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_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 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.946 174.900 0.076 0.000 0.946 2 G CA 0.000 45.130 45.100 0.050 0.000 0.502 3 K N -0.781 119.669 120.400 0.083 0.000 2.613 3 K HA 0.159 4.479 4.320 -0.000 0.000 0.209 3 K C 0.551 177.257 176.600 0.178 0.000 1.556 3 K CA -0.189 56.170 56.287 0.119 0.000 1.017 3 K CB 0.902 33.355 32.500 -0.079 0.000 1.291 3 K HN 0.367 nan 8.250 nan 0.000 0.629 4 R N 1.618 122.177 120.500 0.100 0.000 2.202 4 R HA 0.309 4.649 4.340 -0.000 0.000 0.334 4 R C -0.785 175.547 176.300 0.053 0.000 1.036 4 R CA -0.337 55.800 56.100 0.061 0.000 0.878 4 R CB 1.515 31.823 30.300 0.015 0.000 1.067 4 R HN -0.160 nan 8.270 nan 0.000 0.457 5 V N 4.939 124.877 119.914 0.041 0.000 2.472 5 V HA 0.275 4.395 4.120 -0.000 0.000 0.290 5 V C -0.390 175.700 176.094 -0.007 0.000 1.037 5 V CA -0.912 61.387 62.300 -0.001 0.000 0.908 5 V CB 1.626 33.417 31.823 -0.053 0.000 0.985 5 V HN 0.498 nan 8.190 nan 0.000 0.454 6 L N 6.264 127.490 121.223 0.005 0.000 2.265 6 L HA 0.581 4.921 4.340 -0.000 0.000 0.289 6 L C -0.439 176.435 176.870 0.006 0.000 1.033 6 L CA 0.283 55.133 54.840 0.017 0.000 0.814 6 L CB 0.782 42.875 42.059 0.057 0.000 1.203 6 L HN 0.529 nan 8.230 nan 0.000 0.423 7 I N 6.003 126.570 120.570 -0.005 0.000 2.304 7 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 7 I C -0.691 175.434 176.117 0.014 0.000 1.018 7 I CA -0.572 60.720 61.300 -0.013 0.000 1.260 7 I CB 1.352 39.331 38.000 -0.035 0.000 1.390 7 I HN 0.276 nan 8.210 nan 0.000 0.475 8 V N 5.072 125.001 119.914 0.024 0.000 2.409 8 V HA 0.593 4.713 4.120 -0.000 0.000 0.291 8 V C -0.555 175.567 176.094 0.048 0.000 1.020 8 V CA -0.439 61.883 62.300 0.037 0.000 0.848 8 V CB 1.515 33.362 31.823 0.039 0.000 0.990 8 V HN 0.690 nan 8.190 nan 0.000 0.430 9 D N 2.975 123.406 120.400 0.052 0.000 2.746 9 D HA 0.074 4.714 4.640 -0.000 0.000 0.211 9 D C 0.256 176.592 176.300 0.061 0.000 1.242 9 D CA -0.269 53.771 54.000 0.066 0.000 0.790 9 D CB 2.199 43.055 40.800 0.093 0.000 1.744 9 D HN 0.675 nan 8.370 nan 0.000 0.520 10 D N 1.344 121.778 120.400 0.057 0.000 2.348 10 D HA -0.010 4.630 4.640 -0.000 0.000 0.216 10 D C 0.301 176.640 176.300 0.064 0.000 0.970 10 D CA -0.075 53.956 54.000 0.052 0.000 0.889 10 D CB 0.235 41.059 40.800 0.041 0.000 0.912 10 D HN 0.269 nan 8.370 nan 0.000 0.524 11 A N 0.462 123.332 122.820 0.084 0.000 2.444 11 A HA 0.617 4.937 4.320 -0.000 0.000 0.332 11 A C 1.428 179.100 177.584 0.145 0.000 1.430 11 A CA -0.001 52.106 52.037 0.117 0.000 0.975 11 A CB 0.956 20.040 19.000 0.140 0.000 1.147 11 A HN 0.152 nan 8.150 nan 0.000 0.524 12 A N 2.856 125.758 122.820 0.136 0.000 1.896 12 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 12 A C 1.828 179.534 177.584 0.203 0.000 1.206 12 A CA 2.285 54.406 52.037 0.140 0.000 0.647 12 A CB -0.912 18.163 19.000 0.124 0.000 0.828 12 A HN 1.194 nan 8.150 nan 0.000 0.455 13 F N -0.450 119.525 119.950 0.042 0.000 2.063 13 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 13 F C 2.243 178.093 175.800 0.083 0.000 1.105 13 F CA 2.504 60.533 58.000 0.049 0.000 1.215 13 F CB -0.681 38.340 39.000 0.036 0.000 0.972 13 F HN 0.239 nan 8.300 nan 0.000 0.483 14 M N 0.165 119.785 119.600 0.032 0.000 2.202 14 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 14 M C 2.232 178.588 176.300 0.093 0.000 1.063 14 M CA 1.576 56.882 55.300 0.010 0.000 1.097 14 M CB -0.373 32.287 32.600 0.099 0.000 1.382 14 M HN 0.047 nan 8.290 nan 0.000 0.413 15 R N -1.284 119.249 120.500 0.055 0.000 2.062 15 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 15 R C 2.309 178.589 176.300 -0.033 0.000 1.136 15 R CA 1.657 57.767 56.100 0.017 0.000 0.948 15 R CB -0.569 29.748 30.300 0.029 0.000 0.845 15 R HN 0.398 nan 8.270 nan 0.000 0.430 16 M N 0.222 119.809 119.600 -0.021 0.000 2.110 16 M HA -0.274 4.206 4.480 -0.000 0.000 0.257 16 M C 2.365 178.616 176.300 -0.083 0.000 1.071 16 M CA 1.780 57.062 55.300 -0.030 0.000 1.096 16 M CB -0.175 32.442 32.600 0.029 0.000 1.300 16 M HN 0.142 nan 8.290 nan 0.000 0.411 17 M N -0.281 119.224 119.600 -0.157 0.000 2.088 17 M HA -0.253 4.226 4.480 -0.000 0.000 0.256 17 M C 2.231 178.448 176.300 -0.139 0.000 1.071 17 M CA 1.851 57.068 55.300 -0.138 0.000 1.097 17 M CB -1.554 30.973 32.600 -0.122 0.000 1.315 17 M HN 0.323 nan 8.290 nan 0.000 0.406 18 L N 0.295 121.384 121.223 -0.224 0.000 2.017 18 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 18 L C 2.467 179.172 176.870 -0.275 0.000 1.073 18 L CA 1.926 56.481 54.840 -0.475 0.000 0.745 18 L CB -0.686 40.961 42.059 -0.687 0.000 0.894 18 L HN 0.284 nan 8.230 nan 0.000 0.432 19 K N -0.819 119.482 120.400 -0.166 0.000 2.074 19 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 19 K C 1.774 178.324 176.600 -0.083 0.000 1.048 19 K CA 2.036 58.261 56.287 -0.103 0.000 0.926 19 K CB -0.233 32.232 32.500 -0.058 0.000 0.713 19 K HN 0.347 nan 8.250 nan 0.000 0.444 20 D N 0.096 120.448 120.400 -0.081 0.000 2.264 20 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 20 D C 1.684 177.949 176.300 -0.058 0.000 0.966 20 D CA 0.751 54.719 54.000 -0.054 0.000 0.864 20 D CB 0.176 40.952 40.800 -0.039 0.000 0.933 20 D HN 0.298 nan 8.370 nan 0.000 0.499 21 I N 0.520 121.030 120.570 -0.100 0.000 2.429 21 I HA -0.071 4.099 4.170 -0.000 0.000 0.247 21 I C 2.524 178.596 176.117 -0.075 0.000 1.099 21 I CA 0.439 61.683 61.300 -0.093 0.000 1.422 21 I CB -0.582 37.331 38.000 -0.145 0.000 1.112 21 I HN 0.042 nan 8.210 nan 0.000 0.430 22 I N -0.188 120.314 120.570 -0.113 0.000 2.179 22 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 22 I C 2.546 178.697 176.117 0.057 0.000 1.088 22 I CA 1.833 63.092 61.300 -0.069 0.000 1.357 22 I CB -1.120 36.781 38.000 -0.165 0.000 1.051 22 I HN 0.061 nan 8.210 nan 0.000 0.409 23 T N 1.131 115.695 114.554 0.017 0.000 2.635 23 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 23 T C 1.904 176.622 174.700 0.030 0.000 1.040 23 T CA 2.391 64.510 62.100 0.030 0.000 1.156 23 T CB -0.231 68.638 68.868 0.002 0.000 0.863 23 T HN 0.353 nan 8.240 nan 0.000 0.430 24 K N 0.584 120.993 120.400 0.014 0.000 2.211 24 K HA 0.050 4.370 4.320 -0.000 0.000 0.204 24 K C 2.163 178.777 176.600 0.024 0.000 1.047 24 K CA 1.033 57.327 56.287 0.011 0.000 0.935 24 K CB -0.158 32.343 32.500 0.002 0.000 0.728 24 K HN 0.300 nan 8.250 nan 0.000 0.452 25 A N -0.642 122.211 122.820 0.054 0.000 2.123 25 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 25 A C 1.481 179.102 177.584 0.062 0.000 1.152 25 A CA 1.123 53.209 52.037 0.081 0.000 0.728 25 A CB -0.060 19.031 19.000 0.152 0.000 0.814 25 A HN 0.394 nan 8.150 nan 0.000 0.464 26 G N -3.178 105.655 108.800 0.056 0.000 2.205 26 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.180 26 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.180 26 G C -0.007 174.852 174.900 -0.070 0.000 1.004 26 G CA -0.042 45.037 45.100 -0.036 0.000 0.670 26 G HN 0.320 nan 8.290 nan 0.000 0.496 27 Y N 0.712 120.990 120.300 -0.036 0.000 2.295 27 Y HA 0.636 5.186 4.550 -0.000 0.000 0.331 27 Y C 0.969 176.848 175.900 -0.035 0.000 1.311 27 Y CA -0.347 57.732 58.100 -0.036 0.000 1.430 27 Y CB 0.675 39.109 38.460 -0.042 0.000 1.339 27 Y HN 0.102 nan 8.280 nan 0.000 0.552 28 E N 0.052 120.352 120.200 0.166 0.000 2.171 28 E HA 0.360 4.710 4.350 -0.000 0.000 0.271 28 E C -1.385 175.249 176.600 0.058 0.000 0.916 28 E CA -0.610 55.835 56.400 0.074 0.000 0.774 28 E CB 1.518 31.239 29.700 0.036 0.000 1.128 28 E HN 0.292 nan 8.360 nan 0.000 0.403 29 V N 4.469 124.399 119.914 0.026 0.000 2.223 29 V HA 0.028 4.148 4.120 -0.000 0.000 0.249 29 V C 1.167 177.262 176.094 0.002 0.000 1.233 29 V CA 0.390 62.693 62.300 0.006 0.000 1.131 29 V CB -0.059 31.759 31.823 -0.008 0.000 1.298 29 V HN 0.883 nan 8.190 nan 0.000 0.498 30 A N 3.648 126.469 122.820 0.001 0.000 1.927 30 A HA 0.176 4.496 4.320 -0.000 0.000 0.220 30 A C 1.309 178.887 177.584 -0.009 0.000 1.185 30 A CA 1.866 53.898 52.037 -0.008 0.000 0.639 30 A CB -0.238 18.751 19.000 -0.019 0.000 0.820 30 A HN 0.995 nan 8.150 nan 0.000 0.451 31 G N -2.473 106.323 108.800 -0.006 0.000 2.554 31 G HA2 0.542 4.502 3.960 -0.000 0.000 0.306 31 G HA3 0.542 4.502 3.960 -0.000 0.000 0.306 31 G C -1.744 173.157 174.900 0.003 0.000 1.320 31 G CA -0.539 44.560 45.100 -0.002 0.000 0.800 31 G HN 0.169 nan 8.290 nan 0.000 0.481 32 E N -0.909 119.297 120.200 0.009 0.000 2.290 32 E HA 0.585 4.935 4.350 -0.000 0.000 0.274 32 E C -0.676 175.937 176.600 0.022 0.000 0.889 32 E CA -0.795 55.613 56.400 0.014 0.000 0.760 32 E CB 2.436 32.144 29.700 0.013 0.000 1.206 32 E HN 0.791 nan 8.360 nan 0.000 0.419 33 A N 0.837 123.674 122.820 0.028 0.000 2.380 33 A HA 0.603 4.923 4.320 -0.000 0.000 0.315 33 A C 0.390 177.994 177.584 0.034 0.000 1.101 33 A CA -0.611 51.446 52.037 0.033 0.000 0.771 33 A CB 1.164 20.188 19.000 0.040 0.000 1.287 33 A HN 0.635 nan 8.150 nan 0.000 0.436 34 T N -1.720 112.854 114.554 0.032 0.000 3.129 34 T HA 0.408 4.758 4.350 -0.000 0.000 0.267 34 T C -0.023 174.696 174.700 0.032 0.000 1.018 34 T CA 0.220 62.340 62.100 0.034 0.000 0.903 34 T CB -1.066 67.821 68.868 0.032 0.000 1.067 34 T HN 1.235 nan 8.240 nan 0.000 0.549 35 N N -1.552 117.166 118.700 0.030 0.000 3.836 35 N HA 0.346 5.086 4.740 -0.000 0.000 0.229 35 N C 0.945 176.470 175.510 0.025 0.000 1.375 35 N CA -0.342 52.724 53.050 0.027 0.000 0.838 35 N CB 0.265 38.766 38.487 0.023 0.000 1.447 35 N HN -0.068 nan 8.380 nan 0.000 0.458 36 G N 0.075 108.887 108.800 0.020 0.000 2.491 36 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 36 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 36 G C 1.176 176.086 174.900 0.017 0.000 1.180 36 G CA 1.167 46.276 45.100 0.016 0.000 0.774 36 G HN 0.671 nan 8.290 nan 0.000 0.562 37 R N 0.220 120.731 120.500 0.018 0.000 2.081 37 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 37 R C 2.492 178.809 176.300 0.028 0.000 1.131 37 R CA 1.589 57.701 56.100 0.020 0.000 0.960 37 R CB -0.316 29.994 30.300 0.017 0.000 0.856 37 R HN 0.499 nan 8.270 nan 0.000 0.436 38 E N -0.420 119.797 120.200 0.029 0.000 2.110 38 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 38 E C 1.747 178.375 176.600 0.046 0.000 0.988 38 E CA 1.046 57.466 56.400 0.034 0.000 0.804 38 E CB -0.027 29.691 29.700 0.030 0.000 0.745 38 E HN 0.455 nan 8.360 nan 0.000 0.458 39 A N 0.282 123.130 122.820 0.048 0.000 1.972 39 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 39 A C 2.301 179.942 177.584 0.096 0.000 1.169 39 A CA 1.338 53.415 52.037 0.066 0.000 0.635 39 A CB -0.372 18.656 19.000 0.048 0.000 0.810 39 A HN 0.184 nan 8.150 nan 0.000 0.446 40 V N -0.421 119.534 119.914 0.068 0.000 2.302 40 V HA -0.209 3.911 4.120 -0.000 0.000 0.243 40 V C 2.301 178.462 176.094 0.111 0.000 1.036 40 V CA 1.978 64.326 62.300 0.080 0.000 1.020 40 V CB -1.041 30.803 31.823 0.035 0.000 0.657 40 V HN 0.589 nan 8.190 nan 0.000 0.453 41 E N 0.499 120.743 120.200 0.073 0.000 2.049 41 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 41 E C 2.339 178.979 176.600 0.067 0.000 1.007 41 E CA 1.520 57.957 56.400 0.061 0.000 0.809 41 E CB -0.180 29.544 29.700 0.040 0.000 0.749 41 E HN 0.486 nan 8.360 nan 0.000 0.450 42 K N 0.090 120.529 120.400 0.066 0.000 2.103 42 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 42 K C 2.150 178.781 176.600 0.053 0.000 1.048 42 K CA 1.113 57.429 56.287 0.048 0.000 0.930 42 K CB -0.498 32.027 32.500 0.042 0.000 0.716 42 K HN 0.255 nan 8.250 nan 0.000 0.444 43 Y N 2.614 122.917 120.300 0.005 0.000 2.114 43 Y HA -0.294 4.256 4.550 -0.000 0.000 0.282 43 Y C 2.198 178.101 175.900 0.005 0.000 1.165 43 Y CA 1.806 59.909 58.100 0.005 0.000 1.148 43 Y CB -0.011 38.452 38.460 0.005 0.000 0.972 43 Y HN -0.018 nan 8.280 nan 0.000 0.504 44 K N -0.082 120.407 120.400 0.149 0.000 1.991 44 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 44 K C 2.155 178.730 176.600 -0.043 0.000 1.049 44 K CA 1.744 58.072 56.287 0.069 0.000 0.932 44 K CB -0.391 32.164 32.500 0.091 0.000 0.717 44 K HN 0.359 nan 8.250 nan 0.000 0.441 45 E N 0.739 120.925 120.200 -0.023 0.000 2.065 45 E HA -0.223 4.127 4.350 -0.000 0.000 0.201 45 E C 1.885 178.443 176.600 -0.070 0.000 1.016 45 E CA 1.662 58.041 56.400 -0.035 0.000 0.818 45 E CB -0.009 29.682 29.700 -0.015 0.000 0.749 45 E HN 0.271 nan 8.360 nan 0.000 0.453 46 L N -0.619 120.538 121.223 -0.110 0.000 2.590 46 L HA 0.149 4.489 4.340 -0.000 0.000 0.227 46 L C 0.477 177.231 176.870 -0.193 0.000 1.099 46 L CA -0.093 54.674 54.840 -0.122 0.000 0.872 46 L CB -0.008 41.997 42.059 -0.090 0.000 1.088 46 L HN -0.115 nan 8.230 nan 0.000 0.479 47 K N 0.302 120.495 120.400 -0.345 0.000 3.730 47 K HA -0.158 4.162 4.320 -0.000 0.000 0.276 47 K C -2.208 174.208 176.600 -0.307 0.000 0.904 47 K CA -0.248 55.779 56.287 -0.434 0.000 0.741 47 K CB -1.586 30.773 32.500 -0.234 0.000 1.542 47 K HN 0.258 nan 8.250 nan 0.000 0.446 48 P HA -0.011 nan 4.420 nan 0.000 0.271 48 P C 0.318 177.581 177.300 -0.062 0.000 1.244 48 P CA -0.120 62.901 63.100 -0.131 0.000 0.793 48 P CB 0.604 32.266 31.700 -0.062 0.000 0.984 49 D N -0.677 119.726 120.400 0.006 0.000 2.201 49 D HA 0.129 4.769 4.640 -0.000 0.000 0.209 49 D C 0.857 177.201 176.300 0.074 0.000 0.961 49 D CA 1.187 55.212 54.000 0.043 0.000 0.861 49 D CB 0.303 41.139 40.800 0.060 0.000 0.997 49 D HN 0.310 nan 8.370 nan 0.000 0.486 50 I N -0.042 120.567 120.570 0.065 0.000 3.002 50 I HA 0.302 4.472 4.170 -0.000 0.000 0.310 50 I C -0.775 175.380 176.117 0.064 0.000 1.087 50 I CA -0.975 60.358 61.300 0.055 0.000 1.017 50 I CB 3.102 41.101 38.000 -0.002 0.000 1.226 50 I HN -0.408 nan 8.210 nan 0.000 0.443 51 V N 1.285 121.234 119.914 0.059 0.000 2.577 51 V HA 0.414 4.534 4.120 -0.000 0.000 0.303 51 V C -0.330 175.771 176.094 0.012 0.000 1.042 51 V CA -0.623 61.711 62.300 0.056 0.000 0.872 51 V CB 2.056 33.944 31.823 0.108 0.000 0.998 51 V HN 0.855 nan 8.190 nan 0.000 0.423 52 T N 2.559 117.109 114.554 -0.006 0.000 2.743 52 T HA 0.741 5.091 4.350 -0.000 0.000 0.292 52 T C -0.616 174.094 174.700 0.018 0.000 0.972 52 T CA -0.506 61.585 62.100 -0.016 0.000 0.967 52 T CB 1.054 69.883 68.868 -0.065 0.000 0.926 52 T HN 0.541 nan 8.240 nan 0.000 0.459 53 M N 3.797 123.419 119.600 0.036 0.000 2.125 53 M HA 0.431 4.911 4.480 -0.000 0.000 0.321 53 M C -0.697 175.639 176.300 0.059 0.000 0.983 53 M CA -0.477 54.848 55.300 0.042 0.000 0.934 53 M CB 1.175 33.792 32.600 0.028 0.000 1.542 53 M HN 0.699 nan 8.290 nan 0.000 0.424 54 D N 3.166 123.603 120.400 0.062 0.000 2.399 54 D HA 0.160 4.800 4.640 -0.000 0.000 0.241 54 D C 0.614 176.942 176.300 0.048 0.000 1.133 54 D CA 0.373 54.413 54.000 0.067 0.000 0.890 54 D CB 0.813 41.653 40.800 0.066 0.000 1.201 54 D HN 0.716 nan 8.370 nan 0.000 0.432 55 I N 0.531 121.127 120.570 0.043 0.000 2.368 55 I HA -0.071 4.099 4.170 -0.000 0.000 0.238 55 I C 0.834 176.965 176.117 0.022 0.000 1.076 55 I CA 0.466 61.783 61.300 0.029 0.000 1.397 55 I CB -0.084 37.931 38.000 0.025 0.000 1.141 55 I HN 0.327 nan 8.210 nan 0.000 0.430 56 T N 4.466 119.033 114.554 0.022 0.000 2.743 56 T HA 0.415 4.765 4.350 -0.000 0.000 0.290 56 T C -0.258 174.455 174.700 0.022 0.000 0.908 56 T CA 0.399 62.510 62.100 0.017 0.000 1.092 56 T CB -0.113 68.763 68.868 0.014 0.000 0.882 56 T HN 0.081 nan 8.240 nan 0.000 0.531 57 M N 3.823 123.435 119.600 0.019 0.000 2.575 57 M HA 0.438 4.918 4.480 -0.000 0.000 0.284 57 M C -2.542 173.768 176.300 0.017 0.000 1.253 57 M CA -2.300 53.013 55.300 0.021 0.000 0.861 57 M CB 2.408 35.022 32.600 0.025 0.000 1.733 57 M HN 0.198 nan 8.290 nan 0.000 0.462 58 P HA 0.262 nan 4.420 nan 0.000 0.275 58 P C -0.226 177.082 177.300 0.013 0.000 1.266 58 P CA 0.090 63.198 63.100 0.014 0.000 0.793 58 P CB 0.495 32.204 31.700 0.015 0.000 1.074 59 E N -1.937 118.269 120.200 0.011 0.000 4.510 59 E HA -0.304 4.046 4.350 -0.000 0.000 0.189 59 E C 0.384 176.989 176.600 0.008 0.000 1.322 59 E CA 1.641 58.046 56.400 0.009 0.000 2.269 59 E CB -0.970 28.737 29.700 0.011 0.000 1.885 59 E HN 0.474 nan 8.360 nan 0.000 0.337 60 M N 1.682 121.288 119.600 0.009 0.000 2.271 60 M HA 0.271 4.751 4.480 -0.000 0.000 0.285 60 M C -1.081 175.224 176.300 0.008 0.000 1.059 60 M CA -0.753 54.551 55.300 0.007 0.000 0.940 60 M CB 1.516 34.120 32.600 0.006 0.000 1.636 60 M HN 0.222 nan 8.290 nan 0.000 0.460 61 N N 3.286 121.989 118.700 0.006 0.000 2.379 61 N HA 0.416 5.156 4.740 -0.000 0.000 0.260 61 N C 0.828 176.341 175.510 0.005 0.000 1.254 61 N CA 0.209 53.263 53.050 0.007 0.000 0.958 61 N CB 0.397 38.888 38.487 0.005 0.000 1.208 61 N HN 0.715 nan 8.380 nan 0.000 0.532 62 G N -0.060 108.745 108.800 0.008 0.000 2.418 62 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 62 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 62 G C 1.353 176.251 174.900 -0.003 0.000 1.158 62 G CA 0.788 45.892 45.100 0.007 0.000 0.771 62 G HN 0.613 nan 8.290 nan 0.000 0.545 63 I N 1.352 121.919 120.570 -0.005 0.000 2.163 63 I HA -0.139 4.031 4.170 -0.000 0.000 0.243 63 I C 2.208 178.315 176.117 -0.016 0.000 1.085 63 I CA 1.456 62.749 61.300 -0.011 0.000 1.347 63 I CB -0.644 37.349 38.000 -0.012 0.000 1.044 63 I HN 0.116 nan 8.210 nan 0.000 0.408 64 D N 1.525 121.917 120.400 -0.013 0.000 2.084 64 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 64 D C 2.314 178.600 176.300 -0.023 0.000 0.990 64 D CA 1.655 55.645 54.000 -0.016 0.000 0.826 64 D CB -0.259 40.535 40.800 -0.010 0.000 0.971 64 D HN 0.304 nan 8.370 nan 0.000 0.453 65 A N 1.458 124.266 122.820 -0.020 0.000 1.927 65 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 65 A C 2.404 179.955 177.584 -0.055 0.000 1.185 65 A CA 1.257 53.276 52.037 -0.029 0.000 0.639 65 A CB -0.868 18.123 19.000 -0.015 0.000 0.820 65 A HN 0.225 nan 8.150 nan 0.000 0.451 66 I N -0.888 119.654 120.570 -0.047 0.000 2.163 66 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 66 I C 2.514 178.589 176.117 -0.071 0.000 1.085 66 I CA 2.001 63.264 61.300 -0.061 0.000 1.347 66 I CB -0.544 37.434 38.000 -0.037 0.000 1.044 66 I HN 0.382 nan 8.210 nan 0.000 0.408 67 K N 0.402 120.771 120.400 -0.051 0.000 2.025 67 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 67 K C 2.113 178.680 176.600 -0.056 0.000 1.049 67 K CA 1.062 57.321 56.287 -0.046 0.000 0.933 67 K CB -0.058 32.423 32.500 -0.031 0.000 0.714 67 K HN 0.196 nan 8.250 nan 0.000 0.438 68 E N 1.015 121.182 120.200 -0.056 0.000 2.023 68 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 68 E C 2.110 178.651 176.600 -0.098 0.000 1.003 68 E CA 1.292 57.657 56.400 -0.057 0.000 0.809 68 E CB -0.382 29.293 29.700 -0.042 0.000 0.755 68 E HN 0.294 nan 8.360 nan 0.000 0.449 69 I N 1.009 121.483 120.570 -0.160 0.000 2.248 69 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 69 I C 2.470 178.438 176.117 -0.250 0.000 1.107 69 I CA 0.998 62.111 61.300 -0.313 0.000 1.373 69 I CB -0.209 37.474 38.000 -0.529 0.000 1.055 69 I HN 0.119 nan 8.210 nan 0.000 0.418 70 M N -0.195 119.311 119.600 -0.157 0.000 2.175 70 M HA -0.199 4.281 4.480 -0.000 0.000 0.264 70 M C 2.234 178.495 176.300 -0.065 0.000 1.063 70 M CA 1.632 56.871 55.300 -0.102 0.000 1.119 70 M CB -1.049 31.510 32.600 -0.068 0.000 1.377 70 M HN 0.187 nan 8.290 nan 0.000 0.415 71 K N 0.422 120.787 120.400 -0.057 0.000 2.097 71 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 71 K C 1.935 178.524 176.600 -0.019 0.000 1.049 71 K CA 1.111 57.379 56.287 -0.031 0.000 0.933 71 K CB -0.087 32.398 32.500 -0.025 0.000 0.717 71 K HN 0.283 nan 8.250 nan 0.000 0.442 72 I N -0.024 120.528 120.570 -0.030 0.000 2.333 72 I HA -0.143 4.027 4.170 -0.000 0.000 0.246 72 I C 0.401 176.541 176.117 0.038 0.000 1.106 72 I CA 0.686 61.993 61.300 0.012 0.000 1.411 72 I CB 0.209 38.230 38.000 0.034 0.000 1.082 72 I HN 0.062 nan 8.210 nan 0.000 0.420 73 D N -0.107 120.294 120.400 0.002 0.000 2.386 73 D HA 0.202 4.842 4.640 -0.000 0.000 0.247 73 D C -2.239 174.061 176.300 0.000 0.000 1.336 73 D CA -1.922 52.107 54.000 0.049 0.000 0.976 73 D CB 1.703 42.620 40.800 0.195 0.000 1.257 73 D HN -0.174 nan 8.370 nan 0.000 0.570 74 P HA 0.141 nan 4.420 nan 0.000 0.245 74 P C 0.068 177.374 177.300 0.010 0.000 1.212 74 P CA 0.322 63.421 63.100 -0.001 0.000 0.774 74 P CB 0.280 31.981 31.700 0.002 0.000 0.999 75 N N -0.721 117.997 118.700 0.030 0.000 2.235 75 N HA 0.174 4.914 4.740 -0.000 0.000 0.231 75 N C 0.458 176.004 175.510 0.059 0.000 1.177 75 N CA -0.186 52.888 53.050 0.040 0.000 0.874 75 N CB 0.583 39.096 38.487 0.043 0.000 1.097 75 N HN 0.013 nan 8.380 nan 0.000 0.518 76 A N 1.205 124.056 122.820 0.052 0.000 2.466 76 A HA 0.227 4.547 4.320 -0.000 0.000 0.238 76 A C 0.257 177.873 177.584 0.052 0.000 1.074 76 A CA 0.288 52.370 52.037 0.075 0.000 0.774 76 A CB 0.351 19.313 19.000 -0.063 0.000 1.015 76 A HN 0.114 nan 8.150 nan 0.000 0.498 77 K N 1.095 121.542 120.400 0.079 0.000 2.464 77 K HA 0.555 4.875 4.320 -0.000 0.000 0.252 77 K C -1.324 175.302 176.600 0.043 0.000 1.000 77 K CA 0.341 56.660 56.287 0.054 0.000 0.951 77 K CB 1.034 33.568 32.500 0.057 0.000 1.183 77 K HN 0.589 nan 8.250 nan 0.000 0.445 78 I N 4.762 125.345 120.570 0.023 0.000 2.436 78 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 78 I C -0.413 175.719 176.117 0.024 0.000 1.010 78 I CA -0.814 60.496 61.300 0.017 0.000 1.098 78 I CB 1.529 39.526 38.000 -0.005 0.000 1.266 78 I HN 0.356 nan 8.210 nan 0.000 0.434 79 I N 6.428 127.010 120.570 0.020 0.000 2.377 79 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 79 I C -0.476 175.674 176.117 0.054 0.000 0.987 79 I CA -0.901 60.418 61.300 0.032 0.000 1.185 79 I CB 2.211 40.205 38.000 -0.011 0.000 1.341 79 I HN 0.237 nan 8.210 nan 0.000 0.455 80 V N 6.334 126.310 119.914 0.105 0.000 2.513 80 V HA 0.425 4.545 4.120 -0.000 0.000 0.299 80 V C -0.508 175.682 176.094 0.160 0.000 1.035 80 V CA -0.303 62.066 62.300 0.115 0.000 0.889 80 V CB 1.601 33.487 31.823 0.104 0.000 0.988 80 V HN 0.935 nan 8.190 nan 0.000 0.440 81 C N 5.627 125.011 119.300 0.141 0.000 2.281 81 C HA 0.828 5.288 4.460 -0.000 0.000 0.325 81 C C 0.433 175.502 174.990 0.131 0.000 1.282 81 C CA -0.764 58.357 59.018 0.171 0.000 1.640 81 C CB -0.449 27.433 27.740 0.237 0.000 2.288 81 C HN 0.952 nan 8.230 nan 0.000 0.507 82 S N 2.002 117.785 115.700 0.138 0.000 2.638 82 S HA 0.910 5.380 4.470 -0.000 0.000 0.302 82 S C -0.376 174.251 174.600 0.045 0.000 1.096 82 S CA -0.492 57.763 58.200 0.090 0.000 0.953 82 S CB 1.515 64.781 63.200 0.110 0.000 1.107 82 S HN 1.215 nan 8.310 nan 0.000 0.503 83 A N 1.836 124.667 122.820 0.018 0.000 2.271 83 A HA 0.682 5.002 4.320 -0.000 0.000 0.288 83 A C 0.505 178.098 177.584 0.015 0.000 1.094 83 A CA -0.994 51.039 52.037 -0.007 0.000 0.828 83 A CB -0.016 18.976 19.000 -0.014 0.000 1.091 83 A HN 0.914 nan 8.150 nan 0.000 0.493 84 M N 0.593 120.197 119.600 0.007 0.000 2.240 84 M HA 0.366 4.846 4.480 -0.000 0.000 0.317 84 M C 1.290 177.597 176.300 0.011 0.000 1.087 84 M CA 1.371 56.683 55.300 0.020 0.000 1.176 84 M CB -0.205 32.404 32.600 0.014 0.000 1.439 84 M HN 1.394 nan 8.290 nan 0.000 0.452 85 G N 1.044 109.851 108.800 0.011 0.000 2.198 85 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 85 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 85 G C 0.316 175.213 174.900 -0.004 0.000 1.025 85 G CA 0.341 45.442 45.100 0.001 0.000 0.769 85 G HN 0.826 nan 8.290 nan 0.000 0.507 86 Q N -1.304 118.495 119.800 -0.003 0.000 2.135 86 Q HA 0.233 4.573 4.340 -0.000 0.000 0.222 86 Q C 2.072 178.051 176.000 -0.034 0.000 0.808 86 Q CA -0.206 55.591 55.803 -0.011 0.000 1.049 86 Q CB 0.266 29.005 28.738 0.002 0.000 1.168 86 Q HN 0.698 nan 8.270 nan 0.000 0.483 87 Q N 0.110 119.883 119.800 -0.045 0.000 2.197 87 Q HA -0.200 4.140 4.340 -0.000 0.000 0.207 87 Q C 1.869 177.809 176.000 -0.100 0.000 0.984 87 Q CA 1.556 57.306 55.803 -0.090 0.000 0.869 87 Q CB 0.047 28.742 28.738 -0.072 0.000 0.906 87 Q HN 0.407 nan 8.270 nan 0.000 0.426 88 A N 0.061 122.842 122.820 -0.065 0.000 1.969 88 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 88 A C 1.900 179.448 177.584 -0.060 0.000 1.169 88 A CA 1.086 53.088 52.037 -0.059 0.000 0.635 88 A CB -0.260 18.717 19.000 -0.039 0.000 0.810 88 A HN 0.293 nan 8.150 nan 0.000 0.445 89 M N -1.045 118.523 119.600 -0.053 0.000 2.349 89 M HA -0.037 4.443 4.480 -0.000 0.000 0.266 89 M C 1.899 178.163 176.300 -0.061 0.000 1.076 89 M CA 0.672 55.946 55.300 -0.044 0.000 1.126 89 M CB -0.016 32.569 32.600 -0.026 0.000 1.392 89 M HN 0.211 nan 8.290 nan 0.000 0.440 90 V N 0.615 120.471 119.914 -0.097 0.000 2.407 90 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 90 V C 2.147 178.149 176.094 -0.155 0.000 1.055 90 V CA 1.598 63.809 62.300 -0.147 0.000 1.049 90 V CB -0.560 31.087 31.823 -0.292 0.000 0.662 90 V HN 0.453 nan 8.190 nan 0.000 0.455 91 I N -0.298 120.185 120.570 -0.144 0.000 2.286 91 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 91 I C 2.495 178.569 176.117 -0.073 0.000 1.115 91 I CA 1.655 62.887 61.300 -0.114 0.000 1.392 91 I CB -0.366 37.576 38.000 -0.095 0.000 1.065 91 I HN 0.407 nan 8.210 nan 0.000 0.418 92 E N 0.726 120.890 120.200 -0.059 0.000 2.158 92 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 92 E C 2.338 178.917 176.600 -0.036 0.000 0.982 92 E CA 0.917 57.292 56.400 -0.041 0.000 0.823 92 E CB 0.007 29.687 29.700 -0.033 0.000 0.766 92 E HN 0.471 nan 8.360 nan 0.000 0.468 93 A N 1.366 124.163 122.820 -0.038 0.000 1.877 93 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 93 A C 2.126 179.697 177.584 -0.022 0.000 1.186 93 A CA 0.986 53.008 52.037 -0.024 0.000 0.620 93 A CB -0.540 18.452 19.000 -0.014 0.000 0.822 93 A HN 0.134 nan 8.150 nan 0.000 0.443 94 I N -0.576 119.973 120.570 -0.034 0.000 2.127 94 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 94 I C 2.465 178.570 176.117 -0.019 0.000 1.075 94 I CA 1.895 63.182 61.300 -0.022 0.000 1.334 94 I CB -0.611 37.365 38.000 -0.040 0.000 1.040 94 I HN 0.313 nan 8.210 nan 0.000 0.405 95 K N 0.990 121.374 120.400 -0.028 0.000 2.113 95 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 95 K C 2.175 178.763 176.600 -0.019 0.000 1.047 95 K CA 1.692 57.965 56.287 -0.022 0.000 0.928 95 K CB -0.277 32.208 32.500 -0.025 0.000 0.716 95 K HN 0.362 nan 8.250 nan 0.000 0.446 96 A N -0.402 122.405 122.820 -0.021 0.000 2.015 96 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 96 A C 1.752 179.323 177.584 -0.022 0.000 1.163 96 A CA 1.807 53.831 52.037 -0.021 0.000 0.646 96 A CB -0.112 18.874 19.000 -0.023 0.000 0.806 96 A HN 0.483 nan 8.150 nan 0.000 0.448 97 G N -2.600 106.190 108.800 -0.017 0.000 3.611 97 G HA2 0.332 4.292 3.960 -0.000 0.000 0.217 97 G HA3 0.332 4.292 3.960 -0.000 0.000 0.217 97 G C 0.529 175.426 174.900 -0.006 0.000 1.023 97 G CA 0.069 45.159 45.100 -0.016 0.000 0.887 97 G HN 1.294 nan 8.290 nan 0.000 0.420 98 A N 1.020 123.840 122.820 -0.001 0.000 2.587 98 A HA 0.457 4.777 4.320 -0.000 0.000 0.233 98 A C 1.376 178.980 177.584 0.033 0.000 1.049 98 A CA 1.098 53.146 52.037 0.018 0.000 0.754 98 A CB 0.333 19.351 19.000 0.031 0.000 0.977 98 A HN 0.228 nan 8.150 nan 0.000 0.509 99 K N 0.239 120.665 120.400 0.043 0.000 2.356 99 K HA 0.118 4.438 4.320 -0.000 0.000 0.195 99 K C -0.177 176.473 176.600 0.084 0.000 1.037 99 K CA 0.587 56.904 56.287 0.050 0.000 1.014 99 K CB 0.153 32.675 32.500 0.038 0.000 0.815 99 K HN 0.832 nan 8.250 nan 0.000 0.507 100 D N -1.142 119.330 120.400 0.119 0.000 2.808 100 D HA 0.175 4.815 4.640 -0.000 0.000 0.294 100 D C -1.636 174.837 176.300 0.288 0.000 1.278 100 D CA -0.626 53.506 54.000 0.219 0.000 0.756 100 D CB 0.740 41.603 40.800 0.105 0.000 1.271 100 D HN -0.139 nan 8.370 nan 0.000 0.425 101 F N -0.141 119.813 119.950 0.007 0.000 2.620 101 F HA 0.848 5.375 4.527 -0.000 0.000 0.320 101 F C -1.270 174.546 175.800 0.026 0.000 1.069 101 F CA -1.044 56.965 58.000 0.016 0.000 0.953 101 F CB 0.989 39.998 39.000 0.014 0.000 1.322 101 F HN 0.240 nan 8.300 nan 0.000 0.479 102 I N 1.997 122.492 120.570 -0.124 0.000 2.656 102 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 102 I C -1.090 175.044 176.117 0.028 0.000 1.144 102 I CA -1.165 60.043 61.300 -0.153 0.000 1.038 102 I CB 2.450 40.455 38.000 0.007 0.000 1.244 102 I HN 0.538 nan 8.210 nan 0.000 0.420 103 V N 5.193 125.098 119.914 -0.015 0.000 2.743 103 V HA 0.375 4.495 4.120 -0.000 0.000 0.301 103 V C -0.074 175.963 176.094 -0.096 0.000 1.057 103 V CA -0.749 61.558 62.300 0.012 0.000 1.006 103 V CB 1.448 33.283 31.823 0.019 0.000 1.024 103 V HN 0.602 nan 8.190 nan 0.000 0.473 104 K N 3.841 124.122 120.400 -0.199 0.000 2.206 104 K HA 0.535 4.855 4.320 -0.000 0.000 0.264 104 K C -2.582 173.864 176.600 -0.257 0.000 0.967 104 K CA -1.480 54.537 56.287 -0.450 0.000 0.844 104 K CB 1.367 33.614 32.500 -0.423 0.000 1.099 104 K HN 0.500 nan 8.250 nan 0.000 0.441 105 P HA 0.166 nan 4.420 nan 0.000 0.278 105 P C -0.732 176.353 177.300 -0.359 0.000 1.238 105 P CA -0.518 62.323 63.100 -0.432 0.000 0.794 105 P CB 0.377 31.950 31.700 -0.213 0.000 0.955 106 F N 0.194 120.110 119.950 -0.057 0.000 2.628 106 F HA 0.077 4.604 4.527 -0.000 0.000 0.362 106 F C 1.384 177.150 175.800 -0.056 0.000 1.148 106 F CA 0.691 58.651 58.000 -0.066 0.000 1.352 106 F CB -0.287 38.663 39.000 -0.083 0.000 1.081 106 F HN 0.298 nan 8.300 nan 0.000 0.605 107 Q N 3.759 123.652 119.800 0.155 0.000 2.347 107 Q HA 0.270 4.610 4.340 -0.000 0.000 0.265 107 Q C -1.838 174.188 176.000 0.043 0.000 1.024 107 Q CA -1.833 54.009 55.803 0.064 0.000 0.731 107 Q CB 2.051 30.803 28.738 0.024 0.000 1.245 107 Q HN 0.184 nan 8.270 nan 0.000 0.472 108 P HA -0.279 nan 4.420 nan 0.000 0.216 108 P C 1.192 178.483 177.300 -0.014 0.000 1.154 108 P CA 1.778 64.877 63.100 -0.003 0.000 0.865 108 P CB 0.190 31.889 31.700 -0.002 0.000 0.789 109 S N -0.711 114.985 115.700 -0.007 0.000 2.383 109 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 109 S C 1.946 176.531 174.600 -0.024 0.000 1.030 109 S CA 0.894 59.087 58.200 -0.011 0.000 1.002 109 S CB -0.804 62.392 63.200 -0.007 0.000 0.829 109 S HN 0.090 nan 8.310 nan 0.000 0.467 110 R N 0.746 121.228 120.500 -0.030 0.000 2.080 110 R HA 0.193 4.533 4.340 -0.000 0.000 0.222 110 R C 2.437 178.693 176.300 -0.073 0.000 1.107 110 R CA 1.017 57.084 56.100 -0.056 0.000 0.980 110 R CB -1.248 29.013 30.300 -0.066 0.000 0.879 110 R HN 0.402 nan 8.270 nan 0.000 0.439 111 V N 1.339 121.216 119.914 -0.062 0.000 2.250 111 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 111 V C 2.574 178.594 176.094 -0.123 0.000 1.060 111 V CA 1.892 64.127 62.300 -0.108 0.000 1.030 111 V CB -0.527 31.211 31.823 -0.142 0.000 0.643 111 V HN 0.052 nan 8.190 nan 0.000 0.445 112 V N -0.362 119.504 119.914 -0.080 0.000 2.307 112 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 112 V C 2.494 178.574 176.094 -0.022 0.000 1.045 112 V CA 2.317 64.592 62.300 -0.041 0.000 1.024 112 V CB -0.507 31.320 31.823 0.005 0.000 0.651 112 V HN 0.718 nan 8.190 nan 0.000 0.449 113 E N 0.169 120.352 120.200 -0.027 0.000 2.097 113 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 113 E C 2.171 178.753 176.600 -0.031 0.000 1.000 113 E CA 1.638 58.026 56.400 -0.020 0.000 0.804 113 E CB -0.240 29.442 29.700 -0.029 0.000 0.740 113 E HN 0.575 nan 8.360 nan 0.000 0.454 114 A N 0.721 123.502 122.820 -0.065 0.000 1.858 114 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 114 A C 2.114 179.656 177.584 -0.070 0.000 1.190 114 A CA 1.247 53.239 52.037 -0.076 0.000 0.617 114 A CB -0.713 18.218 19.000 -0.114 0.000 0.827 114 A HN 0.320 nan 8.150 nan 0.000 0.443 115 L N 0.787 121.938 121.223 -0.120 0.000 2.042 115 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 115 L C 2.171 179.037 176.870 -0.006 0.000 1.076 115 L CA 1.834 56.562 54.840 -0.187 0.000 0.749 115 L CB -1.022 40.731 42.059 -0.510 0.000 0.893 115 L HN 0.421 nan 8.230 nan 0.000 0.432 116 N N -0.513 118.230 118.700 0.071 0.000 2.080 116 N HA -0.194 4.546 4.740 -0.000 0.000 0.189 116 N C 1.868 177.418 175.510 0.068 0.000 1.036 116 N CA 1.081 54.207 53.050 0.126 0.000 0.846 116 N CB -0.271 38.277 38.487 0.101 0.000 1.015 116 N HN 0.271 nan 8.380 nan 0.000 0.423 117 K N 0.958 121.378 120.400 0.033 0.000 2.034 117 K HA -0.109 4.211 4.320 -0.000 0.000 0.214 117 K C 1.951 178.568 176.600 0.030 0.000 1.051 117 K CA 1.048 57.350 56.287 0.024 0.000 0.931 117 K CB -0.360 32.146 32.500 0.011 0.000 0.715 117 K HN -0.105 nan 8.250 nan 0.000 0.446 118 V N 0.939 120.867 119.914 0.024 0.000 2.568 118 V HA -0.208 3.912 4.120 -0.000 0.000 0.253 118 V C 0.814 176.935 176.094 0.044 0.000 1.072 118 V CA 1.305 63.622 62.300 0.028 0.000 1.084 118 V CB -0.158 31.672 31.823 0.012 0.000 0.676 118 V HN 0.307 nan 8.190 nan 0.000 0.469 119 S N 0.000 115.739 115.700 0.065 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.244 58.200 0.074 0.000 1.107 119 S CB 0.000 63.266 63.200 0.110 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517