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 1tmy_1_A 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 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.929 174.900 0.049 0.000 0.946 2 G CA 0.000 45.113 45.100 0.021 0.000 0.502 3 K N 0.256 120.681 120.400 0.042 0.000 2.554 3 K HA 0.202 4.523 4.320 0.002 0.000 0.211 3 K C 0.575 177.258 176.600 0.139 0.000 1.226 3 K CA -0.248 56.094 56.287 0.092 0.000 1.025 3 K CB 1.302 33.740 32.500 -0.104 0.000 1.021 3 K HN 0.313 nan 8.250 nan 0.000 0.600 4 R N 1.082 121.621 120.500 0.065 0.000 2.297 4 R HA 0.439 4.780 4.340 0.002 0.000 0.308 4 R C -0.271 176.044 176.300 0.026 0.000 1.029 4 R CA -0.413 55.707 56.100 0.034 0.000 0.929 4 R CB 1.587 31.882 30.300 -0.009 0.000 1.046 4 R HN -0.259 nan 8.270 nan 0.000 0.461 5 V N 4.495 124.421 119.914 0.020 0.000 2.604 5 V HA 0.364 4.486 4.120 0.002 0.000 0.305 5 V C -0.392 175.693 176.094 -0.015 0.000 1.043 5 V CA -0.902 61.396 62.300 -0.003 0.000 0.888 5 V CB 2.067 33.872 31.823 -0.029 0.000 0.995 5 V HN 0.611 nan 8.190 nan 0.000 0.429 6 L N 5.495 126.714 121.223 -0.007 0.000 2.298 6 L HA 0.621 4.962 4.340 0.002 0.000 0.284 6 L C -0.979 175.894 176.870 0.004 0.000 1.013 6 L CA -0.484 54.358 54.840 0.003 0.000 0.824 6 L CB 1.217 43.294 42.059 0.031 0.000 1.221 6 L HN 0.592 nan 8.230 nan 0.000 0.418 7 I N 5.343 125.908 120.570 -0.009 0.000 2.331 7 I HA 0.285 4.456 4.170 0.002 0.000 0.292 7 I C -0.466 175.654 176.117 0.006 0.000 0.998 7 I CA -0.475 60.815 61.300 -0.018 0.000 1.267 7 I CB 1.758 39.734 38.000 -0.039 0.000 1.386 7 I HN 0.243 nan 8.210 nan 0.000 0.476 8 V N 5.804 125.728 119.914 0.017 0.000 2.378 8 V HA 0.550 4.671 4.120 0.002 0.000 0.288 8 V C -0.565 175.553 176.094 0.040 0.000 1.016 8 V CA -0.411 61.907 62.300 0.030 0.000 0.840 8 V CB 1.493 33.337 31.823 0.036 0.000 0.994 8 V HN 0.679 nan 8.190 nan 0.000 0.431 9 D N 2.677 123.101 120.400 0.041 0.000 2.787 9 D HA 0.111 4.752 4.640 0.002 0.000 0.215 9 D C 0.053 176.380 176.300 0.045 0.000 1.246 9 D CA -0.263 53.768 54.000 0.052 0.000 0.798 9 D CB 2.496 43.340 40.800 0.073 0.000 1.649 9 D HN 0.615 nan 8.370 nan 0.000 0.507 10 D N 0.944 121.370 120.400 0.044 0.000 2.234 10 D HA 0.012 4.653 4.640 0.002 0.000 0.205 10 D C 0.679 177.008 176.300 0.047 0.000 0.962 10 D CA 0.013 54.037 54.000 0.039 0.000 0.855 10 D CB 0.067 40.887 40.800 0.033 0.000 0.951 10 D HN 0.296 nan 8.370 nan 0.000 0.500 11 A N 0.642 123.497 122.820 0.058 0.000 2.347 11 A HA 0.559 4.880 4.320 0.002 0.000 0.287 11 A C 1.476 179.112 177.584 0.086 0.000 1.199 11 A CA 0.154 52.238 52.037 0.077 0.000 0.851 11 A CB 0.873 19.927 19.000 0.091 0.000 1.118 11 A HN 0.183 nan 8.150 nan 0.000 0.525 12 A N 2.941 125.818 122.820 0.094 0.000 1.892 12 A HA -0.136 4.185 4.320 0.002 0.000 0.218 12 A C 1.787 179.442 177.584 0.118 0.000 1.188 12 A CA 2.058 54.152 52.037 0.095 0.000 0.631 12 A CB -0.698 18.359 19.000 0.096 0.000 0.822 12 A HN 1.160 nan 8.150 nan 0.000 0.447 13 F N -0.570 119.405 119.950 0.041 0.000 2.134 13 F HA -0.137 4.392 4.527 0.004 0.000 0.299 13 F C 2.110 177.958 175.800 0.081 0.000 1.097 13 F CA 2.052 60.081 58.000 0.050 0.000 1.264 13 F CB -0.333 38.690 39.000 0.038 0.000 1.001 13 F HN 0.194 nan 8.300 nan 0.000 0.479 14 M N 0.245 119.812 119.600 -0.056 0.000 2.159 14 M HA -0.133 4.348 4.480 0.002 0.000 0.263 14 M C 2.240 178.511 176.300 -0.049 0.000 1.063 14 M CA 1.480 56.760 55.300 -0.033 0.000 1.110 14 M CB -0.483 32.187 32.600 0.117 0.000 1.374 14 M HN -0.009 nan 8.290 nan 0.000 0.411 15 R N -0.950 119.524 120.500 -0.043 0.000 2.066 15 R HA -0.099 4.242 4.340 0.002 0.000 0.232 15 R C 2.188 178.423 176.300 -0.107 0.000 1.131 15 R CA 1.779 57.849 56.100 -0.050 0.000 0.955 15 R CB -0.500 29.793 30.300 -0.011 0.000 0.851 15 R HN 0.422 nan 8.270 nan 0.000 0.432 16 M N 0.174 119.694 119.600 -0.133 0.000 2.082 16 M HA -0.251 4.230 4.480 0.002 0.000 0.258 16 M C 2.540 178.709 176.300 -0.219 0.000 1.069 16 M CA 1.862 57.078 55.300 -0.141 0.000 1.102 16 M CB -0.442 32.104 32.600 -0.091 0.000 1.336 16 M HN 0.179 nan 8.290 nan 0.000 0.404 17 M N 0.591 119.939 119.600 -0.420 0.000 2.059 17 M HA -0.207 4.274 4.480 0.002 0.000 0.259 17 M C 1.960 178.130 176.300 -0.217 0.000 1.072 17 M CA 1.757 56.832 55.300 -0.375 0.000 1.117 17 M CB -0.378 31.865 32.600 -0.595 0.000 1.320 17 M HN 0.150 nan 8.290 nan 0.000 0.408 18 L N 0.584 121.663 121.223 -0.240 0.000 2.042 18 L HA -0.187 4.154 4.340 0.002 0.000 0.210 18 L C 2.382 179.121 176.870 -0.220 0.000 1.076 18 L CA 2.097 56.732 54.840 -0.342 0.000 0.749 18 L CB -1.045 40.785 42.059 -0.382 0.000 0.893 18 L HN 0.480 nan 8.230 nan 0.000 0.432 19 K N -0.699 119.607 120.400 -0.156 0.000 2.063 19 K HA -0.261 4.060 4.320 0.002 0.000 0.208 19 K C 1.905 178.458 176.600 -0.079 0.000 1.048 19 K CA 1.904 58.131 56.287 -0.100 0.000 0.928 19 K CB -0.232 32.224 32.500 -0.074 0.000 0.713 19 K HN 0.388 nan 8.250 nan 0.000 0.442 20 D N 0.330 120.678 120.400 -0.086 0.000 2.092 20 D HA -0.172 4.469 4.640 0.002 0.000 0.193 20 D C 1.819 178.089 176.300 -0.050 0.000 0.994 20 D CA 1.697 55.665 54.000 -0.054 0.000 0.828 20 D CB -0.022 40.746 40.800 -0.054 0.000 0.963 20 D HN 0.296 nan 8.370 nan 0.000 0.450 21 I N 0.125 120.646 120.570 -0.082 0.000 2.226 21 I HA -0.222 3.950 4.170 0.002 0.000 0.245 21 I C 2.386 178.466 176.117 -0.061 0.000 1.100 21 I CA 0.715 61.969 61.300 -0.077 0.000 1.374 21 I CB -0.203 37.715 38.000 -0.137 0.000 1.057 21 I HN 0.158 nan 8.210 nan 0.000 0.413 22 I N 0.184 120.702 120.570 -0.086 0.000 2.226 22 I HA -0.277 3.894 4.170 0.002 0.000 0.245 22 I C 2.471 178.622 176.117 0.056 0.000 1.100 22 I CA 1.550 62.823 61.300 -0.045 0.000 1.374 22 I CB -0.416 37.531 38.000 -0.089 0.000 1.057 22 I HN 0.217 nan 8.210 nan 0.000 0.413 23 T N 0.265 114.830 114.554 0.019 0.000 2.904 23 T HA -0.128 4.223 4.350 0.002 0.000 0.267 23 T C 1.839 176.556 174.700 0.030 0.000 1.059 23 T CA 1.027 63.146 62.100 0.031 0.000 1.137 23 T CB -0.069 68.803 68.868 0.006 0.000 0.879 23 T HN 0.267 nan 8.240 nan 0.000 0.467 24 K N 1.037 121.449 120.400 0.020 0.000 2.283 24 K HA 0.126 4.447 4.320 0.002 0.000 0.202 24 K C 1.899 178.520 176.600 0.035 0.000 1.048 24 K CA 0.793 57.091 56.287 0.019 0.000 0.948 24 K CB 0.021 32.526 32.500 0.009 0.000 0.742 24 K HN 0.216 nan 8.250 nan 0.000 0.458 25 A N 0.121 122.986 122.820 0.075 0.000 2.379 25 A HA 0.292 4.613 4.320 0.002 0.000 0.236 25 A C 1.150 178.802 177.584 0.114 0.000 1.272 25 A CA 0.520 52.628 52.037 0.119 0.000 0.886 25 A CB -0.129 18.987 19.000 0.192 0.000 0.962 25 A HN 0.352 nan 8.150 nan 0.000 0.504 26 G N -2.059 106.766 108.800 0.041 0.000 2.157 26 G HA2 -0.293 3.668 3.960 0.002 0.000 0.248 26 G HA3 -0.293 3.668 3.960 0.002 0.000 0.248 26 G C 0.010 174.794 174.900 -0.192 0.000 0.979 26 G CA 0.475 45.524 45.100 -0.085 0.000 0.650 26 G HN 0.438 nan 8.290 nan 0.000 0.529 27 Y N 1.100 121.378 120.300 -0.037 0.000 2.480 27 Y HA 0.601 5.150 4.550 -0.002 0.000 0.323 27 Y C 0.907 176.785 175.900 -0.038 0.000 1.267 27 Y CA -0.366 57.711 58.100 -0.038 0.000 1.336 27 Y CB 0.786 39.218 38.460 -0.046 0.000 1.361 27 Y HN 0.396 nan 8.280 nan 0.000 0.518 28 E N -0.768 119.503 120.200 0.118 0.000 2.288 28 E HA 0.600 4.951 4.350 0.002 0.000 0.268 28 E C -1.848 174.776 176.600 0.039 0.000 0.885 28 E CA -1.067 55.363 56.400 0.049 0.000 0.767 28 E CB 2.174 31.881 29.700 0.011 0.000 1.220 28 E HN 0.234 nan 8.360 nan 0.000 0.427 29 V N 2.338 122.260 119.914 0.014 0.000 2.368 29 V HA 0.220 4.341 4.120 0.002 0.000 0.266 29 V C 1.032 177.121 176.094 -0.008 0.000 1.045 29 V CA 0.191 62.490 62.300 -0.002 0.000 0.899 29 V CB 0.439 32.255 31.823 -0.013 0.000 1.006 29 V HN 0.962 nan 8.190 nan 0.000 0.470 30 A N 4.082 126.895 122.820 -0.013 0.000 1.930 30 A HA 0.493 4.814 4.320 0.002 0.000 0.217 30 A C 1.202 178.773 177.584 -0.021 0.000 1.175 30 A CA 1.357 53.381 52.037 -0.023 0.000 0.627 30 A CB -0.181 18.796 19.000 -0.039 0.000 0.815 30 A HN 1.257 nan 8.150 nan 0.000 0.443 31 G N -1.802 106.988 108.800 -0.016 0.000 2.320 31 G HA2 0.496 4.457 3.960 0.002 0.000 0.296 31 G HA3 0.496 4.457 3.960 0.002 0.000 0.296 31 G C -1.708 173.189 174.900 -0.005 0.000 1.306 31 G CA -0.308 44.786 45.100 -0.010 0.000 0.836 31 G HN 0.345 nan 8.290 nan 0.000 0.517 32 E N -1.113 119.088 120.200 0.001 0.000 2.416 32 E HA 0.777 5.128 4.350 0.002 0.000 0.273 32 E C -0.535 176.073 176.600 0.014 0.000 0.935 32 E CA -1.073 55.331 56.400 0.005 0.000 0.784 32 E CB 2.580 32.281 29.700 0.003 0.000 1.301 32 E HN 1.271 nan 8.360 nan 0.000 0.454 33 A N 0.114 122.945 122.820 0.019 0.000 2.587 33 A HA 0.560 4.881 4.320 0.002 0.000 0.293 33 A C 0.045 177.645 177.584 0.025 0.000 1.087 33 A CA -0.309 51.742 52.037 0.024 0.000 0.692 33 A CB 1.602 20.622 19.000 0.032 0.000 1.291 33 A HN 0.723 nan 8.150 nan 0.000 0.407 34 T N -2.187 112.382 114.554 0.025 0.000 3.040 34 T HA 0.319 4.671 4.350 0.002 0.000 0.250 34 T C 0.281 174.996 174.700 0.026 0.000 1.058 34 T CA 0.791 62.907 62.100 0.027 0.000 0.988 34 T CB -0.776 68.107 68.868 0.026 0.000 0.993 34 T HN 1.142 nan 8.240 nan 0.000 0.519 35 N N -1.252 117.463 118.700 0.025 0.000 3.020 35 N HA 0.513 5.254 4.740 0.002 0.000 0.248 35 N C 1.088 176.612 175.510 0.022 0.000 1.480 35 N CA -0.489 52.574 53.050 0.022 0.000 0.874 35 N CB 0.406 38.903 38.487 0.018 0.000 1.433 35 N HN -0.086 nan 8.380 nan 0.000 0.530 36 G N -0.333 108.478 108.800 0.017 0.000 2.442 36 G HA2 -0.267 3.694 3.960 0.002 0.000 0.219 36 G HA3 -0.267 3.694 3.960 0.002 0.000 0.219 36 G C 1.268 176.177 174.900 0.015 0.000 1.141 36 G CA 0.733 45.841 45.100 0.014 0.000 0.763 36 G HN 0.576 nan 8.290 nan 0.000 0.554 37 R N 0.106 120.614 120.500 0.015 0.000 2.070 37 R HA -0.065 4.276 4.340 0.002 0.000 0.232 37 R C 2.502 178.816 176.300 0.023 0.000 1.138 37 R CA 1.708 57.818 56.100 0.016 0.000 0.936 37 R CB -0.398 29.910 30.300 0.013 0.000 0.839 37 R HN 0.450 nan 8.270 nan 0.000 0.429 38 E N -0.433 119.782 120.200 0.025 0.000 2.118 38 E HA -0.236 4.115 4.350 0.002 0.000 0.195 38 E C 1.787 178.413 176.600 0.043 0.000 0.992 38 E CA 1.173 57.591 56.400 0.030 0.000 0.804 38 E CB -0.062 29.653 29.700 0.026 0.000 0.741 38 E HN 0.462 nan 8.360 nan 0.000 0.458 39 A N 0.382 123.228 122.820 0.044 0.000 1.865 39 A HA -0.201 4.120 4.320 0.002 0.000 0.217 39 A C 2.411 180.051 177.584 0.094 0.000 1.191 39 A CA 1.747 53.823 52.037 0.064 0.000 0.623 39 A CB -0.866 18.163 19.000 0.049 0.000 0.826 39 A HN 0.211 nan 8.150 nan 0.000 0.444 40 V N 0.183 120.134 119.914 0.061 0.000 2.469 40 V HA -0.280 3.841 4.120 0.002 0.000 0.251 40 V C 2.383 178.540 176.094 0.105 0.000 1.064 40 V CA 2.306 64.645 62.300 0.066 0.000 1.066 40 V CB -0.918 30.916 31.823 0.019 0.000 0.667 40 V HN 0.638 nan 8.190 nan 0.000 0.461 41 E N -0.124 120.121 120.200 0.075 0.000 2.072 41 E HA -0.169 4.182 4.350 0.002 0.000 0.191 41 E C 2.306 178.950 176.600 0.074 0.000 0.985 41 E CA 0.920 57.360 56.400 0.067 0.000 0.801 41 E CB -0.127 29.598 29.700 0.042 0.000 0.750 41 E HN 0.541 nan 8.360 nan 0.000 0.452 42 K N 0.189 120.632 120.400 0.073 0.000 2.148 42 K HA -0.144 4.177 4.320 0.002 0.000 0.204 42 K C 2.027 178.653 176.600 0.043 0.000 1.050 42 K CA 0.710 57.025 56.287 0.046 0.000 0.942 42 K CB -0.233 32.289 32.500 0.036 0.000 0.724 42 K HN 0.179 nan 8.250 nan 0.000 0.446 43 Y N 2.650 122.952 120.300 0.002 0.000 2.097 43 Y HA -0.285 4.267 4.550 0.004 0.000 0.282 43 Y C 2.156 178.058 175.900 0.003 0.000 1.152 43 Y CA 1.784 59.886 58.100 0.002 0.000 1.136 43 Y CB -0.012 38.450 38.460 0.003 0.000 0.975 43 Y HN -0.074 nan 8.280 nan 0.000 0.498 44 K N -0.051 120.476 120.400 0.213 0.000 2.032 44 K HA -0.247 4.074 4.320 0.002 0.000 0.209 44 K C 2.103 178.717 176.600 0.025 0.000 1.048 44 K CA 2.026 58.389 56.287 0.127 0.000 0.927 44 K CB -0.287 32.274 32.500 0.103 0.000 0.712 44 K HN 0.648 nan 8.250 nan 0.000 0.441 45 E N 0.674 120.877 120.200 0.007 0.000 2.216 45 E HA -0.134 4.217 4.350 0.002 0.000 0.192 45 E C 1.762 178.330 176.600 -0.053 0.000 0.988 45 E CA 0.846 57.236 56.400 -0.016 0.000 0.834 45 E CB 0.017 29.714 29.700 -0.005 0.000 0.772 45 E HN 0.276 nan 8.360 nan 0.000 0.479 46 L N 0.039 121.203 121.223 -0.099 0.000 2.425 46 L HA 0.194 4.535 4.340 0.002 0.000 0.215 46 L C 0.999 177.751 176.870 -0.197 0.000 1.065 46 L CA -0.101 54.663 54.840 -0.126 0.000 0.842 46 L CB 0.060 42.048 42.059 -0.118 0.000 1.033 46 L HN 0.011 nan 8.230 nan 0.000 0.474 47 K N 1.063 121.253 120.400 -0.349 0.000 3.244 47 K HA -0.126 4.195 4.320 0.002 0.000 0.270 47 K C -2.275 174.107 176.600 -0.363 0.000 1.016 47 K CA -0.290 55.740 56.287 -0.427 0.000 0.754 47 K CB -0.895 31.488 32.500 -0.196 0.000 1.326 47 K HN 0.152 nan 8.250 nan 0.000 0.465 48 P HA 0.013 nan 4.420 nan 0.000 0.270 48 P C 0.073 177.291 177.300 -0.136 0.000 1.223 48 P CA -0.072 62.901 63.100 -0.212 0.000 0.785 48 P CB 0.607 32.210 31.700 -0.162 0.000 0.923 49 D N 0.374 120.750 120.400 -0.040 0.000 2.194 49 D HA 0.045 4.686 4.640 0.002 0.000 0.204 49 D C 0.787 177.114 176.300 0.046 0.000 0.964 49 D CA 1.437 55.445 54.000 0.012 0.000 0.846 49 D CB 0.250 41.072 40.800 0.037 0.000 0.962 49 D HN 0.340 nan 8.370 nan 0.000 0.490 50 I N -0.370 120.223 120.570 0.038 0.000 2.894 50 I HA 0.227 4.398 4.170 0.002 0.000 0.302 50 I C -0.886 175.261 176.117 0.049 0.000 1.188 50 I CA -0.885 60.441 61.300 0.043 0.000 1.014 50 I CB 3.145 41.142 38.000 -0.006 0.000 1.242 50 I HN -0.414 nan 8.210 nan 0.000 0.430 51 V N 1.683 121.635 119.914 0.065 0.000 2.709 51 V HA 0.641 4.762 4.120 0.002 0.000 0.308 51 V C -0.378 175.728 176.094 0.020 0.000 1.062 51 V CA -0.637 61.702 62.300 0.066 0.000 0.901 51 V CB 2.162 34.064 31.823 0.132 0.000 1.003 51 V HN 0.843 nan 8.190 nan 0.000 0.425 52 T N 2.090 116.646 114.554 0.002 0.000 2.779 52 T HA 0.805 5.156 4.350 0.002 0.000 0.280 52 T C -0.722 173.989 174.700 0.019 0.000 0.987 52 T CA -0.595 61.500 62.100 -0.009 0.000 0.966 52 T CB 1.432 70.264 68.868 -0.060 0.000 0.933 52 T HN 0.644 nan 8.240 nan 0.000 0.442 53 M N 3.404 123.025 119.600 0.035 0.000 2.106 53 M HA 0.434 4.916 4.480 0.002 0.000 0.288 53 M C -1.172 175.163 176.300 0.059 0.000 0.941 53 M CA -0.412 54.913 55.300 0.042 0.000 0.934 53 M CB 1.497 34.117 32.600 0.033 0.000 1.551 53 M HN 0.727 nan 8.290 nan 0.000 0.437 54 D N 4.266 124.705 120.400 0.066 0.000 2.425 54 D HA 0.272 4.913 4.640 0.002 0.000 0.247 54 D C 0.316 176.646 176.300 0.048 0.000 1.147 54 D CA 0.267 54.312 54.000 0.075 0.000 0.879 54 D CB 0.559 41.406 40.800 0.078 0.000 1.179 54 D HN 0.683 nan 8.370 nan 0.000 0.456 55 I N 0.642 121.238 120.570 0.043 0.000 3.426 55 I HA 0.207 4.378 4.170 0.002 0.000 0.329 55 I C 0.979 177.104 176.117 0.014 0.000 1.553 55 I CA -0.446 60.868 61.300 0.023 0.000 1.019 55 I CB 0.264 38.274 38.000 0.016 0.000 1.376 55 I HN 0.318 nan 8.210 nan 0.000 0.525 56 T N -1.708 112.856 114.554 0.017 0.000 2.995 56 T HA 0.185 4.536 4.350 0.002 0.000 0.269 56 T C 0.813 175.513 174.700 0.001 0.000 1.091 56 T CA 0.749 62.852 62.100 0.004 0.000 1.128 56 T CB -0.121 68.747 68.868 -0.000 0.000 0.891 56 T HN 0.400 nan 8.240 nan 0.000 0.492 57 M N 2.412 122.016 119.600 0.006 0.000 2.060 57 M HA 0.340 4.821 4.480 0.002 0.000 0.342 57 M C -1.957 174.345 176.300 0.003 0.000 1.031 57 M CA -2.542 52.760 55.300 0.004 0.000 0.981 57 M CB 2.320 34.924 32.600 0.008 0.000 1.376 57 M HN -0.093 nan 8.290 nan 0.000 0.397 58 P HA -0.228 nan 4.420 nan 0.000 0.216 58 P C 0.937 178.236 177.300 -0.002 0.000 1.150 58 P CA 1.447 64.545 63.100 -0.003 0.000 0.837 58 P CB -0.159 31.537 31.700 -0.007 0.000 0.786 59 E N -0.050 120.149 120.200 -0.001 0.000 2.401 59 E HA -0.143 4.208 4.350 0.002 0.000 0.199 59 E C 1.561 178.162 176.600 0.002 0.000 1.023 59 E CA 0.880 57.280 56.400 0.000 0.000 0.859 59 E CB -0.994 28.707 29.700 0.000 0.000 0.780 59 E HN 0.348 nan 8.360 nan 0.000 0.523 60 M N 0.236 119.838 119.600 0.004 0.000 2.595 60 M HA 0.029 4.510 4.480 0.002 0.000 0.248 60 M C 0.144 176.446 176.300 0.005 0.000 1.119 60 M CA 0.134 55.438 55.300 0.006 0.000 1.079 60 M CB -0.320 32.286 32.600 0.011 0.000 1.472 60 M HN -0.059 nan 8.290 nan 0.000 0.501 61 N N 1.212 119.913 118.700 0.002 0.000 2.740 61 N HA -0.145 4.596 4.740 0.002 0.000 0.248 61 N C 0.664 176.173 175.510 -0.000 0.000 1.062 61 N CA 0.720 53.769 53.050 -0.001 0.000 0.704 61 N CB -1.192 37.294 38.487 -0.001 0.000 0.968 61 N HN 0.548 nan 8.380 nan 0.000 0.547 62 G N -0.205 108.597 108.800 0.002 0.000 2.448 62 G HA2 -0.165 3.796 3.960 0.002 0.000 0.219 62 G HA3 -0.165 3.796 3.960 0.002 0.000 0.219 62 G C 1.654 176.552 174.900 -0.003 0.000 1.127 62 G CA 0.946 46.048 45.100 0.004 0.000 0.766 62 G HN 0.576 nan 8.290 nan 0.000 0.552 63 I N 0.641 121.208 120.570 -0.006 0.000 2.286 63 I HA -0.129 4.042 4.170 0.002 0.000 0.248 63 I C 2.314 178.422 176.117 -0.015 0.000 1.115 63 I CA 1.480 62.773 61.300 -0.011 0.000 1.392 63 I CB -0.219 37.774 38.000 -0.012 0.000 1.065 63 I HN 0.113 nan 8.210 nan 0.000 0.418 64 D N 1.005 121.397 120.400 -0.013 0.000 2.149 64 D HA -0.094 4.547 4.640 0.002 0.000 0.201 64 D C 2.206 178.493 176.300 -0.022 0.000 0.972 64 D CA 1.210 55.200 54.000 -0.016 0.000 0.835 64 D CB 0.158 40.951 40.800 -0.012 0.000 0.966 64 D HN 0.262 nan 8.370 nan 0.000 0.476 65 A N 0.268 123.076 122.820 -0.019 0.000 1.908 65 A HA -0.148 4.173 4.320 0.002 0.000 0.218 65 A C 2.345 179.901 177.584 -0.047 0.000 1.181 65 A CA 1.101 53.123 52.037 -0.025 0.000 0.627 65 A CB -0.788 18.205 19.000 -0.011 0.000 0.818 65 A HN 0.361 nan 8.150 nan 0.000 0.445 66 I N -0.441 120.106 120.570 -0.040 0.000 2.226 66 I HA -0.278 3.893 4.170 0.002 0.000 0.245 66 I C 2.363 178.440 176.117 -0.066 0.000 1.100 66 I CA 1.604 62.871 61.300 -0.054 0.000 1.374 66 I CB -0.288 37.694 38.000 -0.031 0.000 1.057 66 I HN 0.335 nan 8.210 nan 0.000 0.413 67 K N 0.406 120.777 120.400 -0.048 0.000 2.148 67 K HA -0.135 4.186 4.320 0.002 0.000 0.204 67 K C 1.939 178.503 176.600 -0.060 0.000 1.050 67 K CA 0.931 57.190 56.287 -0.047 0.000 0.942 67 K CB -0.120 32.361 32.500 -0.032 0.000 0.724 67 K HN 0.333 nan 8.250 nan 0.000 0.446 68 E N 1.233 121.396 120.200 -0.062 0.000 2.031 68 E HA -0.164 4.187 4.350 0.002 0.000 0.193 68 E C 2.182 178.714 176.600 -0.114 0.000 0.994 68 E CA 1.039 57.398 56.400 -0.068 0.000 0.800 68 E CB -0.297 29.372 29.700 -0.052 0.000 0.752 68 E HN 0.307 nan 8.360 nan 0.000 0.447 69 I N 1.153 121.619 120.570 -0.174 0.000 2.151 69 I HA -0.305 3.866 4.170 0.002 0.000 0.243 69 I C 2.536 178.484 176.117 -0.280 0.000 1.080 69 I CA 1.064 62.162 61.300 -0.338 0.000 1.339 69 I CB -0.243 37.488 38.000 -0.447 0.000 1.039 69 I HN 0.107 nan 8.210 nan 0.000 0.409 70 M N -0.012 119.485 119.600 -0.172 0.000 2.279 70 M HA -0.182 4.299 4.480 0.002 0.000 0.264 70 M C 2.147 178.400 176.300 -0.079 0.000 1.062 70 M CA 1.576 56.809 55.300 -0.111 0.000 1.099 70 M CB -1.027 31.531 32.600 -0.070 0.000 1.394 70 M HN 0.227 nan 8.290 nan 0.000 0.426 71 K N 0.545 120.900 120.400 -0.075 0.000 1.985 71 K HA -0.060 4.261 4.320 0.002 0.000 0.210 71 K C 1.966 178.542 176.600 -0.040 0.000 1.047 71 K CA 1.246 57.506 56.287 -0.047 0.000 0.932 71 K CB -0.260 32.217 32.500 -0.039 0.000 0.716 71 K HN 0.269 nan 8.250 nan 0.000 0.439 72 I N 0.541 121.076 120.570 -0.057 0.000 2.567 72 I HA -0.195 3.976 4.170 0.002 0.000 0.257 72 I C 0.342 176.452 176.117 -0.011 0.000 1.184 72 I CA 0.875 62.156 61.300 -0.031 0.000 1.451 72 I CB 0.061 38.037 38.000 -0.040 0.000 1.089 72 I HN 0.156 nan 8.210 nan 0.000 0.441 73 D N -0.599 119.769 120.400 -0.053 0.000 2.445 73 D HA 0.123 4.764 4.640 0.002 0.000 0.236 73 D C -1.929 174.359 176.300 -0.018 0.000 1.315 73 D CA -1.578 52.424 54.000 0.003 0.000 0.924 73 D CB 1.006 41.871 40.800 0.109 0.000 1.447 73 D HN -0.184 nan 8.370 nan 0.000 0.532 74 P HA -0.110 nan 4.420 nan 0.000 0.218 74 P C 0.104 177.407 177.300 0.006 0.000 1.146 74 P CA 1.011 64.107 63.100 -0.006 0.000 0.813 74 P CB 0.184 31.884 31.700 0.001 0.000 0.778 75 N N -0.713 118.003 118.700 0.026 0.000 2.320 75 N HA 0.292 5.033 4.740 0.002 0.000 0.237 75 N C 0.217 175.762 175.510 0.059 0.000 1.129 75 N CA -0.257 52.815 53.050 0.036 0.000 0.854 75 N CB 0.024 38.534 38.487 0.039 0.000 1.083 75 N HN 0.097 nan 8.380 nan 0.000 0.504 76 A N 0.999 123.850 122.820 0.051 0.000 2.445 76 A HA 0.259 4.580 4.320 0.002 0.000 0.242 76 A C 0.074 177.696 177.584 0.064 0.000 1.075 76 A CA 0.059 52.149 52.037 0.088 0.000 0.777 76 A CB 0.321 19.296 19.000 -0.042 0.000 1.013 76 A HN 0.236 nan 8.150 nan 0.000 0.493 77 K N 1.753 122.210 120.400 0.095 0.000 2.464 77 K HA 0.556 4.877 4.320 0.002 0.000 0.252 77 K C -1.269 175.363 176.600 0.054 0.000 1.000 77 K CA 0.309 56.631 56.287 0.058 0.000 0.951 77 K CB 1.344 33.873 32.500 0.049 0.000 1.183 77 K HN 0.594 nan 8.250 nan 0.000 0.445 78 I N 4.218 124.808 120.570 0.034 0.000 2.474 78 I HA 0.452 4.623 4.170 0.002 0.000 0.294 78 I C -0.439 175.692 176.117 0.024 0.000 1.005 78 I CA -1.024 60.294 61.300 0.030 0.000 1.113 78 I CB 1.610 39.620 38.000 0.016 0.000 1.289 78 I HN 0.390 nan 8.210 nan 0.000 0.436 79 I N 6.026 126.606 120.570 0.018 0.000 2.433 79 I HA 0.368 4.539 4.170 0.002 0.000 0.292 79 I C -0.419 175.728 176.117 0.050 0.000 1.001 79 I CA -0.880 60.436 61.300 0.026 0.000 1.119 79 I CB 2.306 40.295 38.000 -0.018 0.000 1.289 79 I HN 0.230 nan 8.210 nan 0.000 0.438 80 V N 6.248 126.218 119.914 0.093 0.000 2.481 80 V HA 0.386 4.507 4.120 0.002 0.000 0.286 80 V C -0.406 175.780 176.094 0.153 0.000 1.042 80 V CA -0.239 62.124 62.300 0.105 0.000 0.928 80 V CB 1.345 33.222 31.823 0.091 0.000 0.986 80 V HN 0.898 nan 8.190 nan 0.000 0.462 81 C N 6.084 125.471 119.300 0.146 0.000 2.330 81 C HA 0.852 5.313 4.460 0.002 0.000 0.344 81 C C 0.493 175.561 174.990 0.132 0.000 1.273 81 C CA -0.275 58.864 59.018 0.201 0.000 1.879 81 C CB -0.090 27.817 27.740 0.278 0.000 2.376 81 C HN 1.061 nan 8.230 nan 0.000 0.534 82 S N 1.829 117.600 115.700 0.119 0.000 2.671 82 S HA 0.927 5.398 4.470 0.002 0.000 0.277 82 S C -0.786 173.827 174.600 0.020 0.000 1.165 82 S CA -0.463 57.770 58.200 0.053 0.000 0.822 82 S CB 1.443 64.667 63.200 0.040 0.000 1.150 82 S HN 1.213 nan 8.310 nan 0.000 0.479 83 A N 0.837 123.653 122.820 -0.006 0.000 2.309 83 A HA 0.778 5.099 4.320 0.002 0.000 0.317 83 A C 0.058 177.634 177.584 -0.013 0.000 1.134 83 A CA -1.112 50.910 52.037 -0.025 0.000 0.866 83 A CB 0.630 19.609 19.000 -0.035 0.000 1.329 83 A HN 0.882 nan 8.150 nan 0.000 0.477 84 M N 0.924 120.516 119.600 -0.015 0.000 2.260 84 M HA 0.265 4.746 4.480 0.002 0.000 0.348 84 M C 1.326 177.618 176.300 -0.015 0.000 1.342 84 M CA 2.018 57.315 55.300 -0.006 0.000 1.040 84 M CB -0.103 32.493 32.600 -0.007 0.000 1.810 84 M HN 1.463 nan 8.290 nan 0.000 0.453 85 G N 2.638 111.427 108.800 -0.018 0.000 2.157 85 G HA2 -0.252 3.709 3.960 0.002 0.000 0.248 85 G HA3 -0.252 3.709 3.960 0.002 0.000 0.248 85 G C 0.224 175.102 174.900 -0.037 0.000 0.979 85 G CA -0.072 45.013 45.100 -0.025 0.000 0.650 85 G HN 0.764 nan 8.290 nan 0.000 0.529 86 Q N 0.377 120.149 119.800 -0.047 0.000 2.286 86 Q HA 0.168 4.509 4.340 0.002 0.000 0.281 86 Q C 1.962 177.906 176.000 -0.094 0.000 0.897 86 Q CA -0.128 55.640 55.803 -0.058 0.000 1.023 86 Q CB 0.156 28.867 28.738 -0.046 0.000 1.151 86 Q HN 0.658 nan 8.270 nan 0.000 0.445 87 Q N 0.332 120.070 119.800 -0.104 0.000 2.096 87 Q HA -0.237 4.104 4.340 0.002 0.000 0.208 87 Q C 1.817 177.738 176.000 -0.131 0.000 0.993 87 Q CA 1.928 57.646 55.803 -0.142 0.000 0.862 87 Q CB -0.489 28.188 28.738 -0.102 0.000 0.915 87 Q HN 0.478 nan 8.270 nan 0.000 0.416 88 A N 0.543 123.310 122.820 -0.088 0.000 1.929 88 A HA -0.054 4.267 4.320 0.002 0.000 0.216 88 A C 2.189 179.731 177.584 -0.069 0.000 1.176 88 A CA 1.272 53.266 52.037 -0.071 0.000 0.628 88 A CB -0.381 18.589 19.000 -0.049 0.000 0.816 88 A HN 0.261 nan 8.150 nan 0.000 0.444 89 M N -0.675 118.885 119.600 -0.067 0.000 2.175 89 M HA -0.102 4.379 4.480 0.002 0.000 0.264 89 M C 2.004 178.260 176.300 -0.073 0.000 1.063 89 M CA 1.184 56.450 55.300 -0.056 0.000 1.119 89 M CB -0.372 32.200 32.600 -0.045 0.000 1.377 89 M HN 0.210 nan 8.290 nan 0.000 0.415 90 V N 0.215 120.057 119.914 -0.120 0.000 2.287 90 V HA -0.296 3.825 4.120 0.002 0.000 0.248 90 V C 2.181 178.191 176.094 -0.141 0.000 1.053 90 V CA 1.919 64.114 62.300 -0.176 0.000 1.027 90 V CB -0.652 30.943 31.823 -0.380 0.000 0.646 90 V HN 0.440 nan 8.190 nan 0.000 0.447 91 I N -0.465 120.025 120.570 -0.134 0.000 2.163 91 I HA -0.232 3.939 4.170 0.002 0.000 0.243 91 I C 2.719 178.805 176.117 -0.051 0.000 1.085 91 I CA 1.448 62.695 61.300 -0.088 0.000 1.347 91 I CB -0.464 37.490 38.000 -0.076 0.000 1.044 91 I HN 0.286 nan 8.210 nan 0.000 0.408 92 E N 1.058 121.229 120.200 -0.047 0.000 2.048 92 E HA -0.273 4.078 4.350 0.002 0.000 0.202 92 E C 2.265 178.851 176.600 -0.024 0.000 1.021 92 E CA 1.890 58.271 56.400 -0.031 0.000 0.825 92 E CB -0.553 29.129 29.700 -0.031 0.000 0.756 92 E HN 0.496 nan 8.360 nan 0.000 0.454 93 A N 0.185 122.990 122.820 -0.026 0.000 1.940 93 A HA -0.198 4.123 4.320 0.002 0.000 0.219 93 A C 2.354 179.937 177.584 -0.002 0.000 1.176 93 A CA 1.620 53.650 52.037 -0.012 0.000 0.631 93 A CB -0.599 18.398 19.000 -0.004 0.000 0.814 93 A HN 0.251 nan 8.150 nan 0.000 0.446 94 I N -0.218 120.350 120.570 -0.003 0.000 2.286 94 I HA -0.178 3.994 4.170 0.002 0.000 0.245 94 I C 2.268 178.389 176.117 0.007 0.000 1.104 94 I CA 1.458 62.767 61.300 0.016 0.000 1.397 94 I CB -0.171 37.846 38.000 0.028 0.000 1.072 94 I HN 0.244 nan 8.210 nan 0.000 0.417 95 K N 0.274 120.671 120.400 -0.004 0.000 2.152 95 K HA -0.115 4.206 4.320 0.002 0.000 0.206 95 K C 2.007 178.604 176.600 -0.006 0.000 1.048 95 K CA 1.409 57.693 56.287 -0.005 0.000 0.933 95 K CB -0.359 32.135 32.500 -0.010 0.000 0.721 95 K HN 0.333 nan 8.250 nan 0.000 0.447 96 A N 0.365 123.180 122.820 -0.008 0.000 2.168 96 A HA 0.069 4.390 4.320 0.002 0.000 0.215 96 A C 1.582 179.158 177.584 -0.013 0.000 1.152 96 A CA 1.352 53.382 52.037 -0.012 0.000 0.716 96 A CB -0.244 18.747 19.000 -0.015 0.000 0.794 96 A HN 0.473 nan 8.150 nan 0.000 0.465 97 G N -2.740 106.057 108.800 -0.005 0.000 2.260 97 G HA2 0.213 4.174 3.960 0.002 0.000 0.179 97 G HA3 0.213 4.174 3.960 0.002 0.000 0.179 97 G C 0.390 175.293 174.900 0.004 0.000 1.002 97 G CA 0.005 45.102 45.100 -0.004 0.000 0.677 97 G HN 1.450 nan 8.290 nan 0.000 0.486 98 A N 0.698 123.525 122.820 0.011 0.000 2.511 98 A HA 0.564 4.885 4.320 0.002 0.000 0.242 98 A C 1.503 179.111 177.584 0.041 0.000 1.069 98 A CA 0.939 52.992 52.037 0.027 0.000 0.763 98 A CB 0.439 19.462 19.000 0.039 0.000 1.001 98 A HN 0.138 nan 8.150 nan 0.000 0.498 99 K N 0.562 120.986 120.400 0.039 0.000 2.228 99 K HA 0.044 4.365 4.320 0.002 0.000 0.202 99 K C 0.116 176.752 176.600 0.061 0.000 1.051 99 K CA 1.269 57.580 56.287 0.040 0.000 0.960 99 K CB -0.139 32.375 32.500 0.023 0.000 0.743 99 K HN 0.915 nan 8.250 nan 0.000 0.458 100 D N -1.939 118.511 120.400 0.084 0.000 2.792 100 D HA 0.303 4.944 4.640 0.002 0.000 0.335 100 D C -1.621 174.794 176.300 0.193 0.000 1.353 100 D CA -0.736 53.328 54.000 0.107 0.000 0.839 100 D CB 0.717 41.501 40.800 -0.028 0.000 1.396 100 D HN -0.132 nan 8.370 nan 0.000 0.479 101 F N -0.425 119.528 119.950 0.005 0.000 2.626 101 F HA 0.810 5.337 4.527 0.000 0.000 0.311 101 F C -1.647 174.169 175.800 0.026 0.000 1.088 101 F CA -0.987 57.023 58.000 0.016 0.000 0.949 101 F CB 0.803 39.815 39.000 0.019 0.000 1.322 101 F HN 0.120 nan 8.300 nan 0.000 0.461 102 I N 2.279 122.958 120.570 0.180 0.000 2.608 102 I HA 0.610 4.781 4.170 0.002 0.000 0.295 102 I C -0.878 175.409 176.117 0.283 0.000 1.049 102 I CA -1.611 59.773 61.300 0.141 0.000 1.063 102 I CB 2.021 40.120 38.000 0.165 0.000 1.248 102 I HN 0.583 nan 8.210 nan 0.000 0.424 103 V N 5.926 125.984 119.914 0.240 0.000 2.495 103 V HA 0.437 4.558 4.120 0.002 0.000 0.298 103 V C 0.151 176.278 176.094 0.056 0.000 1.031 103 V CA -0.958 61.448 62.300 0.177 0.000 0.871 103 V CB 1.909 33.844 31.823 0.188 0.000 0.988 103 V HN 0.618 nan 8.190 nan 0.000 0.432 104 K N 5.236 125.572 120.400 -0.107 0.000 2.107 104 K HA 0.414 4.735 4.320 0.002 0.000 0.251 104 K C -2.375 174.127 176.600 -0.164 0.000 1.012 104 K CA -1.469 54.608 56.287 -0.350 0.000 0.920 104 K CB 0.341 32.533 32.500 -0.513 0.000 1.033 104 K HN 0.439 nan 8.250 nan 0.000 0.478 105 P HA -0.073 nan 4.420 nan 0.000 0.262 105 P C -0.808 176.406 177.300 -0.142 0.000 1.182 105 P CA 0.286 63.263 63.100 -0.206 0.000 0.761 105 P CB 0.124 31.784 31.700 -0.068 0.000 0.795 106 F N 1.034 120.994 119.950 0.017 0.000 2.563 106 F HA 0.107 4.635 4.527 0.002 0.000 0.363 106 F C 1.512 177.313 175.800 0.001 0.000 1.123 106 F CA 0.430 58.430 58.000 0.000 0.000 1.307 106 F CB -0.104 38.882 39.000 -0.022 0.000 1.115 106 F HN 0.255 nan 8.300 nan 0.000 0.592 107 Q N 4.597 124.518 119.800 0.201 0.000 2.394 107 Q HA 0.218 4.559 4.340 0.002 0.000 0.259 107 Q C -1.839 174.203 176.000 0.071 0.000 1.021 107 Q CA -1.837 54.029 55.803 0.105 0.000 0.805 107 Q CB 1.514 30.292 28.738 0.066 0.000 1.226 107 Q HN 0.308 nan 8.270 nan 0.000 0.476 108 P HA -0.342 nan 4.420 nan 0.000 0.222 108 P C 1.133 178.429 177.300 -0.007 0.000 1.157 108 P CA 1.966 65.075 63.100 0.014 0.000 0.905 108 P CB 0.141 31.850 31.700 0.016 0.000 0.792 109 S N -1.463 114.238 115.700 0.002 0.000 2.428 109 S HA -0.030 4.441 4.470 0.002 0.000 0.230 109 S C 1.906 176.492 174.600 -0.024 0.000 1.014 109 S CA 0.573 58.768 58.200 -0.008 0.000 0.957 109 S CB -0.654 62.546 63.200 -0.001 0.000 0.784 109 S HN 0.144 nan 8.310 nan 0.000 0.499 110 R N 0.680 121.168 120.500 -0.020 0.000 2.093 110 R HA 0.098 4.439 4.340 0.002 0.000 0.224 110 R C 2.202 178.460 176.300 -0.069 0.000 1.101 110 R CA 1.036 57.111 56.100 -0.042 0.000 0.979 110 R CB -0.647 29.635 30.300 -0.030 0.000 0.877 110 R HN 0.334 nan 8.270 nan 0.000 0.441 111 V N 0.653 120.526 119.914 -0.068 0.000 2.261 111 V HA -0.222 3.899 4.120 0.002 0.000 0.246 111 V C 2.392 178.397 176.094 -0.148 0.000 1.047 111 V CA 1.654 63.874 62.300 -0.132 0.000 1.015 111 V CB -0.390 31.319 31.823 -0.190 0.000 0.642 111 V HN 0.092 nan 8.190 nan 0.000 0.446 112 V N 0.105 119.955 119.914 -0.107 0.000 2.392 112 V HA -0.305 3.816 4.120 0.002 0.000 0.249 112 V C 2.477 178.531 176.094 -0.067 0.000 1.059 112 V CA 2.336 64.587 62.300 -0.083 0.000 1.051 112 V CB -0.611 31.202 31.823 -0.017 0.000 0.658 112 V HN 0.730 nan 8.190 nan 0.000 0.455 113 E N 0.196 120.359 120.200 -0.062 0.000 2.153 113 E HA -0.192 4.159 4.350 0.002 0.000 0.194 113 E C 2.136 178.689 176.600 -0.078 0.000 0.988 113 E CA 1.289 57.657 56.400 -0.054 0.000 0.811 113 E CB -0.183 29.483 29.700 -0.056 0.000 0.746 113 E HN 0.592 nan 8.360 nan 0.000 0.466 114 A N 0.578 123.328 122.820 -0.116 0.000 1.854 114 A HA -0.086 4.235 4.320 0.002 0.000 0.214 114 A C 2.017 179.517 177.584 -0.141 0.000 1.192 114 A CA 0.864 52.822 52.037 -0.130 0.000 0.611 114 A CB -0.531 18.380 19.000 -0.148 0.000 0.832 114 A HN 0.283 nan 8.150 nan 0.000 0.442 115 L N 0.885 121.975 121.223 -0.221 0.000 2.081 115 L HA -0.204 4.137 4.340 0.002 0.000 0.212 115 L C 2.098 178.887 176.870 -0.135 0.000 1.080 115 L CA 1.749 56.385 54.840 -0.341 0.000 0.754 115 L CB -1.373 40.181 42.059 -0.840 0.000 0.893 115 L HN 0.371 nan 8.230 nan 0.000 0.433 116 N N -0.136 118.542 118.700 -0.036 0.000 2.080 116 N HA -0.151 4.590 4.740 0.002 0.000 0.189 116 N C 1.736 177.266 175.510 0.033 0.000 1.036 116 N CA 1.129 54.224 53.050 0.076 0.000 0.846 116 N CB -0.216 38.317 38.487 0.077 0.000 1.015 116 N HN 0.367 nan 8.380 nan 0.000 0.423 117 K N 0.448 120.844 120.400 -0.007 0.000 2.074 117 K HA -0.061 4.260 4.320 0.002 0.000 0.209 117 K C 1.847 178.446 176.600 -0.001 0.000 1.048 117 K CA 0.801 57.083 56.287 -0.009 0.000 0.926 117 K CB -0.483 31.999 32.500 -0.029 0.000 0.713 117 K HN -0.020 nan 8.250 nan 0.000 0.444 118 V N 1.815 121.723 119.914 -0.010 0.000 2.913 118 V HA -0.142 3.979 4.120 0.002 0.000 0.260 118 V C 0.782 176.890 176.094 0.023 0.000 1.098 118 V CA 1.047 63.346 62.300 -0.001 0.000 1.121 118 V CB -0.213 31.598 31.823 -0.021 0.000 0.714 118 V HN 0.239 nan 8.190 nan 0.000 0.487 119 S N 0.000 115.726 115.700 0.043 0.000 2.498 119 S HA 0.000 4.471 4.470 0.002 0.000 0.327 119 S CA 0.000 58.236 58.200 0.061 0.000 1.107 119 S CB 0.000 63.264 63.200 0.107 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517