0.000 0.275 82 S C -0.474 174.158 174.600 0.053 0.000 1.130 82 S CA -0.442 57.810 58.200 0.088 0.000 0.855 82 S CB 1.313 64.557 63.200 0.073 0.000 1.116 82 S HN 1.154 nan 8.310 nan 0.000 0.472 83 A N 2.384 125.211 122.820 0.011 0.000 2.251 83 A HA 0.685 5.005 4.320 0.001 0.000 0.278 83 A C 0.555 178.144 177.584 0.009 0.000 1.206 83 A CA -0.775 51.254 52.037 -0.015 0.000 0.822 83 A CB -0.130 18.854 19.000 -0.026 0.000 1.187 83 A HN 0.911 nan 8.150 nan 0.000 0.504 84 M N -0.516 119.084 119.600 0.000 0.000 2.274 84 M HA 0.465 4.945 4.480 0.001 0.000 0.344 84 M C 1.228 177.527 176.300 -0.002 0.000 1.161 84 M CA 0.780 56.087 55.300 0.012 0.000 1.126 84 M CB 0.595 33.202 32.600 0.011 0.000 1.522 84 M HN 1.371 nan 8.290 nan 0.000 0.461 85 G N 0.838 109.635 108.800 -0.005 0.000 2.205 85 G HA2 -0.265 3.696 3.960 0.001 0.000 0.261 85 G HA3 -0.265 3.696 3.960 0.001 0.000 0.261 85 G C 0.523 175.406 174.900 -0.028 0.000 0.980 85 G CA 0.057 45.146 45.100 -0.017 0.000 0.632 85 G HN 0.760 nan 8.290 nan 0.000 0.533 86 Q N -0.003 119.780 119.800 -0.029 0.000 2.259 86 Q HA 0.238 4.578 4.340 0.001 0.000 0.228 86 Q C 2.040 177.998 176.000 -0.070 0.000 0.909 86 Q CA 0.123 55.904 55.803 -0.037 0.000 0.948 86 Q CB -0.000 28.724 28.738 -0.022 0.000 1.041 86 Q HN 0.748 nan 8.270 nan 0.000 0.445 87 Q N 0.170 119.921 119.800 -0.081 0.000 2.135 87 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 87 Q C 1.963 177.892 176.000 -0.119 0.000 0.981 87 Q CA 1.609 57.337 55.803 -0.125 0.000 0.856 87 Q CB 0.022 28.698 28.738 -0.104 0.000 0.902 87 Q HN 0.525 nan 8.270 nan 0.000 0.425 88 A N -0.106 122.666 122.820 -0.079 0.000 2.015 88 A HA -0.154 4.167 4.320 0.001 0.000 0.219 88 A C 1.883 179.427 177.584 -0.067 0.000 1.163 88 A CA 1.167 53.165 52.037 -0.066 0.000 0.646 88 A CB -0.318 18.655 19.000 -0.046 0.000 0.806 88 A HN 0.331 nan 8.150 nan 0.000 0.448 89 M N -0.905 118.655 119.600 -0.066 0.000 2.236 89 M HA -0.065 4.415 4.480 0.001 0.000 0.266 89 M C 1.953 178.209 176.300 -0.073 0.000 1.070 89 M CA 0.957 56.224 55.300 -0.055 0.000 1.137 89 M CB -0.270 32.307 32.600 -0.037 0.000 1.378 89 M HN 0.190 nan 8.290 nan 0.000 0.426 90 V N 0.837 120.678 119.914 -0.122 0.000 2.332 90 V HA -0.263 3.857 4.120 0.001 0.000 0.248 90 V C 2.216 178.216 176.094 -0.157 0.000 1.055 90 V CA 1.720 63.911 62.300 -0.181 0.000 1.038 90 V CB -0.717 30.871 31.823 -0.392 0.000 0.651 90 V HN 0.457 nan 8.190 nan 0.000 0.450 91 I N -0.370 120.114 120.570 -0.144 0.000 2.264 91 I HA -0.206 3.964 4.170 0.001 0.000 0.248 91 I C 2.625 178.705 176.117 -0.062 0.000 1.111 91 I CA 1.465 62.705 61.300 -0.099 0.000 1.382 91 I CB -0.415 37.535 38.000 -0.084 0.000 1.060 91 I HN 0.364 nan 8.210 nan 0.000 0.418 92 E N 0.820 120.987 120.200 -0.054 0.000 2.152 92 E HA -0.115 4.235 4.350 0.001 0.000 0.192 92 E C 2.309 178.892 176.600 -0.027 0.000 0.983 92 E CA 1.172 57.550 56.400 -0.036 0.000 0.818 92 E CB 0.041 29.722 29.700 -0.031 0.000 0.758 92 E HN 0.489 nan 8.360 nan 0.000 0.467 93 A N 1.171 123.974 122.820 -0.028 0.000 1.930 93 A HA -0.065 4.255 4.320 0.001 0.000 0.215 93 A C 2.165 179.746 177.584 -0.005 0.000 1.176 93 A CA 0.549 52.579 52.037 -0.012 0.000 0.632 93 A CB -0.324 18.675 19.000 -0.001 0.000 0.819 93 A HN 0.091 nan 8.150 nan 0.000 0.445 94 I N -0.596 119.968 120.570 -0.011 0.000 2.163 94 I HA -0.236 3.934 4.170 0.001 0.000 0.240 94 I C 2.422 178.539 176.117 -0.001 0.000 1.081 94 I CA 1.543 62.846 61.300 0.004 0.000 1.353 94 I CB -0.600 37.400 38.000 0.001 0.000 1.054 94 I HN 0.291 nan 8.210 nan 0.000 0.407 95 K N 0.968 121.361 120.400 -0.012 0.000 2.127 95 K HA -0.213 4.108 4.320 0.001 0.000 0.208 95 K C 2.082 178.676 176.600 -0.010 0.000 1.047 95 K CA 1.799 58.080 56.287 -0.011 0.000 0.927 95 K CB -0.207 32.283 32.500 -0.017 0.000 0.716 95 K HN 0.358 nan 8.250 nan 0.000 0.450 96 A N -0.746 122.067 122.820 -0.012 0.000 2.067 96 A HA 0.086 4.406 4.320 0.001 0.000 0.217 96 A C 1.596 179.171 177.584 -0.015 0.000 1.156 96 A CA 1.666 53.695 52.037 -0.014 0.000 0.683 96 A CB 0.042 19.032 19.000 -0.017 0.000 0.808 96 A HN 0.498 nan 8.150 nan 0.000 0.455 97 G N -2.080 106.715 108.800 -0.009 0.000 4.003 97 G HA2 0.332 4.292 3.960 0.001 0.000 0.204 97 G HA3 0.332 4.292 3.960 0.001 0.000 0.204 97 G C 0.556 175.457 174.900 0.003 0.000 1.077 97 G CA 0.010 45.105 45.100 -0.009 0.000 0.872 97 G HN 1.342 nan 8.290 nan 0.000 0.350 98 A N 1.435 124.260 122.820 0.009 0.000 2.608 98 A HA 0.348 4.669 4.320 0.001 0.000 0.239 98 A C 1.511 179.122 177.584 0.045 0.000 1.018 98 A CA 1.331 53.385 52.037 0.029 0.000 0.766 98 A CB 0.248 19.275 19.000 0.046 0.000 0.928 98 A HN 0.348 nan 8.150 nan 0.000 0.512 99 K N 0.712 121.140 120.400 0.046 0.000 2.167 99 K HA 0.011 4.331 4.320 0.001 0.000 0.203 99 K C 0.144 176.791 176.600 0.078 0.000 1.052 99 K CA 1.078 57.395 56.287 0.050 0.000 0.956 99 K CB 0.035 32.556 32.500 0.035 0.000 0.735 99 K HN 0.874 nan 8.250 nan 0.000 0.451 100 D N -1.610 118.852 120.400 0.104 0.000 2.792 100 D HA 0.292 4.932 4.640 0.001 0.000 0.335 100 D C -1.604 174.843 176.300 0.246 0.000 1.353 100 D CA -0.664 53.435 54.000 0.165 0.000 0.839 100 D CB 0.903 41.723 40.800 0.032 0.000 1.396 100 D HN -0.132 nan 8.370 nan 0.000 0.479 101 F N -0.155 119.803 119.950 0.013 0.000 2.664 101 F HA 0.788 5.315 4.527 0.001 0.000 0.317 101 F C -1.149 174.672 175.800 0.036 0.000 1.108 101 F CA -1.147 56.867 58.000 0.023 0.000 0.957 101 F CB 0.969 39.982 39.000 0.022 0.000 1.365 101 F HN 0.319 nan 8.300 nan 0.000 0.475 102 I N 0.337 120.869 120.570 -0.063 0.000 2.722 102 I HA 0.772 4.942 4.170 0.001 0.000 0.295 102 I C -1.335 174.875 176.117 0.155 0.000 1.161 102 I CA -1.366 59.886 61.300 -0.079 0.000 1.032 102 I CB 1.944 39.943 38.000 -0.001 0.000 1.244 102 I HN 0.573 nan 8.210 nan 0.000 0.421 103 V N 3.424 123.409 119.914 0.118 0.000 2.904 103 V HA 0.449 4.570 4.120 0.001 0.000 0.305 103 V C 0.198 176.284 176.094 -0.013 0.000 1.067 103 V CA -0.648 61.717 62.300 0.109 0.000 1.044 103 V CB 1.173 33.052 31.823 0.094 0.000 1.050 103 V HN 0.714 nan 8.190 nan 0.000 0.475 104 K N 3.039 123.350 120.400 -0.150 0.000 2.164 104 K HA 0.570 4.890 4.320 0.001 0.000 0.258 104 K C -2.627 173.826 176.600 -0.245 0.000 0.951 104 K CA -1.600 54.425 56.287 -0.437 0.000 0.844 104 K CB 1.637 33.878 32.500 -0.432 0.000 1.099 104 K HN 0.534 nan 8.250 nan 0.000 0.435 105 P HA 0.185 nan 4.420 nan 0.000 0.281 105 P C -0.754 176.376 177.300 -0.283 0.000 1.249 105 P CA -0.492 62.365 63.100 -0.405 0.000 0.810 105 P CB 0.409 31.996 31.700 -0.188 0.000 1.008 106 F N 0.109 120.066 119.950 0.012 0.000 2.628 106 F HA 0.111 4.638 4.527 0.000 0.000 0.346 106 F C 1.413 177.210 175.800 -0.004 0.000 1.188 106 F CA 0.689 58.688 58.000 -0.001 0.000 1.376 106 F CB -0.264 38.733 39.000 -0.005 0.000 1.104 106 F HN 0.312 nan 8.300 nan 0.000 0.616 107 Q N 2.208 122.133 119.800 0.207 0.000 2.695 107 Q HA 0.249 4.590 4.340 0.001 0.000 0.246 107 Q C -1.938 174.101 176.000 0.065 0.000 0.961 107 Q CA -1.681 54.181 55.803 0.098 0.000 0.708 107 Q CB 1.689 30.461 28.738 0.057 0.000 1.282 107 Q HN 0.178 nan 8.270 nan 0.000 0.482 108 P HA -0.348 nan 4.420 nan 0.000 0.220 108 P C 1.255 178.552 177.300 -0.005 0.000 1.155 108 P CA 2.095 65.202 63.100 0.010 0.000 0.880 108 P CB 0.206 31.915 31.700 0.015 0.000 0.790 109 S N -0.797 114.905 115.700 0.005 0.000 2.353 109 S HA -0.193 4.277 4.470 0.001 0.000 0.222 109 S C 2.009 176.599 174.600 -0.016 0.000 1.035 109 S CA 0.975 59.173 58.200 -0.002 0.000 1.025 109 S CB -0.943 62.259 63.200 0.003 0.000 0.902 109 S HN 0.034 nan 8.310 nan 0.000 0.440 110 R N 1.109 121.599 120.500 -0.016 0.000 2.066 110 R HA 0.044 4.384 4.340 0.001 0.000 0.232 110 R C 2.537 178.799 176.300 -0.063 0.000 1.131 110 R CA 1.357 57.434 56.100 -0.038 0.000 0.955 110 R CB -1.554 28.729 30.300 -0.029 0.000 0.851 110 R HN 0.468 nan 8.270 nan 0.000 0.432 111 V N 1.073 120.955 119.914 -0.055 0.000 2.324 111 V HA -0.219 3.902 4.120 0.001 0.000 0.250 111 V C 2.620 178.631 176.094 -0.138 0.000 1.060 111 V CA 1.721 63.952 62.300 -0.115 0.000 1.042 111 V CB -0.618 31.105 31.823 -0.168 0.000 0.650 111 V HN 0.051 nan 8.190 nan 0.000 0.450 112 V N -0.353 119.505 119.914 -0.093 0.000 2.307 112 V HA -0.276 3.845 4.120 0.001 0.000 0.245 112 V C 2.477 178.546 176.094 -0.043 0.000 1.045 112 V CA 2.307 64.567 62.300 -0.067 0.000 1.024 112 V CB -0.437 31.382 31.823 -0.007 0.000 0.651 112 V HN 0.671 nan 8.190 nan 0.000 0.449 113 E N 0.129 120.308 120.200 -0.035 0.000 2.048 113 E HA -0.307 4.043 4.350 0.001 0.000 0.202 113 E C 2.225 178.800 176.600 -0.041 0.000 1.021 113 E CA 1.876 58.261 56.400 -0.026 0.000 0.825 113 E CB -0.366 29.313 29.700 -0.035 0.000 0.756 113 E HN 0.545 nan 8.360 nan 0.000 0.454 114 A N 0.669 123.442 122.820 -0.078 0.000 1.869 114 A HA -0.247 4.073 4.320 0.001 0.000 0.218 114 A C 2.163 179.696 177.584 -0.085 0.000 1.203 114 A CA 1.864 53.845 52.037 -0.094 0.000 0.638 114 A CB -1.020 17.899 19.000 -0.135 0.000 0.831 114 A HN 0.356 nan 8.150 nan 0.000 0.450 115 L N 0.666 121.806 121.223 -0.138 0.000 2.043 115 L HA -0.237 4.104 4.340 0.001 0.000 0.212 115 L C 2.250 179.116 176.870 -0.007 0.000 1.075 115 L CA 2.076 56.803 54.840 -0.187 0.000 0.752 115 L CB -0.915 40.821 42.059 -0.538 0.000 0.891 115 L HN 0.478 nan 8.230 nan 0.000 0.432 116 N N -0.616 118.116 118.700 0.053 0.000 2.135 116 N HA -0.145 4.595 4.740 0.001 0.000 0.186 116 N C 1.701 177.247 175.510 0.060 0.000 1.027 116 N CA 1.001 54.118 53.050 0.112 0.000 0.849 116 N CB -0.203 38.346 38.487 0.104 0.000 1.002 116 N HN 0.409 nan 8.380 nan 0.000 0.425 117 K N 1.017 121.432 120.400 0.025 0.000 2.074 117 K HA -0.066 4.254 4.320 0.001 0.000 0.209 117 K C 1.970 178.584 176.600 0.024 0.000 1.048 117 K CA 0.768 57.065 56.287 0.017 0.000 0.926 117 K CB -0.499 32.001 32.500 0.001 0.000 0.713 117 K HN -0.024 nan 8.250 nan 0.000 0.444 118 V N 1.828 121.754 119.914 0.020 0.000 2.867 118 V HA -0.154 3.967 4.120 0.001 0.000 0.260 118 V C 0.978 177.100 176.094 0.047 0.000 1.099 118 V CA 1.069 63.385 62.300 0.027 0.000 1.122 118 V CB -0.224 31.606 31.823 0.012 0.000 0.708 118 V HN 0.225 nan 8.190 nan 0.000 0.490 119 S N 0.000 115.739 115.700 0.065 0.000 2.498 119 S HA 0.000 4.470 4.470 0.001 0.000 0.327 119 S CA 0.000 58.242 58.200 0.070 0.000 1.107 119 S CB 0.000 63.259 63.200 0.098 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517