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 3tmy_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 -0.001 0.000 0.244 2 G C 0.000 174.911 174.900 0.019 0.000 0.946 2 G CA 0.000 45.102 45.100 0.004 0.000 0.502 3 K N -0.574 119.829 120.400 0.005 0.000 2.625 3 K HA 0.423 4.742 4.320 -0.001 0.000 0.190 3 K C 0.105 176.776 176.600 0.118 0.000 1.174 3 K CA -0.380 55.921 56.287 0.023 0.000 1.103 3 K CB 0.744 33.042 32.500 -0.337 0.000 0.900 3 K HN 0.214 nan 8.250 nan 0.000 0.540 4 R N 1.699 122.242 120.500 0.072 0.000 2.196 4 R HA 0.308 4.647 4.340 -0.001 0.000 0.340 4 R C -0.821 175.511 176.300 0.054 0.000 1.043 4 R CA -0.568 55.559 56.100 0.046 0.000 0.883 4 R CB 1.558 31.857 30.300 -0.001 0.000 1.078 4 R HN -0.004 nan 8.270 nan 0.000 0.462 5 V N 4.964 124.913 119.914 0.058 0.000 2.427 5 V HA 0.271 4.390 4.120 -0.001 0.000 0.286 5 V C 0.408 176.505 176.094 0.006 0.000 1.034 5 V CA -0.775 61.541 62.300 0.026 0.000 0.893 5 V CB 1.948 33.768 31.823 -0.005 0.000 0.982 5 V HN 0.557 nan 8.190 nan 0.000 0.452 6 L N 6.501 127.732 121.223 0.014 0.000 2.257 6 L HA 0.558 4.898 4.340 -0.001 0.000 0.290 6 L C -0.658 176.222 176.870 0.017 0.000 1.044 6 L CA -0.223 54.628 54.840 0.019 0.000 0.810 6 L CB 0.963 43.048 42.059 0.042 0.000 1.193 6 L HN 0.585 nan 8.230 nan 0.000 0.425 7 I N 5.566 126.137 120.570 0.003 0.000 2.331 7 I HA 0.319 4.489 4.170 -0.001 0.000 0.292 7 I C -0.374 175.754 176.117 0.019 0.000 0.998 7 I CA -0.483 60.815 61.300 -0.003 0.000 1.267 7 I CB 1.776 39.759 38.000 -0.028 0.000 1.386 7 I HN 0.254 nan 8.210 nan 0.000 0.476 8 V N 5.497 125.429 119.914 0.031 0.000 2.483 8 V HA 0.573 4.693 4.120 -0.001 0.000 0.297 8 V C -0.711 175.414 176.094 0.051 0.000 1.027 8 V CA -0.451 61.874 62.300 0.041 0.000 0.855 8 V CB 1.768 33.618 31.823 0.045 0.000 0.995 8 V HN 0.751 nan 8.190 nan 0.000 0.424 9 D N 2.764 123.195 120.400 0.052 0.000 2.734 9 D HA 0.100 4.740 4.640 -0.001 0.000 0.224 9 D C -0.198 176.135 176.300 0.054 0.000 1.222 9 D CA -0.255 53.782 54.000 0.062 0.000 0.761 9 D CB 2.515 43.368 40.800 0.089 0.000 1.569 9 D HN 0.595 nan 8.370 nan 0.000 0.477 10 D N 0.839 121.269 120.400 0.051 0.000 2.317 10 D HA 0.072 4.712 4.640 -0.001 0.000 0.211 10 D C 0.618 176.951 176.300 0.054 0.000 0.966 10 D CA 0.012 54.039 54.000 0.045 0.000 0.876 10 D CB 0.020 40.842 40.800 0.036 0.000 0.927 10 D HN 0.321 nan 8.370 nan 0.000 0.519 11 A N 0.460 123.321 122.820 0.069 0.000 2.260 11 A HA 0.622 4.941 4.320 -0.001 0.000 0.312 11 A C 1.360 179.007 177.584 0.105 0.000 1.321 11 A CA -0.015 52.078 52.037 0.093 0.000 0.928 11 A CB 1.060 20.126 19.000 0.110 0.000 1.158 11 A HN 0.131 nan 8.150 nan 0.000 0.542 12 A N 2.710 125.595 122.820 0.108 0.000 1.933 12 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 12 A C 1.740 179.393 177.584 0.114 0.000 1.175 12 A CA 1.854 53.948 52.037 0.096 0.000 0.628 12 A CB -0.637 18.421 19.000 0.096 0.000 0.814 12 A HN 1.129 nan 8.150 nan 0.000 0.444 13 F N -0.309 119.664 119.950 0.038 0.000 2.095 13 F HA -0.180 4.347 4.527 -0.001 0.000 0.298 13 F C 2.130 177.974 175.800 0.073 0.000 1.104 13 F CA 2.220 60.247 58.000 0.044 0.000 1.232 13 F CB -0.348 38.670 39.000 0.030 0.000 0.987 13 F HN 0.205 nan 8.300 nan 0.000 0.475 14 M N 0.390 120.007 119.600 0.027 0.000 2.117 14 M HA -0.160 4.320 4.480 -0.001 0.000 0.262 14 M C 2.281 178.606 176.300 0.042 0.000 1.065 14 M CA 1.647 56.978 55.300 0.052 0.000 1.114 14 M CB -0.473 32.215 32.600 0.146 0.000 1.361 14 M HN 0.006 nan 8.290 nan 0.000 0.408 15 R N -0.967 119.545 120.500 0.019 0.000 2.081 15 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 15 R C 2.149 178.408 176.300 -0.069 0.000 1.131 15 R CA 1.718 57.815 56.100 -0.006 0.000 0.960 15 R CB -0.430 29.874 30.300 0.007 0.000 0.856 15 R HN 0.432 nan 8.270 nan 0.000 0.436 16 M N -0.208 119.324 119.600 -0.112 0.000 2.159 16 M HA -0.161 4.318 4.480 -0.001 0.000 0.263 16 M C 2.419 178.601 176.300 -0.197 0.000 1.063 16 M CA 1.504 56.720 55.300 -0.140 0.000 1.110 16 M CB -0.308 32.207 32.600 -0.141 0.000 1.374 16 M HN 0.201 nan 8.290 nan 0.000 0.411 17 M N 0.147 119.559 119.600 -0.313 0.000 2.067 17 M HA -0.195 4.285 4.480 -0.001 0.000 0.260 17 M C 2.289 178.494 176.300 -0.159 0.000 1.069 17 M CA 1.534 56.679 55.300 -0.257 0.000 1.117 17 M CB -0.530 31.866 32.600 -0.340 0.000 1.334 17 M HN 0.246 nan 8.290 nan 0.000 0.407 18 L N 0.849 121.969 121.223 -0.173 0.000 2.013 18 L HA -0.257 4.083 4.340 -0.001 0.000 0.212 18 L C 2.302 179.043 176.870 -0.216 0.000 1.073 18 L CA 1.965 56.612 54.840 -0.322 0.000 0.753 18 L CB -0.926 40.951 42.059 -0.304 0.000 0.890 18 L HN 0.238 nan 8.230 nan 0.000 0.432 19 K N -0.950 119.363 120.400 -0.145 0.000 2.074 19 K HA -0.253 4.067 4.320 -0.001 0.000 0.209 19 K C 1.860 178.409 176.600 -0.086 0.000 1.048 19 K CA 1.910 58.138 56.287 -0.099 0.000 0.926 19 K CB -0.168 32.288 32.500 -0.073 0.000 0.713 19 K HN 0.387 nan 8.250 nan 0.000 0.444 20 D N 0.291 120.636 120.400 -0.092 0.000 2.117 20 D HA -0.099 4.541 4.640 -0.001 0.000 0.198 20 D C 1.802 178.063 176.300 -0.063 0.000 0.982 20 D CA 0.996 54.957 54.000 -0.066 0.000 0.828 20 D CB 0.093 40.854 40.800 -0.064 0.000 0.967 20 D HN 0.179 nan 8.370 nan 0.000 0.464 21 I N -0.144 120.367 120.570 -0.098 0.000 2.163 21 I HA -0.223 3.947 4.170 -0.001 0.000 0.240 21 I C 1.982 178.046 176.117 -0.088 0.000 1.081 21 I CA 0.474 61.714 61.300 -0.101 0.000 1.353 21 I CB -0.272 37.633 38.000 -0.159 0.000 1.054 21 I HN 0.029 nan 8.210 nan 0.000 0.407 22 I N 1.167 121.664 120.570 -0.120 0.000 2.194 22 I HA -0.280 3.890 4.170 -0.001 0.000 0.246 22 I C 2.628 178.768 176.117 0.039 0.000 1.093 22 I CA 1.898 63.145 61.300 -0.088 0.000 1.355 22 I CB -1.125 36.797 38.000 -0.130 0.000 1.046 22 I HN 0.291 nan 8.210 nan 0.000 0.413 23 T N -0.763 113.797 114.554 0.010 0.000 2.770 23 T HA -0.160 4.190 4.350 -0.001 0.000 0.263 23 T C 1.984 176.701 174.700 0.028 0.000 1.039 23 T CA 0.966 63.082 62.100 0.027 0.000 1.142 23 T CB -0.253 68.616 68.868 0.002 0.000 0.868 23 T HN 0.232 nan 8.240 nan 0.000 0.435 24 K N 1.185 121.591 120.400 0.010 0.000 2.152 24 K HA 0.069 4.388 4.320 -0.001 0.000 0.206 24 K C 2.332 178.948 176.600 0.026 0.000 1.048 24 K CA 1.018 57.311 56.287 0.010 0.000 0.933 24 K CB -0.234 32.265 32.500 -0.001 0.000 0.721 24 K HN 0.346 nan 8.250 nan 0.000 0.447 25 A N -0.299 122.552 122.820 0.051 0.000 2.206 25 A HA 0.129 4.449 4.320 -0.001 0.000 0.211 25 A C 1.376 179.038 177.584 0.131 0.000 1.158 25 A CA 1.079 53.173 52.037 0.095 0.000 0.761 25 A CB -0.198 18.867 19.000 0.109 0.000 0.801 25 A HN 0.452 nan 8.150 nan 0.000 0.473 26 G N -2.868 105.985 108.800 0.089 0.000 2.179 26 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.220 26 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.220 26 G C 0.117 174.978 174.900 -0.066 0.000 0.990 26 G CA 0.216 45.315 45.100 -0.002 0.000 0.646 26 G HN 0.370 nan 8.290 nan 0.000 0.517 27 Y N 0.528 120.804 120.300 -0.040 0.000 2.282 27 Y HA 0.661 5.211 4.550 -0.000 0.000 0.335 27 Y C 1.016 176.893 175.900 -0.039 0.000 1.335 27 Y CA -0.422 57.653 58.100 -0.040 0.000 1.529 27 Y CB 0.522 38.953 38.460 -0.047 0.000 1.429 27 Y HN 0.161 nan 8.280 nan 0.000 0.563 28 E N -0.363 119.922 120.200 0.143 0.000 2.248 28 E HA 0.435 4.785 4.350 -0.001 0.000 0.267 28 E C -1.708 174.924 176.600 0.053 0.000 0.877 28 E CA -0.691 55.743 56.400 0.058 0.000 0.759 28 E CB 1.770 31.477 29.700 0.012 0.000 1.182 28 E HN 0.315 nan 8.360 nan 0.000 0.418 29 V N 4.216 124.143 119.914 0.022 0.000 2.313 29 V HA 0.084 4.204 4.120 -0.001 0.000 0.252 29 V C 1.120 177.213 176.094 -0.001 0.000 1.112 29 V CA 0.338 62.641 62.300 0.006 0.000 0.984 29 V CB 0.190 32.010 31.823 -0.005 0.000 1.157 29 V HN 0.873 nan 8.190 nan 0.000 0.493 30 A N 3.858 126.677 122.820 -0.003 0.000 1.940 30 A HA 0.369 4.689 4.320 -0.001 0.000 0.219 30 A C 1.311 178.886 177.584 -0.015 0.000 1.176 30 A CA 1.598 53.627 52.037 -0.014 0.000 0.631 30 A CB -0.214 18.770 19.000 -0.026 0.000 0.814 30 A HN 1.224 nan 8.150 nan 0.000 0.446 31 G N -2.345 106.450 108.800 -0.009 0.000 2.333 31 G HA2 0.475 4.435 3.960 -0.001 0.000 0.288 31 G HA3 0.475 4.435 3.960 -0.001 0.000 0.288 31 G C -1.576 173.324 174.900 0.000 0.000 1.286 31 G CA -0.322 44.775 45.100 -0.005 0.000 0.865 31 G HN 0.262 nan 8.290 nan 0.000 0.506 32 E N -1.334 118.870 120.200 0.006 0.000 2.446 32 E HA 0.750 5.100 4.350 -0.001 0.000 0.276 32 E C -0.487 176.126 176.600 0.020 0.000 0.969 32 E CA -0.623 55.783 56.400 0.012 0.000 0.800 32 E CB 2.507 32.212 29.700 0.009 0.000 1.341 32 E HN 1.192 nan 8.360 nan 0.000 0.460 33 A N -0.169 122.667 122.820 0.026 0.000 2.594 33 A HA 0.546 4.866 4.320 -0.001 0.000 0.295 33 A C -0.040 177.563 177.584 0.032 0.000 1.071 33 A CA -0.543 51.513 52.037 0.030 0.000 0.685 33 A CB 1.370 20.392 19.000 0.038 0.000 1.285 33 A HN 0.655 nan 8.150 nan 0.000 0.405 34 T N -1.876 112.696 114.554 0.030 0.000 3.023 34 T HA 0.309 4.659 4.350 -0.001 0.000 0.253 34 T C 0.302 175.020 174.700 0.030 0.000 1.038 34 T CA 0.687 62.805 62.100 0.031 0.000 0.962 34 T CB -0.688 68.197 68.868 0.028 0.000 1.018 34 T HN 1.061 nan 8.240 nan 0.000 0.521 35 N N -0.858 117.860 118.700 0.029 0.000 3.020 35 N HA 0.494 5.233 4.740 -0.001 0.000 0.248 35 N C 1.001 176.527 175.510 0.026 0.000 1.480 35 N CA -0.497 52.569 53.050 0.026 0.000 0.874 35 N CB 0.387 38.887 38.487 0.022 0.000 1.433 35 N HN -0.089 nan 8.380 nan 0.000 0.530 36 G N -0.466 108.347 108.800 0.022 0.000 2.422 36 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 36 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 36 G C 1.244 176.155 174.900 0.019 0.000 1.146 36 G CA 0.661 45.772 45.100 0.019 0.000 0.769 36 G HN 0.572 nan 8.290 nan 0.000 0.547 37 R N 0.061 120.573 120.500 0.019 0.000 2.062 37 R HA 0.025 4.365 4.340 -0.001 0.000 0.229 37 R C 2.435 178.751 176.300 0.027 0.000 1.128 37 R CA 1.251 57.363 56.100 0.020 0.000 0.960 37 R CB -0.299 30.011 30.300 0.017 0.000 0.855 37 R HN 0.433 nan 8.270 nan 0.000 0.432 38 E N -0.175 120.042 120.200 0.028 0.000 2.118 38 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 38 E C 1.704 178.329 176.600 0.043 0.000 0.992 38 E CA 1.169 57.588 56.400 0.032 0.000 0.804 38 E CB -0.017 29.700 29.700 0.028 0.000 0.741 38 E HN 0.437 nan 8.360 nan 0.000 0.458 39 A N 0.425 123.272 122.820 0.046 0.000 1.845 39 A HA -0.167 4.153 4.320 -0.001 0.000 0.215 39 A C 2.415 180.055 177.584 0.093 0.000 1.195 39 A CA 1.570 53.646 52.037 0.065 0.000 0.616 39 A CB -0.852 18.179 19.000 0.053 0.000 0.832 39 A HN 0.203 nan 8.150 nan 0.000 0.443 40 V N 0.089 120.044 119.914 0.067 0.000 2.380 40 V HA -0.311 3.809 4.120 -0.001 0.000 0.251 40 V C 2.449 178.608 176.094 0.108 0.000 1.063 40 V CA 2.414 64.759 62.300 0.075 0.000 1.055 40 V CB -0.857 30.987 31.823 0.034 0.000 0.657 40 V HN 0.645 nan 8.190 nan 0.000 0.455 41 E N -0.013 120.232 120.200 0.076 0.000 2.017 41 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 41 E C 2.327 178.968 176.600 0.068 0.000 0.997 41 E CA 1.317 57.754 56.400 0.063 0.000 0.804 41 E CB -0.081 29.643 29.700 0.041 0.000 0.757 41 E HN 0.560 nan 8.360 nan 0.000 0.448 42 K N -0.222 120.218 120.400 0.066 0.000 2.217 42 K HA -0.145 4.175 4.320 -0.001 0.000 0.202 42 K C 2.038 178.665 176.600 0.045 0.000 1.051 42 K CA 0.629 56.941 56.287 0.042 0.000 0.952 42 K CB -0.233 32.288 32.500 0.034 0.000 0.736 42 K HN 0.231 nan 8.250 nan 0.000 0.453 43 Y N 3.019 123.322 120.300 0.006 0.000 2.097 43 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 43 Y C 2.093 177.996 175.900 0.005 0.000 1.152 43 Y CA 1.717 59.820 58.100 0.006 0.000 1.136 43 Y CB 0.015 38.478 38.460 0.006 0.000 0.975 43 Y HN -0.086 nan 8.280 nan 0.000 0.498 44 K N 0.093 120.596 120.400 0.171 0.000 2.044 44 K HA -0.242 4.077 4.320 -0.001 0.000 0.210 44 K C 1.889 178.483 176.600 -0.009 0.000 1.049 44 K CA 2.207 58.550 56.287 0.093 0.000 0.927 44 K CB -0.304 32.253 32.500 0.095 0.000 0.713 44 K HN 0.562 nan 8.250 nan 0.000 0.443 45 E N 1.076 121.267 120.200 -0.015 0.000 2.006 45 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 45 E C 2.254 178.811 176.600 -0.072 0.000 0.993 45 E CA 1.004 57.385 56.400 -0.033 0.000 0.808 45 E CB -0.309 29.379 29.700 -0.019 0.000 0.764 45 E HN 0.184 nan 8.360 nan 0.000 0.449 46 L N 0.739 121.904 121.223 -0.097 0.000 2.079 46 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 46 L C 1.258 178.008 176.870 -0.199 0.000 1.081 46 L CA 0.775 55.541 54.840 -0.124 0.000 0.752 46 L CB -0.564 41.427 42.059 -0.113 0.000 0.896 46 L HN 0.207 nan 8.230 nan 0.000 0.433 47 K N 0.173 120.366 120.400 -0.346 0.000 3.451 47 K HA -0.161 4.159 4.320 -0.001 0.000 0.273 47 K C -2.139 174.242 176.600 -0.366 0.000 0.944 47 K CA -0.350 55.667 56.287 -0.450 0.000 0.734 47 K CB -0.954 31.414 32.500 -0.219 0.000 1.437 47 K HN 0.229 nan 8.250 nan 0.000 0.454 48 P HA 0.060 nan 4.420 nan 0.000 0.273 48 P C 0.240 177.485 177.300 -0.093 0.000 1.250 48 P CA -0.193 62.800 63.100 -0.178 0.000 0.793 48 P CB 0.520 32.158 31.700 -0.104 0.000 1.011 49 D N -0.568 119.825 120.400 -0.011 0.000 2.240 49 D HA 0.115 4.754 4.640 -0.001 0.000 0.206 49 D C 0.750 177.096 176.300 0.076 0.000 0.963 49 D CA 1.190 55.211 54.000 0.035 0.000 0.863 49 D CB 0.356 41.180 40.800 0.040 0.000 0.973 49 D HN 0.327 nan 8.370 nan 0.000 0.501 50 I N 0.232 120.845 120.570 0.073 0.000 2.828 50 I HA 0.295 4.465 4.170 -0.001 0.000 0.302 50 I C -0.883 175.280 176.117 0.076 0.000 1.101 50 I CA -1.022 60.320 61.300 0.071 0.000 1.031 50 I CB 3.156 41.171 38.000 0.025 0.000 1.231 50 I HN -0.418 nan 8.210 nan 0.000 0.427 51 V N 1.890 121.852 119.914 0.079 0.000 2.577 51 V HA 0.459 4.578 4.120 -0.001 0.000 0.303 51 V C -0.159 175.952 176.094 0.029 0.000 1.042 51 V CA -0.606 61.740 62.300 0.077 0.000 0.872 51 V CB 1.968 33.871 31.823 0.133 0.000 0.998 51 V HN 0.875 nan 8.190 nan 0.000 0.423 52 T N 2.447 117.006 114.554 0.009 0.000 2.767 52 T HA 0.785 5.135 4.350 -0.001 0.000 0.284 52 T C -0.606 174.111 174.700 0.029 0.000 0.973 52 T CA -0.561 61.537 62.100 -0.004 0.000 0.996 52 T CB 1.395 70.231 68.868 -0.054 0.000 0.927 52 T HN 0.574 nan 8.240 nan 0.000 0.456 53 M N 3.627 123.254 119.600 0.045 0.000 2.093 53 M HA 0.404 4.884 4.480 -0.001 0.000 0.297 53 M C -0.868 175.471 176.300 0.066 0.000 0.938 53 M CA -0.482 54.849 55.300 0.051 0.000 0.920 53 M CB 1.310 33.933 32.600 0.038 0.000 1.517 53 M HN 0.724 nan 8.290 nan 0.000 0.427 54 D N 3.096 123.538 120.400 0.071 0.000 2.400 54 D HA 0.100 4.740 4.640 -0.001 0.000 0.238 54 D C 0.691 177.022 176.300 0.051 0.000 1.157 54 D CA 0.489 54.534 54.000 0.074 0.000 0.889 54 D CB 0.788 41.633 40.800 0.074 0.000 1.199 54 D HN 0.728 nan 8.370 nan 0.000 0.436 55 I N 0.545 121.141 120.570 0.044 0.000 2.385 55 I HA -0.073 4.096 4.170 -0.001 0.000 0.244 55 I C 0.950 177.078 176.117 0.019 0.000 1.089 55 I CA 0.611 61.928 61.300 0.028 0.000 1.410 55 I CB -0.021 37.991 38.000 0.020 0.000 1.117 55 I HN 0.289 nan 8.210 nan 0.000 0.429 56 T N 4.272 118.836 114.554 0.017 0.000 2.728 56 T HA 0.556 4.906 4.350 -0.001 0.000 0.296 56 T C -0.267 174.444 174.700 0.018 0.000 0.940 56 T CA 0.103 62.211 62.100 0.013 0.000 1.013 56 T CB 0.389 69.261 68.868 0.008 0.000 0.912 56 T HN 0.046 nan 8.240 nan 0.000 0.484 57 M N 3.813 123.423 119.600 0.017 0.000 2.578 57 M HA 0.423 4.903 4.480 -0.001 0.000 0.276 57 M C -2.720 173.589 176.300 0.015 0.000 1.245 57 M CA -2.148 53.163 55.300 0.019 0.000 0.871 57 M CB 2.582 35.196 32.600 0.023 0.000 1.722 57 M HN 0.211 nan 8.290 nan 0.000 0.473 58 P HA 0.381 nan 4.420 nan 0.000 0.279 58 P C -0.355 176.953 177.300 0.013 0.000 1.252 58 P CA 0.102 63.209 63.100 0.013 0.000 0.811 58 P CB 0.894 32.602 31.700 0.014 0.000 1.035 59 E N -1.164 119.042 120.200 0.010 0.000 4.120 59 E HA -0.232 4.118 4.350 -0.001 0.000 0.191 59 E C -0.039 176.566 176.600 0.008 0.000 1.227 59 E CA 1.224 57.630 56.400 0.009 0.000 2.327 59 E CB -1.367 28.340 29.700 0.011 0.000 1.820 59 E HN 0.466 nan 8.360 nan 0.000 0.383 60 M N 1.981 121.587 119.600 0.010 0.000 2.393 60 M HA 0.316 4.795 4.480 -0.001 0.000 0.316 60 M C -0.008 176.297 176.300 0.010 0.000 1.087 60 M CA -0.839 54.466 55.300 0.008 0.000 0.937 60 M CB 1.792 34.396 32.600 0.007 0.000 1.668 60 M HN 0.234 nan 8.290 nan 0.000 0.438 61 N N 1.614 120.318 118.700 0.007 0.000 2.327 61 N HA 0.272 5.012 4.740 -0.001 0.000 0.257 61 N C 0.921 176.436 175.510 0.009 0.000 1.281 61 N CA 0.023 53.078 53.050 0.008 0.000 0.942 61 N CB 0.139 38.629 38.487 0.005 0.000 1.199 61 N HN 0.710 nan 8.380 nan 0.000 0.532 62 G N -0.391 108.417 108.800 0.012 0.000 2.408 62 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.217 62 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.217 62 G C 1.411 176.313 174.900 0.003 0.000 1.150 62 G CA 0.631 45.738 45.100 0.013 0.000 0.776 62 G HN 0.599 nan 8.290 nan 0.000 0.542 63 I N 1.095 121.666 120.570 0.001 0.000 2.252 63 I HA -0.105 4.065 4.170 -0.001 0.000 0.245 63 I C 2.142 178.253 176.117 -0.009 0.000 1.102 63 I CA 1.105 62.403 61.300 -0.005 0.000 1.385 63 I CB -0.411 37.586 38.000 -0.005 0.000 1.064 63 I HN 0.058 nan 8.210 nan 0.000 0.414 64 D N 1.724 122.121 120.400 -0.006 0.000 2.092 64 D HA -0.157 4.483 4.640 -0.001 0.000 0.193 64 D C 2.276 178.568 176.300 -0.014 0.000 0.994 64 D CA 1.802 55.797 54.000 -0.008 0.000 0.828 64 D CB -0.198 40.600 40.800 -0.004 0.000 0.963 64 D HN 0.329 nan 8.370 nan 0.000 0.450 65 A N 0.453 123.267 122.820 -0.011 0.000 2.015 65 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 65 A C 2.374 179.934 177.584 -0.041 0.000 1.163 65 A CA 0.661 52.687 52.037 -0.019 0.000 0.646 65 A CB -0.655 18.342 19.000 -0.005 0.000 0.806 65 A HN 0.190 nan 8.150 nan 0.000 0.448 66 I N -0.621 119.928 120.570 -0.036 0.000 2.226 66 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 66 I C 2.445 178.523 176.117 -0.065 0.000 1.100 66 I CA 1.486 62.753 61.300 -0.054 0.000 1.374 66 I CB -0.190 37.791 38.000 -0.033 0.000 1.057 66 I HN 0.263 nan 8.210 nan 0.000 0.413 67 K N 0.224 120.597 120.400 -0.044 0.000 2.057 67 K HA -0.202 4.118 4.320 -0.001 0.000 0.207 67 K C 2.145 178.715 176.600 -0.050 0.000 1.049 67 K CA 1.195 57.458 56.287 -0.040 0.000 0.931 67 K CB -0.048 32.436 32.500 -0.026 0.000 0.714 67 K HN 0.131 nan 8.250 nan 0.000 0.440 68 E N 0.887 121.057 120.200 -0.050 0.000 2.031 68 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 68 E C 1.964 178.514 176.600 -0.084 0.000 0.994 68 E CA 1.187 57.557 56.400 -0.050 0.000 0.800 68 E CB -0.175 29.504 29.700 -0.036 0.000 0.752 68 E HN 0.279 nan 8.360 nan 0.000 0.447 69 I N 0.293 120.778 120.570 -0.141 0.000 2.315 69 I HA -0.262 3.907 4.170 -0.001 0.000 0.248 69 I C 2.226 178.203 176.117 -0.234 0.000 1.117 69 I CA 0.704 61.841 61.300 -0.272 0.000 1.404 69 I CB -0.187 37.532 38.000 -0.469 0.000 1.071 69 I HN 0.095 nan 8.210 nan 0.000 0.419 70 M N 0.343 119.850 119.600 -0.156 0.000 2.202 70 M HA -0.205 4.275 4.480 -0.001 0.000 0.262 70 M C 2.145 178.402 176.300 -0.072 0.000 1.063 70 M CA 1.620 56.856 55.300 -0.105 0.000 1.097 70 M CB -0.974 31.585 32.600 -0.068 0.000 1.382 70 M HN 0.108 nan 8.290 nan 0.000 0.413 71 K N -0.257 120.106 120.400 -0.062 0.000 2.002 71 K HA -0.143 4.177 4.320 -0.001 0.000 0.209 71 K C 1.816 178.400 176.600 -0.027 0.000 1.048 71 K CA 1.268 57.534 56.287 -0.036 0.000 0.930 71 K CB -0.177 32.308 32.500 -0.026 0.000 0.714 71 K HN 0.108 nan 8.250 nan 0.000 0.438 72 I N 0.888 121.437 120.570 -0.036 0.000 2.226 72 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 72 I C 0.576 176.703 176.117 0.017 0.000 1.100 72 I CA 1.361 62.662 61.300 0.001 0.000 1.374 72 I CB -0.095 37.915 38.000 0.017 0.000 1.057 72 I HN 0.115 nan 8.210 nan 0.000 0.413 73 D N -0.237 120.146 120.400 -0.030 0.000 2.328 73 D HA 0.190 4.829 4.640 -0.001 0.000 0.243 73 D C -2.014 174.272 176.300 -0.023 0.000 1.324 73 D CA -1.871 52.135 54.000 0.010 0.000 0.966 73 D CB 1.311 42.174 40.800 0.105 0.000 1.324 73 D HN -0.082 nan 8.370 nan 0.000 0.549 74 P HA -0.089 nan 4.420 nan 0.000 0.224 74 P C 0.381 177.682 177.300 0.001 0.000 1.142 74 P CA 0.719 63.813 63.100 -0.010 0.000 0.778 74 P CB 0.392 32.092 31.700 -0.000 0.000 0.764 75 N N -0.725 117.987 118.700 0.019 0.000 2.238 75 N HA 0.184 4.923 4.740 -0.001 0.000 0.222 75 N C 0.429 175.969 175.510 0.050 0.000 1.133 75 N CA -0.156 52.914 53.050 0.033 0.000 0.854 75 N CB 0.344 38.856 38.487 0.042 0.000 1.041 75 N HN 0.089 nan 8.380 nan 0.000 0.510 76 A N 1.106 123.943 122.820 0.028 0.000 2.483 76 A HA 0.130 4.450 4.320 -0.001 0.000 0.238 76 A C 0.272 177.880 177.584 0.039 0.000 1.070 76 A CA 0.342 52.401 52.037 0.036 0.000 0.770 76 A CB 0.270 19.174 19.000 -0.161 0.000 1.008 76 A HN 0.130 nan 8.150 nan 0.000 0.497 77 K N 2.103 122.555 120.400 0.086 0.000 2.419 77 K HA 0.481 4.801 4.320 -0.001 0.000 0.244 77 K C -1.349 175.282 176.600 0.052 0.000 1.045 77 K CA 0.272 56.595 56.287 0.059 0.000 1.004 77 K CB 0.909 33.444 32.500 0.059 0.000 1.376 77 K HN 0.605 nan 8.250 nan 0.000 0.460 78 I N 3.297 123.882 120.570 0.024 0.000 2.441 78 I HA 0.425 4.594 4.170 -0.001 0.000 0.295 78 I C -0.281 175.847 176.117 0.019 0.000 0.994 78 I CA -0.827 60.485 61.300 0.020 0.000 1.144 78 I CB 1.505 39.503 38.000 -0.002 0.000 1.314 78 I HN 0.347 nan 8.210 nan 0.000 0.445 79 I N 6.155 126.735 120.570 0.017 0.000 2.436 79 I HA 0.353 4.523 4.170 -0.001 0.000 0.289 79 I C -0.611 175.536 176.117 0.050 0.000 1.010 79 I CA -0.854 60.458 61.300 0.019 0.000 1.098 79 I CB 2.163 40.148 38.000 -0.025 0.000 1.266 79 I HN 0.240 nan 8.210 nan 0.000 0.434 80 V N 6.737 126.709 119.914 0.098 0.000 2.481 80 V HA 0.386 4.505 4.120 -0.001 0.000 0.286 80 V C -0.383 175.811 176.094 0.166 0.000 1.042 80 V CA -0.211 62.159 62.300 0.118 0.000 0.928 80 V CB 1.264 33.151 31.823 0.107 0.000 0.986 80 V HN 0.885 nan 8.190 nan 0.000 0.462 81 C N 6.135 125.528 119.300 0.154 0.000 2.319 81 C HA 0.816 5.276 4.460 -0.001 0.000 0.335 81 C C 0.447 175.522 174.990 0.142 0.000 1.274 81 C CA -0.523 58.617 59.018 0.204 0.000 1.806 81 C CB -0.105 27.798 27.740 0.271 0.000 2.329 81 C HN 1.014 nan 8.230 nan 0.000 0.524 82 S N 1.699 117.479 115.700 0.133 0.000 2.632 82 S HA 0.893 5.363 4.470 -0.001 0.000 0.289 82 S C -0.564 174.048 174.600 0.020 0.000 1.115 82 S CA -0.622 57.616 58.200 0.063 0.000 0.889 82 S CB 1.494 64.723 63.200 0.049 0.000 1.116 82 S HN 1.133 nan 8.310 nan 0.000 0.486 83 A N 1.620 124.435 122.820 -0.009 0.000 2.286 83 A HA 0.695 5.015 4.320 -0.001 0.000 0.286 83 A C 0.271 177.844 177.584 -0.018 0.000 1.097 83 A CA -0.843 51.176 52.037 -0.030 0.000 0.821 83 A CB -0.039 18.942 19.000 -0.031 0.000 1.076 83 A HN 0.890 nan 8.150 nan 0.000 0.490 84 M N 0.630 120.218 119.600 -0.019 0.000 2.252 84 M HA 0.326 4.806 4.480 -0.001 0.000 0.321 84 M C 1.402 177.689 176.300 -0.021 0.000 1.070 84 M CA 2.030 57.323 55.300 -0.012 0.000 1.143 84 M CB 0.122 32.716 32.600 -0.009 0.000 1.498 84 M HN 1.393 nan 8.290 nan 0.000 0.445 85 G N 1.305 110.090 108.800 -0.026 0.000 2.179 85 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.257 85 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.257 85 G C 0.274 175.151 174.900 -0.038 0.000 1.010 85 G CA 0.352 45.433 45.100 -0.031 0.000 0.736 85 G HN 0.790 nan 8.290 nan 0.000 0.513 86 Q N -1.026 118.745 119.800 -0.048 0.000 2.172 86 Q HA 0.224 4.563 4.340 -0.001 0.000 0.217 86 Q C 2.198 178.147 176.000 -0.086 0.000 0.832 86 Q CA -0.202 55.570 55.803 -0.052 0.000 1.010 86 Q CB 0.169 28.885 28.738 -0.036 0.000 1.133 86 Q HN 0.689 nan 8.270 nan 0.000 0.489 87 Q N 0.540 120.277 119.800 -0.104 0.000 2.082 87 Q HA -0.292 4.048 4.340 -0.001 0.000 0.211 87 Q C 2.044 177.967 176.000 -0.128 0.000 1.002 87 Q CA 1.954 57.669 55.803 -0.146 0.000 0.868 87 Q CB -0.219 28.442 28.738 -0.128 0.000 0.931 87 Q HN 0.473 nan 8.270 nan 0.000 0.414 88 A N 0.514 123.283 122.820 -0.084 0.000 1.917 88 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 88 A C 2.017 179.561 177.584 -0.067 0.000 1.182 88 A CA 1.915 53.912 52.037 -0.067 0.000 0.633 88 A CB -0.493 18.479 19.000 -0.046 0.000 0.819 88 A HN 0.337 nan 8.150 nan 0.000 0.448 89 M N -1.215 118.347 119.600 -0.063 0.000 2.419 89 M HA -0.026 4.454 4.480 -0.001 0.000 0.264 89 M C 1.932 178.198 176.300 -0.057 0.000 1.082 89 M CA 0.516 55.788 55.300 -0.047 0.000 1.119 89 M CB -0.040 32.541 32.600 -0.032 0.000 1.398 89 M HN 0.225 nan 8.290 nan 0.000 0.453 90 V N 0.530 120.384 119.914 -0.101 0.000 2.295 90 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 90 V C 2.137 178.165 176.094 -0.111 0.000 1.049 90 V CA 1.895 64.111 62.300 -0.140 0.000 1.024 90 V CB -0.417 31.203 31.823 -0.338 0.000 0.648 90 V HN 0.400 nan 8.190 nan 0.000 0.447 91 I N -0.337 120.162 120.570 -0.118 0.000 2.151 91 I HA -0.296 3.874 4.170 -0.001 0.000 0.243 91 I C 2.545 178.639 176.117 -0.039 0.000 1.080 91 I CA 1.819 63.074 61.300 -0.075 0.000 1.339 91 I CB -0.379 37.579 38.000 -0.069 0.000 1.039 91 I HN 0.380 nan 8.210 nan 0.000 0.409 92 E N 0.479 120.656 120.200 -0.037 0.000 2.058 92 E HA -0.258 4.092 4.350 -0.001 0.000 0.194 92 E C 2.345 178.937 176.600 -0.013 0.000 0.997 92 E CA 1.371 57.758 56.400 -0.023 0.000 0.801 92 E CB -0.199 29.487 29.700 -0.023 0.000 0.746 92 E HN 0.548 nan 8.360 nan 0.000 0.450 93 A N 0.879 123.693 122.820 -0.010 0.000 1.933 93 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 93 A C 2.102 179.694 177.584 0.013 0.000 1.175 93 A CA 1.027 53.067 52.037 0.004 0.000 0.628 93 A CB -0.479 18.531 19.000 0.016 0.000 0.814 93 A HN 0.167 nan 8.150 nan 0.000 0.444 94 I N -0.972 119.609 120.570 0.018 0.000 2.353 94 I HA -0.212 3.958 4.170 -0.001 0.000 0.248 94 I C 2.373 178.500 176.117 0.016 0.000 1.119 94 I CA 1.337 62.656 61.300 0.032 0.000 1.417 94 I CB -0.174 37.856 38.000 0.051 0.000 1.078 94 I HN 0.240 nan 8.210 nan 0.000 0.421 95 K N 0.931 121.333 120.400 0.004 0.000 2.097 95 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 95 K C 2.174 178.773 176.600 -0.001 0.000 1.050 95 K CA 1.337 57.625 56.287 0.001 0.000 0.938 95 K CB -0.229 32.268 32.500 -0.005 0.000 0.718 95 K HN 0.273 nan 8.250 nan 0.000 0.442 96 A N 0.003 122.821 122.820 -0.003 0.000 2.019 96 A HA 0.007 4.327 4.320 -0.001 0.000 0.219 96 A C 1.651 179.230 177.584 -0.009 0.000 1.164 96 A CA 1.704 53.736 52.037 -0.007 0.000 0.644 96 A CB -0.268 18.726 19.000 -0.011 0.000 0.805 96 A HN 0.459 nan 8.150 nan 0.000 0.449 97 G N -3.263 105.536 108.800 -0.001 0.000 2.870 97 G HA2 0.316 4.276 3.960 -0.001 0.000 0.216 97 G HA3 0.316 4.276 3.960 -0.001 0.000 0.216 97 G C 0.343 175.245 174.900 0.003 0.000 0.973 97 G CA 0.071 45.168 45.100 -0.004 0.000 0.807 97 G HN 1.275 nan 8.290 nan 0.000 0.573 98 A N 0.705 123.534 122.820 0.015 0.000 2.466 98 A HA 0.606 4.926 4.320 -0.001 0.000 0.238 98 A C 1.459 179.067 177.584 0.040 0.000 1.074 98 A CA 0.768 52.823 52.037 0.029 0.000 0.774 98 A CB 0.489 19.518 19.000 0.050 0.000 1.015 98 A HN 0.132 nan 8.150 nan 0.000 0.498 99 K N 0.149 120.571 120.400 0.036 0.000 2.166 99 K HA 0.090 4.410 4.320 -0.001 0.000 0.201 99 K C -0.012 176.616 176.600 0.047 0.000 1.052 99 K CA 0.835 57.142 56.287 0.033 0.000 0.969 99 K CB 0.080 32.590 32.500 0.016 0.000 0.761 99 K HN 0.813 nan 8.250 nan 0.000 0.459 100 D N -1.172 119.258 120.400 0.050 0.000 2.759 100 D HA 0.381 5.020 4.640 -0.001 0.000 0.321 100 D C -1.535 174.826 176.300 0.102 0.000 1.267 100 D CA -0.686 53.334 54.000 0.034 0.000 0.933 100 D CB 1.418 42.158 40.800 -0.100 0.000 1.431 100 D HN -0.120 nan 8.370 nan 0.000 0.504 101 F N -0.470 119.485 119.950 0.009 0.000 2.631 101 F HA 0.721 5.248 4.527 -0.000 0.000 0.308 101 F C -1.600 174.219 175.800 0.031 0.000 1.097 101 F CA -0.955 57.057 58.000 0.020 0.000 0.952 101 F CB 1.071 40.084 39.000 0.021 0.000 1.307 101 F HN 0.189 nan 8.300 nan 0.000 0.450 102 I N 2.894 123.510 120.570 0.076 0.000 2.545 102 I HA 0.575 4.745 4.170 -0.001 0.000 0.292 102 I C -0.971 175.315 176.117 0.281 0.000 1.040 102 I CA -1.204 60.155 61.300 0.098 0.000 1.068 102 I CB 2.345 40.397 38.000 0.087 0.000 1.251 102 I HN 0.584 nan 8.210 nan 0.000 0.424 103 V N 5.624 125.686 119.914 0.247 0.000 2.834 103 V HA 0.434 4.554 4.120 -0.001 0.000 0.313 103 V C -0.257 175.854 176.094 0.028 0.000 1.060 103 V CA -0.788 61.612 62.300 0.168 0.000 0.989 103 V CB 1.842 33.749 31.823 0.140 0.000 1.041 103 V HN 0.608 nan 8.190 nan 0.000 0.459 104 K N 3.246 123.547 120.400 -0.164 0.000 2.207 104 K HA 0.569 4.889 4.320 -0.001 0.000 0.255 104 K C -2.622 173.849 176.600 -0.215 0.000 0.941 104 K CA -1.552 54.464 56.287 -0.451 0.000 0.825 104 K CB 1.648 33.832 32.500 -0.527 0.000 1.119 104 K HN 0.464 nan 8.250 nan 0.000 0.430 105 P HA 0.162 nan 4.420 nan 0.000 0.276 105 P C -0.799 176.387 177.300 -0.189 0.000 1.252 105 P CA -0.476 62.428 63.100 -0.327 0.000 0.802 105 P CB 0.384 32.016 31.700 -0.113 0.000 1.035 106 F N -0.098 119.867 119.950 0.024 0.000 2.543 106 F HA 0.153 4.679 4.527 -0.001 0.000 0.375 106 F C 1.455 177.256 175.800 0.002 0.000 1.075 106 F CA 0.526 58.528 58.000 0.003 0.000 1.225 106 F CB -0.276 38.713 39.000 -0.019 0.000 1.099 106 F HN 0.218 nan 8.300 nan 0.000 0.561 107 Q N 5.574 125.506 119.800 0.220 0.000 2.466 107 Q HA 0.230 4.570 4.340 -0.001 0.000 0.242 107 Q C -1.685 174.354 176.000 0.064 0.000 1.046 107 Q CA -1.831 54.037 55.803 0.108 0.000 0.841 107 Q CB 1.435 30.217 28.738 0.075 0.000 1.193 107 Q HN 0.278 nan 8.270 nan 0.000 0.508 108 P HA -0.261 nan 4.420 nan 0.000 0.216 108 P C 1.049 178.333 177.300 -0.027 0.000 1.154 108 P CA 1.606 64.699 63.100 -0.011 0.000 0.865 108 P CB 0.248 31.946 31.700 -0.004 0.000 0.789 109 S N -0.300 115.395 115.700 -0.008 0.000 2.370 109 S HA -0.170 4.299 4.470 -0.001 0.000 0.226 109 S C 1.840 176.422 174.600 -0.028 0.000 1.033 109 S CA 1.011 59.203 58.200 -0.013 0.000 1.011 109 S CB -0.931 62.267 63.200 -0.002 0.000 0.852 109 S HN 0.156 nan 8.310 nan 0.000 0.457 110 R N 0.748 121.233 120.500 -0.025 0.000 2.161 110 R HA 0.216 4.556 4.340 -0.001 0.000 0.213 110 R C 2.258 178.509 176.300 -0.082 0.000 1.055 110 R CA 0.697 56.769 56.100 -0.047 0.000 0.996 110 R CB -0.985 29.296 30.300 -0.031 0.000 0.901 110 R HN 0.400 nan 8.270 nan 0.000 0.456 111 V N 1.194 121.056 119.914 -0.086 0.000 2.270 111 V HA -0.195 3.925 4.120 -0.001 0.000 0.245 111 V C 2.510 178.500 176.094 -0.172 0.000 1.043 111 V CA 1.792 63.999 62.300 -0.154 0.000 1.014 111 V CB -0.586 31.108 31.823 -0.215 0.000 0.645 111 V HN 0.145 nan 8.190 nan 0.000 0.447 112 V N -0.211 119.625 119.914 -0.131 0.000 2.332 112 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 112 V C 2.368 178.411 176.094 -0.086 0.000 1.055 112 V CA 2.738 64.969 62.300 -0.114 0.000 1.038 112 V CB -0.323 31.475 31.823 -0.041 0.000 0.651 112 V HN 0.725 nan 8.190 nan 0.000 0.450 113 E N -0.099 120.059 120.200 -0.070 0.000 2.033 113 E HA -0.252 4.098 4.350 -0.001 0.000 0.199 113 E C 2.258 178.812 176.600 -0.077 0.000 1.011 113 E CA 1.750 58.115 56.400 -0.057 0.000 0.815 113 E CB -0.439 29.227 29.700 -0.056 0.000 0.755 113 E HN 0.719 nan 8.360 nan 0.000 0.451 114 A N 1.084 123.835 122.820 -0.116 0.000 1.873 114 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 114 A C 2.143 179.654 177.584 -0.122 0.000 1.193 114 A CA 1.441 53.399 52.037 -0.132 0.000 0.629 114 A CB -0.804 18.094 19.000 -0.170 0.000 0.826 114 A HN 0.314 nan 8.150 nan 0.000 0.447 115 L N 0.459 121.575 121.223 -0.178 0.000 2.013 115 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 115 L C 2.113 178.939 176.870 -0.073 0.000 1.073 115 L CA 1.983 56.679 54.840 -0.240 0.000 0.753 115 L CB -1.427 40.290 42.059 -0.570 0.000 0.890 115 L HN 0.396 nan 8.230 nan 0.000 0.432 116 N N -0.475 118.219 118.700 -0.010 0.000 2.166 116 N HA -0.187 4.553 4.740 -0.001 0.000 0.186 116 N C 1.863 177.399 175.510 0.043 0.000 1.019 116 N CA 0.999 54.099 53.050 0.084 0.000 0.856 116 N CB -0.124 38.403 38.487 0.067 0.000 0.993 116 N HN 0.348 nan 8.380 nan 0.000 0.426 117 K N 0.375 120.776 120.400 0.000 0.000 2.057 117 K HA -0.023 4.297 4.320 -0.001 0.000 0.207 117 K C 1.796 178.398 176.600 0.004 0.000 1.049 117 K CA 0.621 56.904 56.287 -0.005 0.000 0.931 117 K CB -0.105 32.378 32.500 -0.028 0.000 0.714 117 K HN -0.068 nan 8.250 nan 0.000 0.440 118 V N 1.258 121.172 119.914 -0.001 0.000 2.759 118 V HA -0.137 3.983 4.120 -0.001 0.000 0.256 118 V C 0.683 176.796 176.094 0.032 0.000 1.080 118 V CA 0.969 63.273 62.300 0.007 0.000 1.101 118 V CB 0.018 31.832 31.823 -0.014 0.000 0.698 118 V HN 0.258 nan 8.190 nan 0.000 0.477 119 S N 0.000 115.733 115.700 0.055 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 119 S CA 0.000 58.241 58.200 0.068 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