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 3knh_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 3.988 125.206 121.223 -0.008 0.000 1.435 2 L HA -0.150 4.190 4.340 -0.000 0.000 0.394 2 L C 0.583 177.445 176.870 -0.014 0.000 1.004 2 L CA 1.737 56.571 54.840 -0.011 0.000 1.225 2 L CB -0.610 41.443 42.059 -0.010 0.000 0.571 2 L HN 0.955 nan 8.230 nan 0.000 0.324 3 T N 0.003 114.547 114.554 -0.016 0.000 3.086 3 T HA 0.193 4.543 4.350 -0.000 0.000 0.250 3 T C 0.453 175.141 174.700 -0.020 0.000 1.074 3 T CA 0.638 62.727 62.100 -0.018 0.000 0.988 3 T CB 0.031 68.888 68.868 -0.018 0.000 0.988 3 T HN 0.773 nan 8.240 nan 0.000 0.530 4 D N 0.361 120.750 120.400 -0.018 0.000 2.400 4 D HA 0.140 4.780 4.640 -0.000 0.000 0.197 4 D C -2.812 173.483 176.300 -0.008 0.000 1.295 4 D CA -0.948 53.043 54.000 -0.015 0.000 0.878 4 D CB 1.903 42.694 40.800 -0.015 0.000 1.659 4 D HN -0.158 nan 8.370 nan 0.000 0.546 5 P HA -0.092 nan 4.420 nan 0.000 0.211 5 P C 1.770 179.077 177.300 0.012 0.000 1.179 5 P CA 0.862 63.963 63.100 0.002 0.000 0.910 5 P CB 0.261 31.970 31.700 0.014 0.000 0.785 6 I N 0.555 121.157 120.570 0.053 0.000 2.280 6 I HA -0.385 3.785 4.170 -0.000 0.000 0.226 6 I C 2.450 178.568 176.117 0.002 0.000 0.970 6 I CA 2.442 63.776 61.300 0.056 0.000 1.279 6 I CB -1.896 36.173 38.000 0.116 0.000 0.984 6 I HN -0.070 nan 8.210 nan 0.000 0.382 7 A N -0.048 122.770 122.820 -0.004 0.000 1.909 7 A HA -0.425 3.895 4.320 -0.000 0.000 0.221 7 A C 2.050 179.610 177.584 -0.039 0.000 1.223 7 A CA 2.891 54.910 52.037 -0.030 0.000 0.658 7 A CB -1.510 17.472 19.000 -0.029 0.000 0.831 7 A HN 0.671 nan 8.150 nan 0.000 0.462 8 D N -0.892 119.491 120.400 -0.029 0.000 2.137 8 D HA -0.290 4.350 4.640 -0.000 0.000 0.189 8 D C 2.024 178.302 176.300 -0.037 0.000 0.998 8 D CA 2.543 56.526 54.000 -0.030 0.000 0.839 8 D CB -0.297 40.491 40.800 -0.021 0.000 0.962 8 D HN 0.494 nan 8.370 nan 0.000 0.446 9 M N -0.067 119.511 119.600 -0.036 0.000 2.088 9 M HA -0.248 4.232 4.480 -0.000 0.000 0.256 9 M C 2.147 178.410 176.300 -0.061 0.000 1.071 9 M CA 1.761 57.034 55.300 -0.044 0.000 1.097 9 M CB -0.390 32.181 32.600 -0.048 0.000 1.315 9 M HN 0.236 nan 8.290 nan 0.000 0.406 10 L N -0.323 120.857 121.223 -0.072 0.000 2.081 10 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 10 L C 2.314 179.114 176.870 -0.117 0.000 1.080 10 L CA 1.930 56.707 54.840 -0.104 0.000 0.754 10 L CB -1.376 40.617 42.059 -0.110 0.000 0.893 10 L HN 0.418 nan 8.230 nan 0.000 0.433 11 T N -1.329 113.169 114.554 -0.093 0.000 2.985 11 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 11 T C 1.954 176.608 174.700 -0.078 0.000 1.076 11 T CA 0.724 62.770 62.100 -0.091 0.000 1.135 11 T CB -0.043 68.783 68.868 -0.070 0.000 0.890 11 T HN 0.258 nan 8.240 nan 0.000 0.480 12 R N 0.906 121.370 120.500 -0.061 0.000 2.064 12 R HA 0.025 4.365 4.340 -0.000 0.000 0.228 12 R C 2.318 178.583 176.300 -0.059 0.000 1.144 12 R CA 1.281 57.355 56.100 -0.044 0.000 0.932 12 R CB -0.477 29.809 30.300 -0.022 0.000 0.833 12 R HN 0.297 nan 8.270 nan 0.000 0.429 13 I N 0.863 121.392 120.570 -0.068 0.000 2.143 13 I HA -0.405 3.765 4.170 -0.000 0.000 0.245 13 I C 2.832 178.873 176.117 -0.127 0.000 1.068 13 I CA 1.820 63.071 61.300 -0.083 0.000 1.326 13 I CB -0.504 37.441 38.000 -0.092 0.000 1.028 13 I HN 0.327 nan 8.210 nan 0.000 0.412 14 R N 1.389 121.799 120.500 -0.149 0.000 2.092 14 R HA -0.177 4.163 4.340 -0.000 0.000 0.226 14 R C 1.981 178.182 176.300 -0.166 0.000 1.140 14 R CA 2.078 58.066 56.100 -0.187 0.000 0.910 14 R CB -0.356 29.830 30.300 -0.190 0.000 0.822 14 R HN 0.282 nan 8.270 nan 0.000 0.433 15 N N 0.469 119.096 118.700 -0.122 0.000 2.659 15 N HA -0.144 4.595 4.740 -0.000 0.000 0.194 15 N C 0.941 176.404 175.510 -0.079 0.000 1.140 15 N CA 1.122 54.115 53.050 -0.094 0.000 0.936 15 N CB -0.028 38.420 38.487 -0.064 0.000 0.970 15 N HN 0.401 nan 8.380 nan 0.000 0.449 16 A N -0.550 122.219 122.820 -0.085 0.000 2.115 16 A HA 0.039 4.359 4.320 -0.000 0.000 0.211 16 A C 2.074 179.624 177.584 -0.056 0.000 1.169 16 A CA 1.024 53.035 52.037 -0.042 0.000 0.787 16 A CB -0.105 18.886 19.000 -0.016 0.000 0.858 16 A HN 0.384 nan 8.150 nan 0.000 0.474 17 T N -3.310 111.128 114.554 -0.193 0.000 3.034 17 T HA 0.107 4.457 4.350 -0.000 0.000 0.248 17 T C 1.623 175.957 174.700 -0.611 0.000 1.040 17 T CA 0.381 62.237 62.100 -0.406 0.000 1.107 17 T CB -0.134 68.358 68.868 -0.626 0.000 0.932 17 T HN 0.192 nan 8.240 nan 0.000 0.474 18 R N 1.649 121.898 120.500 -0.419 0.000 2.369 18 R HA 0.146 4.486 4.340 -0.000 0.000 0.200 18 R C 1.355 177.521 176.300 -0.224 0.000 1.046 18 R CA 0.535 56.408 56.100 -0.377 0.000 1.057 18 R CB -0.433 29.746 30.300 -0.202 0.000 0.888 18 R HN 0.583 nan 8.270 nan 0.000 0.474 19 V N -5.887 113.929 119.914 -0.164 0.000 3.392 19 V HA 0.264 4.384 4.120 -0.000 0.000 0.294 19 V C -0.558 175.733 176.094 0.329 0.000 1.561 19 V CA -1.022 61.352 62.300 0.123 0.000 1.056 19 V CB -0.855 31.012 31.823 0.073 0.000 0.882 19 V HN 0.217 nan 8.190 nan 0.000 0.440 20 Y N 0.470 120.878 120.300 0.179 0.000 2.846 20 Y HA -0.202 4.348 4.550 -0.000 0.000 0.116 20 Y C 0.309 176.368 175.900 0.265 0.000 1.850 20 Y CA 1.174 59.541 58.100 0.444 0.000 1.087 20 Y CB -0.901 37.766 38.460 0.345 0.000 1.717 20 Y HN 0.592 nan 8.280 nan 0.000 0.317 21 K N 1.982 122.609 120.400 0.379 0.000 2.345 21 K HA 0.397 4.716 4.320 -0.000 0.000 0.255 21 K C 0.971 177.674 176.600 0.171 0.000 0.934 21 K CA -0.542 55.868 56.287 0.205 0.000 0.801 21 K CB 1.514 34.096 32.500 0.136 0.000 1.137 21 K HN 0.351 nan 8.250 nan 0.000 0.424 22 E N 1.970 122.215 120.200 0.075 0.000 2.149 22 E HA -0.261 4.089 4.350 -0.000 0.000 0.215 22 E C -0.453 176.230 176.600 0.138 0.000 1.055 22 E CA 2.348 58.779 56.400 0.051 0.000 0.870 22 E CB 0.101 29.835 29.700 0.055 0.000 0.764 22 E HN 0.655 nan 8.360 nan 0.000 0.463 23 S N -3.943 111.846 115.700 0.148 0.000 2.636 23 S HA 0.618 5.088 4.470 -0.000 0.000 0.266 23 S C -0.927 173.721 174.600 0.080 0.000 1.147 23 S CA -0.624 57.663 58.200 0.145 0.000 0.815 23 S CB 1.970 65.303 63.200 0.221 0.000 1.119 23 S HN 0.002 nan 8.310 nan 0.000 0.470 24 T N 1.671 116.244 114.554 0.032 0.000 2.982 24 T HA 0.635 4.985 4.350 -0.000 0.000 0.321 24 T C -1.952 172.750 174.700 0.003 0.000 1.229 24 T CA -0.727 61.385 62.100 0.020 0.000 1.044 24 T CB 1.584 70.466 68.868 0.023 0.000 1.184 24 T HN 0.806 nan 8.240 nan 0.000 0.477 25 D N 0.817 121.235 120.400 0.030 0.000 2.437 25 D HA 0.750 5.390 4.640 -0.000 0.000 0.259 25 D C -0.268 176.137 176.300 0.175 0.000 1.118 25 D CA -0.923 53.130 54.000 0.087 0.000 1.017 25 D CB 1.196 42.047 40.800 0.084 0.000 1.120 25 D HN 0.504 nan 8.370 nan 0.000 0.541 26 V N -2.373 117.715 119.914 0.290 0.000 3.167 26 V HA 0.437 4.556 4.120 -0.000 0.000 0.293 26 V C -3.106 172.828 176.094 -0.266 0.000 1.379 26 V CA -2.103 60.286 62.300 0.149 0.000 1.019 26 V CB 2.347 34.172 31.823 0.003 0.000 1.115 26 V HN 0.341 nan 8.190 nan 0.000 0.442 27 P HA 0.278 nan 4.420 nan 0.000 0.260 27 P C -0.089 176.928 177.300 -0.472 0.000 1.185 27 P CA 0.854 63.467 63.100 -0.812 0.000 0.763 27 P CB 0.420 31.899 31.700 -0.369 0.000 0.776 28 A N 3.590 126.117 122.820 -0.488 0.000 2.507 28 A HA 0.422 4.742 4.320 -0.000 0.000 0.235 28 A C 0.466 177.949 177.584 -0.169 0.000 1.070 28 A CA 0.689 52.567 52.037 -0.265 0.000 0.768 28 A CB -0.052 18.823 19.000 -0.209 0.000 1.011 28 A HN 0.456 nan 8.150 nan 0.000 0.502 29 S N -0.685 114.940 115.700 -0.125 0.000 2.582 29 S HA 0.250 4.719 4.470 -0.000 0.000 0.296 29 S C 0.740 175.319 174.600 -0.035 0.000 1.118 29 S CA -0.038 58.129 58.200 -0.054 0.000 0.947 29 S CB 0.726 63.924 63.200 -0.004 0.000 1.131 29 S HN 1.034 nan 8.310 nan 0.000 0.453 30 R N 2.863 123.361 120.500 -0.003 0.000 2.185 30 R HA -0.152 4.188 4.340 -0.000 0.000 0.247 30 R C 1.166 177.504 176.300 0.064 0.000 1.159 30 R CA 2.039 58.147 56.100 0.013 0.000 0.988 30 R CB -0.432 29.887 30.300 0.032 0.000 0.871 30 R HN 0.618 nan 8.270 nan 0.000 0.458 31 F N 1.402 121.316 119.950 -0.060 0.000 2.270 31 F HA 0.101 4.627 4.527 -0.000 0.000 0.295 31 F C 1.824 177.593 175.800 -0.052 0.000 1.087 31 F CA 1.032 59.005 58.000 -0.045 0.000 1.365 31 F CB 0.034 39.012 39.000 -0.037 0.000 1.056 31 F HN -0.110 nan 8.300 nan 0.000 0.506 32 K N 0.205 120.512 120.400 -0.155 0.000 2.148 32 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 32 K C 1.888 178.333 176.600 -0.258 0.000 1.050 32 K CA 1.508 57.649 56.287 -0.243 0.000 0.942 32 K CB -0.203 32.206 32.500 -0.151 0.000 0.724 32 K HN 0.394 nan 8.250 nan 0.000 0.446 33 E N 0.952 121.000 120.200 -0.254 0.000 2.051 33 E HA -0.165 4.184 4.350 -0.000 0.000 0.192 33 E C 1.635 178.163 176.600 -0.120 0.000 0.991 33 E CA 0.831 57.055 56.400 -0.294 0.000 0.799 33 E CB 0.071 29.594 29.700 -0.295 0.000 0.748 33 E HN 0.190 nan 8.360 nan 0.000 0.449 34 E N 0.292 120.407 120.200 -0.140 0.000 2.501 34 E HA -0.144 4.206 4.350 -0.000 0.000 0.203 34 E C 1.736 178.249 176.600 -0.145 0.000 1.072 34 E CA 0.667 57.002 56.400 -0.108 0.000 0.885 34 E CB 0.017 29.640 29.700 -0.129 0.000 0.813 34 E HN 0.428 nan 8.360 nan 0.000 0.556 35 I N -0.548 119.909 120.570 -0.189 0.000 3.025 35 I HA -0.144 4.026 4.170 -0.000 0.000 0.236 35 I C 2.159 178.267 176.117 -0.016 0.000 1.063 35 I CA 0.192 61.397 61.300 -0.158 0.000 1.476 35 I CB -0.324 37.532 38.000 -0.241 0.000 1.331 35 I HN -0.004 nan 8.210 nan 0.000 0.457 36 L N 0.892 122.131 121.223 0.027 0.000 2.081 36 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 36 L C 2.612 179.615 176.870 0.222 0.000 1.080 36 L CA 1.377 56.309 54.840 0.154 0.000 0.754 36 L CB -0.653 41.553 42.059 0.244 0.000 0.893 36 L HN 0.250 nan 8.230 nan 0.000 0.433 37 R N 0.464 121.150 120.500 0.311 0.000 2.328 37 R HA -0.081 4.258 4.340 -0.000 0.000 0.207 37 R C 1.854 178.201 176.300 0.079 0.000 1.056 37 R CA 0.902 57.130 56.100 0.213 0.000 1.016 37 R CB -0.020 30.452 30.300 0.287 0.000 0.872 37 R HN 0.452 nan 8.270 nan 0.000 0.471 38 I N -0.248 120.365 120.570 0.071 0.000 2.927 38 I HA -0.137 4.033 4.170 -0.000 0.000 0.268 38 I C 1.676 177.838 176.117 0.075 0.000 1.153 38 I CA 0.027 61.358 61.300 0.052 0.000 1.459 38 I CB 0.068 38.093 38.000 0.041 0.000 1.149 38 I HN 0.111 nan 8.210 nan 0.000 0.443 39 L N 0.872 122.162 121.223 0.111 0.000 2.201 39 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 39 L C 2.588 179.525 176.870 0.113 0.000 1.105 39 L CA 1.747 56.699 54.840 0.187 0.000 0.775 39 L CB -1.316 40.846 42.059 0.172 0.000 0.913 39 L HN 0.228 nan 8.230 nan 0.000 0.440 40 A N -0.329 122.518 122.820 0.046 0.000 1.881 40 A HA -0.091 4.229 4.320 -0.000 0.000 0.210 40 A C 2.409 179.970 177.584 -0.039 0.000 1.239 40 A CA 0.461 52.494 52.037 -0.007 0.000 0.629 40 A CB -0.466 18.497 19.000 -0.062 0.000 0.906 40 A HN 0.208 nan 8.150 nan 0.000 0.460 41 R N 0.006 120.486 120.500 -0.034 0.000 2.154 41 R HA -0.193 4.147 4.340 -0.000 0.000 0.248 41 R C 1.289 177.555 176.300 -0.057 0.000 1.155 41 R CA 1.993 58.071 56.100 -0.038 0.000 0.979 41 R CB -0.265 30.025 30.300 -0.017 0.000 0.869 41 R HN 0.479 nan 8.270 nan 0.000 0.452 42 E N -1.280 118.874 120.200 -0.076 0.000 2.140 42 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 42 E C 1.289 177.729 176.600 -0.266 0.000 0.973 42 E CA 1.228 57.536 56.400 -0.153 0.000 0.829 42 E CB 0.243 29.851 29.700 -0.154 0.000 0.781 42 E HN 0.642 nan 8.360 nan 0.000 0.466 43 G N -0.129 108.517 108.800 -0.257 0.000 2.273 43 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.162 43 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.162 43 G C 0.617 175.391 174.900 -0.209 0.000 1.006 43 G CA -0.046 44.908 45.100 -0.244 0.000 0.704 43 G HN 0.137 nan 8.290 nan 0.000 0.487 44 F N 1.452 121.424 119.950 0.036 0.000 2.456 44 F HA 0.409 4.936 4.527 -0.000 0.000 0.298 44 F C 1.586 177.397 175.800 0.019 0.000 1.104 44 F CA 0.799 58.815 58.000 0.026 0.000 1.435 44 F CB 0.003 39.013 39.000 0.016 0.000 1.078 44 F HN 0.381 nan 8.300 nan 0.000 0.546 45 I N -4.075 116.598 120.570 0.173 0.000 3.191 45 I HA 0.352 4.522 4.170 -0.000 0.000 0.313 45 I C 0.600 176.769 176.117 0.087 0.000 1.193 45 I CA -1.115 60.263 61.300 0.131 0.000 0.968 45 I CB 2.030 40.099 38.000 0.115 0.000 1.262 45 I HN -0.370 nan 8.210 nan 0.000 0.456 46 K N 1.250 121.714 120.400 0.106 0.000 1.991 46 K HA 0.351 4.671 4.320 -0.000 0.000 0.207 46 K C 0.826 177.447 176.600 0.035 0.000 1.045 46 K CA 1.289 57.627 56.287 0.086 0.000 0.937 46 K CB -0.101 32.488 32.500 0.149 0.000 0.720 46 K HN 0.943 nan 8.250 nan 0.000 0.438 47 G N -1.535 107.288 108.800 0.040 0.000 2.392 47 G HA2 0.249 4.209 3.960 -0.000 0.000 0.260 47 G HA3 0.249 4.209 3.960 -0.000 0.000 0.260 47 G C -1.502 173.344 174.900 -0.089 0.000 1.226 47 G CA -0.338 44.687 45.100 -0.125 0.000 0.913 47 G HN 0.169 nan 8.290 nan 0.000 0.483 48 Y N -1.470 118.813 120.300 -0.028 0.000 3.326 48 Y HA 0.875 5.425 4.550 -0.000 0.000 0.269 48 Y C -0.259 175.580 175.900 -0.102 0.000 2.118 48 Y CA -0.678 57.337 58.100 -0.142 0.000 0.942 48 Y CB 0.885 39.290 38.460 -0.091 0.000 1.585 48 Y HN 1.033 nan 8.280 nan 0.000 0.542 49 E N 0.548 120.991 120.200 0.405 0.000 4.553 49 E HA 0.145 4.494 4.350 -0.000 0.000 0.379 49 E C -1.773 174.899 176.600 0.120 0.000 1.100 49 E CA -0.538 56.013 56.400 0.251 0.000 0.728 49 E CB 0.244 30.064 29.700 0.199 0.000 1.158 49 E HN 0.712 nan 8.360 nan 0.000 0.596 50 R N 1.650 122.202 120.500 0.086 0.000 2.698 50 R HA 0.355 4.695 4.340 -0.000 0.000 0.266 50 R C 0.730 177.069 176.300 0.066 0.000 1.026 50 R CA 0.804 56.923 56.100 0.032 0.000 1.102 50 R CB 0.722 31.029 30.300 0.011 0.000 0.978 50 R HN 0.438 nan 8.270 nan 0.000 0.436 51 V N -1.952 118.009 119.914 0.078 0.000 3.247 51 V HA 0.621 4.741 4.120 -0.000 0.000 0.310 51 V C -1.235 174.913 176.094 0.091 0.000 1.409 51 V CA -0.805 61.545 62.300 0.084 0.000 1.013 51 V CB 2.392 34.264 31.823 0.080 0.000 1.118 51 V HN 0.627 nan 8.190 nan 0.000 0.480 52 D N -0.788 119.652 120.400 0.066 0.000 2.966 52 D HA 0.705 5.345 4.640 -0.000 0.000 0.222 52 D C -1.541 174.760 176.300 0.002 0.000 1.292 52 D CA 0.004 54.037 54.000 0.054 0.000 0.907 52 D CB 2.165 42.990 40.800 0.042 0.000 1.621 52 D HN 0.668 nan 8.370 nan 0.000 0.557 53 V N 2.738 122.645 119.914 -0.012 0.000 2.443 53 V HA 0.246 4.366 4.120 -0.000 0.000 0.293 53 V C -0.391 175.691 176.094 -0.021 0.000 1.021 53 V CA -0.965 61.286 62.300 -0.082 0.000 0.848 53 V CB 1.605 33.272 31.823 -0.260 0.000 0.998 53 V HN 0.707 nan 8.190 nan 0.000 0.424 54 D N 4.454 124.844 120.400 -0.016 0.000 2.730 54 D HA -0.173 4.467 4.640 -0.000 0.000 0.227 54 D C 1.400 177.713 176.300 0.023 0.000 1.196 54 D CA 1.660 55.662 54.000 0.002 0.000 0.620 54 D CB -0.788 40.010 40.800 -0.003 0.000 1.012 54 D HN 1.344 nan 8.370 nan 0.000 0.411 55 G N -0.479 108.340 108.800 0.031 0.000 2.205 55 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.261 55 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.261 55 G C 0.294 175.238 174.900 0.074 0.000 0.980 55 G CA 0.348 45.474 45.100 0.043 0.000 0.632 55 G HN 0.501 nan 8.290 nan 0.000 0.533 56 K N 2.639 123.105 120.400 0.111 0.000 2.294 56 K HA 0.328 4.648 4.320 -0.000 0.000 0.288 56 K C -2.067 174.726 176.600 0.321 0.000 1.072 56 K CA -0.996 55.427 56.287 0.227 0.000 0.960 56 K CB 0.768 33.467 32.500 0.332 0.000 1.043 56 K HN 0.279 nan 8.250 nan 0.000 0.455 57 P HA -0.074 nan 4.420 nan 0.000 0.265 57 P C -1.081 176.256 177.300 0.062 0.000 1.193 57 P CA 0.537 63.688 63.100 0.085 0.000 0.765 57 P CB 0.428 32.119 31.700 -0.015 0.000 0.823 58 Y N 1.290 121.572 120.300 -0.030 0.000 2.728 58 Y HA 0.552 5.102 4.550 -0.000 0.000 0.330 58 Y C -0.252 175.614 175.900 -0.057 0.000 1.234 58 Y CA -0.836 57.240 58.100 -0.040 0.000 1.070 58 Y CB 1.692 40.135 38.460 -0.028 0.000 1.300 58 Y HN 0.115 nan 8.280 nan 0.000 0.467 59 L N 2.362 123.641 121.223 0.094 0.000 2.476 59 L HA 0.579 4.918 4.340 -0.000 0.000 0.269 59 L C -0.791 176.080 176.870 0.001 0.000 0.965 59 L CA -0.942 53.895 54.840 -0.005 0.000 0.845 59 L CB 1.718 43.699 42.059 -0.130 0.000 1.259 59 L HN 0.380 nan 8.230 nan 0.000 0.403 60 R N 1.859 122.328 120.500 -0.053 0.000 2.357 60 R HA 0.559 4.899 4.340 -0.000 0.000 0.296 60 R C -0.845 175.266 176.300 -0.315 0.000 1.052 60 R CA -0.598 55.389 56.100 -0.187 0.000 0.988 60 R CB 2.172 32.303 30.300 -0.281 0.000 1.025 60 R HN 0.354 nan 8.270 nan 0.000 0.469 61 V N 5.543 125.295 119.914 -0.271 0.000 2.304 61 V HA 0.208 4.328 4.120 -0.000 0.000 0.278 61 V C -0.786 175.198 176.094 -0.182 0.000 1.018 61 V CA -0.905 61.280 62.300 -0.192 0.000 0.814 61 V CB 0.605 32.405 31.823 -0.038 0.000 1.021 61 V HN 0.504 nan 8.190 nan 0.000 0.440 62 Y N 4.747 125.099 120.300 0.086 0.000 2.402 62 Y HA 0.386 4.936 4.550 -0.000 0.000 0.333 62 Y C 0.115 176.076 175.900 0.102 0.000 1.076 62 Y CA -1.032 57.111 58.100 0.073 0.000 1.299 62 Y CB 0.389 38.875 38.460 0.043 0.000 1.197 62 Y HN 0.333 nan 8.280 nan 0.000 0.517 63 L N 4.523 125.916 121.223 0.285 0.000 2.276 63 L HA 0.317 4.657 4.340 -0.000 0.000 0.286 63 L C 0.150 177.274 176.870 0.424 0.000 1.061 63 L CA -1.072 53.986 54.840 0.363 0.000 0.807 63 L CB 1.007 43.407 42.059 0.569 0.000 1.177 63 L HN 0.524 nan 8.230 nan 0.000 0.429 64 K N 3.195 123.821 120.400 0.376 0.000 2.201 64 K HA 0.461 4.781 4.320 -0.000 0.000 0.278 64 K C -1.428 175.503 176.600 0.552 0.000 1.027 64 K CA -0.323 56.174 56.287 0.351 0.000 0.909 64 K CB 0.717 33.333 32.500 0.194 0.000 1.062 64 K HN 0.314 nan 8.250 nan 0.000 0.465 65 Y N 0.387 120.724 120.300 0.061 0.000 2.665 65 Y HA 0.421 4.971 4.550 -0.000 0.000 0.336 65 Y C 0.860 176.799 175.900 0.065 0.000 1.085 65 Y CA -1.215 56.925 58.100 0.068 0.000 1.096 65 Y CB 0.717 39.257 38.460 0.132 0.000 1.301 65 Y HN 0.748 nan 8.280 nan 0.000 0.493 66 G N 0.960 109.915 108.800 0.257 0.000 2.570 66 G HA2 0.466 4.426 3.960 -0.000 0.000 0.276 66 G HA3 0.466 4.426 3.960 -0.000 0.000 0.276 66 G C -2.591 172.393 174.900 0.141 0.000 1.346 66 G CA -1.057 44.141 45.100 0.164 0.000 1.034 66 G HN 0.385 nan 8.290 nan 0.000 0.512 67 P HA 0.319 nan 4.420 nan 0.000 0.287 67 P C -0.725 176.603 177.300 0.046 0.000 1.279 67 P CA -0.836 62.300 63.100 0.060 0.000 0.867 67 P CB 1.775 33.504 31.700 0.048 0.000 1.127 68 R N 1.666 122.178 120.500 0.019 0.000 2.543 68 R HA 0.221 4.561 4.340 -0.000 0.000 0.277 68 R C 0.169 176.475 176.300 0.009 0.000 1.074 68 R CA 0.002 56.103 56.100 0.002 0.000 1.076 68 R CB 0.447 30.736 30.300 -0.017 0.000 0.993 68 R HN 0.494 nan 8.270 nan 0.000 0.459 69 R N 1.492 121.997 120.500 0.008 0.000 2.943 69 R HA 0.275 4.614 4.340 -0.000 0.000 0.246 69 R C -0.426 175.877 176.300 0.005 0.000 1.201 69 R CA -1.019 55.089 56.100 0.013 0.000 1.056 69 R CB 0.964 31.279 30.300 0.025 0.000 1.243 69 R HN 0.578 nan 8.270 nan 0.000 0.498 70 Q N 0.241 120.046 119.800 0.009 0.000 2.316 70 Q HA 0.380 4.720 4.340 -0.000 0.000 0.215 70 Q C 0.687 176.691 176.000 0.006 0.000 1.020 70 Q CA -0.051 55.755 55.803 0.006 0.000 0.970 70 Q CB 0.590 29.332 28.738 0.007 0.000 1.187 70 Q HN 0.811 nan 8.270 nan 0.000 0.546 71 G N 0.517 109.319 108.800 0.004 0.000 2.752 71 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.234 71 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.234 71 G C -2.403 172.498 174.900 0.002 0.000 1.367 71 G CA -0.657 44.446 45.100 0.005 0.000 0.879 71 G HN 0.534 nan 8.290 nan 0.000 0.563 72 P HA 0.355 nan 4.420 nan 0.000 0.271 72 P C 0.091 177.393 177.300 0.005 0.000 1.233 72 P CA 0.778 63.880 63.100 0.004 0.000 0.789 72 P CB 0.295 32.000 31.700 0.007 0.000 0.951 73 D N 0.538 120.939 120.400 0.002 0.000 3.038 73 D HA -0.130 4.510 4.640 -0.000 0.000 0.229 73 D C -1.161 175.135 176.300 -0.007 0.000 1.182 73 D CA 0.227 54.228 54.000 0.002 0.000 0.852 73 D CB -0.237 40.575 40.800 0.021 0.000 0.932 73 D HN 0.244 nan 8.370 nan 0.000 0.406 74 P HA -0.161 nan 4.420 nan 0.000 0.216 74 P C 0.080 177.341 177.300 -0.064 0.000 1.153 74 P CA 0.389 63.465 63.100 -0.039 0.000 0.844 74 P CB -0.002 31.667 31.700 -0.052 0.000 0.787 75 R N 2.178 122.599 120.500 -0.131 0.000 3.958 75 R HA -0.081 4.259 4.340 -0.000 0.000 0.186 75 R C -1.686 174.562 176.300 -0.088 0.000 0.520 75 R CA -0.452 55.486 56.100 -0.270 0.000 0.917 75 R CB -1.427 28.705 30.300 -0.281 0.000 1.014 75 R HN 0.397 nan 8.270 nan 0.000 0.296 76 P HA -0.122 nan 4.420 nan 0.000 0.267 76 P C 0.142 177.567 177.300 0.208 0.000 1.200 76 P CA 0.123 63.277 63.100 0.090 0.000 0.772 76 P CB 0.645 32.407 31.700 0.105 0.000 0.855 77 E N 1.313 121.612 120.200 0.165 0.000 2.589 77 E HA -0.127 4.222 4.350 -0.000 0.000 0.266 77 E C -0.246 176.431 176.600 0.129 0.000 1.387 77 E CA 0.264 56.758 56.400 0.157 0.000 1.155 77 E CB 0.272 30.058 29.700 0.142 0.000 0.967 77 E HN 0.415 nan 8.360 nan 0.000 0.529 78 Q N -0.417 119.362 119.800 -0.036 0.000 2.305 78 Q HA 0.240 4.579 4.340 -0.000 0.000 0.271 78 Q C 0.067 175.755 176.000 -0.519 0.000 1.046 78 Q CA -0.600 55.066 55.803 -0.228 0.000 0.798 78 Q CB 2.035 30.593 28.738 -0.301 0.000 1.286 78 Q HN 0.433 nan 8.270 nan 0.000 0.435 79 V N 3.597 123.332 119.914 -0.298 0.000 2.453 79 V HA -0.062 4.058 4.120 -0.000 0.000 0.247 79 V C 0.982 177.006 176.094 -0.117 0.000 1.048 79 V CA 1.193 63.395 62.300 -0.164 0.000 1.049 79 V CB -0.192 31.674 31.823 0.073 0.000 0.672 79 V HN 0.730 nan 8.190 nan 0.000 0.457 80 I N 0.632 121.073 120.570 -0.216 0.000 2.261 80 I HA 0.186 4.356 4.170 -0.000 0.000 0.285 80 I C 1.362 177.286 176.117 -0.321 0.000 1.113 80 I CA -0.194 60.942 61.300 -0.274 0.000 1.377 80 I CB 0.041 37.852 38.000 -0.315 0.000 1.530 80 I HN 0.326 nan 8.210 nan 0.000 0.607 81 H N 0.961 119.929 119.070 -0.170 0.000 2.390 81 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 81 H C 0.602 175.631 175.328 -0.499 0.000 1.106 81 H CA 1.386 57.301 56.048 -0.221 0.000 1.297 81 H CB -0.217 29.564 29.762 0.032 0.000 1.375 81 H HN 0.572 nan 8.280 nan 0.000 0.509 82 H N -1.561 117.032 119.070 -0.795 0.000 3.046 82 H HA 0.540 5.096 4.556 -0.000 0.000 0.361 82 H C -1.659 173.213 175.328 -0.759 0.000 1.235 82 H CA -1.022 54.451 56.048 -0.958 0.000 1.146 82 H CB 1.800 30.481 29.762 -1.801 0.000 1.859 82 H HN 0.128 nan 8.280 nan 0.000 0.548 83 I N 3.404 123.374 120.570 -1.000 0.000 2.741 83 I HA 0.432 4.602 4.170 -0.000 0.000 0.288 83 I C -2.015 173.707 176.117 -0.658 0.000 1.482 83 I CA -0.443 60.455 61.300 -0.670 0.000 1.050 83 I CB 1.252 38.974 38.000 -0.464 0.000 1.388 83 I HN 0.735 nan 8.210 nan 0.000 0.428 84 R N 5.413 125.656 120.500 -0.428 0.000 2.725 84 R HA 0.544 4.884 4.340 -0.000 0.000 0.277 84 R C -1.284 174.934 176.300 -0.137 0.000 0.987 84 R CA -0.699 55.235 56.100 -0.277 0.000 0.901 84 R CB 1.550 31.731 30.300 -0.199 0.000 1.207 84 R HN 0.568 nan 8.270 nan 0.000 0.463 85 R N 4.666 125.105 120.500 -0.103 0.000 2.389 85 R HA 0.229 4.569 4.340 -0.000 0.000 0.295 85 R C 0.378 176.657 176.300 -0.035 0.000 1.075 85 R CA 0.032 56.098 56.100 -0.057 0.000 1.005 85 R CB 0.347 30.618 30.300 -0.049 0.000 0.987 85 R HN 0.720 nan 8.270 nan 0.000 0.452 86 I N 0.866 121.426 120.570 -0.016 0.000 3.313 86 I HA -0.022 4.148 4.170 -0.000 0.000 0.233 86 I C 0.971 177.073 176.117 -0.025 0.000 1.050 86 I CA 0.379 61.673 61.300 -0.009 0.000 1.499 86 I CB -1.188 36.817 38.000 0.009 0.000 1.373 86 I HN 0.456 nan 8.210 nan 0.000 0.458 87 S N 3.628 119.311 115.700 -0.028 0.000 2.437 87 S HA 0.109 4.579 4.470 -0.000 0.000 0.304 87 S C -0.060 174.508 174.600 -0.053 0.000 1.167 87 S CA -0.370 57.791 58.200 -0.066 0.000 1.106 87 S CB -0.593 62.561 63.200 -0.077 0.000 1.099 87 S HN 0.156 nan 8.310 nan 0.000 0.524 88 K N 5.451 125.815 120.400 -0.060 0.000 2.098 88 K HA 0.369 4.689 4.320 -0.000 0.000 0.258 88 K C -1.623 174.944 176.600 -0.055 0.000 0.973 88 K CA -2.477 53.782 56.287 -0.047 0.000 0.898 88 K CB 0.756 33.232 32.500 -0.040 0.000 1.057 88 K HN 0.299 nan 8.250 nan 0.000 0.447 89 P HA -0.189 nan 4.420 nan 0.000 0.217 89 P C 0.906 178.181 177.300 -0.043 0.000 1.148 89 P CA 1.369 64.444 63.100 -0.043 0.000 0.828 89 P CB 0.040 31.720 31.700 -0.033 0.000 0.783 90 G N -0.659 108.117 108.800 -0.040 0.000 3.124 90 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.212 90 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.212 90 G C 0.567 175.441 174.900 -0.043 0.000 1.181 90 G CA -0.247 44.831 45.100 -0.036 0.000 0.803 90 G HN 0.313 nan 8.290 nan 0.000 0.529 91 R N -0.041 120.423 120.500 -0.061 0.000 3.459 91 R HA -0.016 4.324 4.340 -0.000 0.000 0.310 91 R C -1.094 175.129 176.300 -0.128 0.000 0.782 91 R CA -0.673 55.379 56.100 -0.080 0.000 1.006 91 R CB -0.017 30.246 30.300 -0.061 0.000 1.441 91 R HN 0.092 nan 8.270 nan 0.000 0.418 92 R N 1.911 122.295 120.500 -0.194 0.000 2.641 92 R HA 0.367 4.707 4.340 -0.000 0.000 0.269 92 R C -0.033 175.982 176.300 -0.475 0.000 1.074 92 R CA -0.582 55.309 56.100 -0.350 0.000 1.133 92 R CB 0.837 30.851 30.300 -0.478 0.000 1.029 92 R HN 0.241 nan 8.270 nan 0.000 0.488 93 V N 3.482 123.104 119.914 -0.487 0.000 2.384 93 V HA 0.311 4.431 4.120 -0.000 0.000 0.287 93 V C -1.083 174.814 176.094 -0.329 0.000 1.020 93 V CA -0.649 61.450 62.300 -0.334 0.000 0.850 93 V CB 0.920 32.667 31.823 -0.125 0.000 0.987 93 V HN 0.487 nan 8.190 nan 0.000 0.436 94 Y N 3.752 124.060 120.300 0.014 0.000 2.361 94 Y HA 0.670 5.220 4.550 -0.000 0.000 0.337 94 Y C -0.053 175.857 175.900 0.016 0.000 0.965 94 Y CA -1.368 56.741 58.100 0.015 0.000 1.091 94 Y CB 2.248 40.714 38.460 0.010 0.000 1.182 94 Y HN 0.483 nan 8.280 nan 0.000 0.450 95 V N 0.547 120.578 119.914 0.196 0.000 2.531 95 V HA 1.007 5.127 4.120 -0.000 0.000 0.301 95 V C 0.293 176.434 176.094 0.079 0.000 1.034 95 V CA -0.746 61.621 62.300 0.110 0.000 0.865 95 V CB 1.151 33.025 31.823 0.084 0.000 0.995 95 V HN 0.856 nan 8.190 nan 0.000 0.424 96 G N 2.028 110.862 108.800 0.057 0.000 2.611 96 G HA2 0.381 4.341 3.960 -0.000 0.000 0.273 96 G HA3 0.381 4.341 3.960 -0.000 0.000 0.273 96 G C 0.821 175.742 174.900 0.035 0.000 1.305 96 G CA 0.152 45.274 45.100 0.036 0.000 1.010 96 G HN 1.215 nan 8.290 nan 0.000 0.509 97 V N 0.489 120.418 119.914 0.026 0.000 2.232 97 V HA -0.212 3.907 4.120 -0.000 0.000 0.241 97 V C 2.801 178.911 176.094 0.026 0.000 1.036 97 V CA 2.964 65.279 62.300 0.025 0.000 0.993 97 V CB -0.733 31.102 31.823 0.019 0.000 0.639 97 V HN 0.828 nan 8.190 nan 0.000 0.459 98 K N -0.000 120.413 120.400 0.022 0.000 2.366 98 K HA -0.239 4.081 4.320 -0.000 0.000 0.202 98 K C 1.651 178.266 176.600 0.024 0.000 1.045 98 K CA 2.032 58.331 56.287 0.020 0.000 0.934 98 K CB -0.385 32.125 32.500 0.017 0.000 0.746 98 K HN 0.709 nan 8.250 nan 0.000 0.470 99 E N 0.775 120.992 120.200 0.029 0.000 2.502 99 E HA 0.062 4.412 4.350 -0.000 0.000 0.194 99 E C 0.234 176.857 176.600 0.039 0.000 1.062 99 E CA -0.122 56.298 56.400 0.034 0.000 0.867 99 E CB 0.095 29.819 29.700 0.040 0.000 0.888 99 E HN 0.292 nan 8.360 nan 0.000 0.510 100 I N 3.042 123.635 120.570 0.039 0.000 2.618 100 I HA 0.040 4.210 4.170 -0.000 0.000 0.284 100 I C -2.105 174.036 176.117 0.041 0.000 1.146 100 I CA -1.867 59.459 61.300 0.044 0.000 1.425 100 I CB 0.440 38.466 38.000 0.043 0.000 1.383 100 I HN -0.236 nan 8.210 nan 0.000 0.562 101 P HA 0.230 nan 4.420 nan 0.000 0.276 101 P C -1.080 176.248 177.300 0.046 0.000 1.230 101 P CA -0.360 62.767 63.100 0.046 0.000 0.776 101 P CB 0.499 32.232 31.700 0.055 0.000 0.888 102 R N 1.892 122.413 120.500 0.035 0.000 2.196 102 R HA 0.341 4.680 4.340 -0.000 0.000 0.340 102 R C -0.696 175.623 176.300 0.031 0.000 1.043 102 R CA -0.577 55.541 56.100 0.029 0.000 0.883 102 R CB 0.565 30.873 30.300 0.013 0.000 1.078 102 R HN 0.252 nan 8.270 nan 0.000 0.462 103 V N 3.464 123.408 119.914 0.050 0.000 2.334 103 V HA 0.299 4.419 4.120 -0.000 0.000 0.267 103 V C 0.761 176.855 176.094 0.000 0.000 1.040 103 V CA -0.765 61.573 62.300 0.063 0.000 0.866 103 V CB 0.822 32.734 31.823 0.147 0.000 1.019 103 V HN 0.847 nan 8.190 nan 0.000 0.468 104 R N 3.054 123.499 120.500 -0.092 0.000 3.774 104 R HA -0.163 4.176 4.340 -0.000 0.000 0.320 104 R C 1.095 177.313 176.300 -0.135 0.000 1.175 104 R CA 0.728 56.696 56.100 -0.221 0.000 0.849 104 R CB -1.129 28.947 30.300 -0.374 0.000 1.365 104 R HN 0.740 nan 8.270 nan 0.000 0.502 105 R N -2.951 117.503 120.500 -0.076 0.000 3.989 105 R HA -0.232 4.108 4.340 -0.000 0.000 0.377 105 R C 1.007 177.288 176.300 -0.032 0.000 1.158 105 R CA 2.251 58.321 56.100 -0.050 0.000 1.035 105 R CB -1.863 28.399 30.300 -0.063 0.000 1.557 105 R HN 1.049 nan 8.270 nan 0.000 0.551 106 G N -1.488 107.300 108.800 -0.020 0.000 3.898 106 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.196 106 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.196 106 G C 1.009 175.924 174.900 0.025 0.000 1.322 106 G CA 0.024 45.127 45.100 0.005 0.000 0.942 106 G HN 0.085 nan 8.290 nan 0.000 0.400 107 L N 1.663 122.884 121.223 -0.003 0.000 2.010 107 L HA 0.001 4.341 4.340 -0.000 0.000 0.219 107 L C 2.046 179.004 176.870 0.146 0.000 1.077 107 L CA 1.888 56.745 54.840 0.028 0.000 0.773 107 L CB -1.547 40.481 42.059 -0.052 0.000 0.892 107 L HN 0.489 nan 8.230 nan 0.000 0.436 108 G N -0.494 108.393 108.800 0.146 0.000 2.476 108 G HA2 0.449 4.409 3.960 -0.000 0.000 0.269 108 G HA3 0.449 4.409 3.960 -0.000 0.000 0.269 108 G C -0.726 174.361 174.900 0.311 0.000 1.195 108 G CA -0.446 44.872 45.100 0.364 0.000 0.843 108 G HN 0.104 nan 8.290 nan 0.000 0.545 109 I N 0.418 121.232 120.570 0.406 0.000 2.607 109 I HA 0.642 4.812 4.170 -0.000 0.000 0.305 109 I C 0.031 176.280 176.117 0.220 0.000 0.995 109 I CA -1.187 60.291 61.300 0.297 0.000 1.148 109 I CB 1.944 40.171 38.000 0.379 0.000 1.323 109 I HN 0.499 nan 8.210 nan 0.000 0.461 110 A N 8.422 131.337 122.820 0.157 0.000 2.399 110 A HA 0.536 4.856 4.320 -0.000 0.000 0.327 110 A C -0.527 177.116 177.584 0.098 0.000 1.367 110 A CA -0.496 51.612 52.037 0.119 0.000 0.842 110 A CB 0.011 19.072 19.000 0.101 0.000 1.142 110 A HN 0.647 nan 8.150 nan 0.000 0.495 111 I N 2.838 123.461 120.570 0.089 0.000 2.529 111 I HA 0.424 4.594 4.170 -0.000 0.000 0.284 111 I C -0.006 176.152 176.117 0.068 0.000 1.082 111 I CA 0.019 61.361 61.300 0.071 0.000 1.406 111 I CB 1.093 39.123 38.000 0.050 0.000 1.405 111 I HN 0.734 nan 8.210 nan 0.000 0.548 112 L N 3.013 124.280 121.223 0.072 0.000 2.622 112 L HA 0.618 4.957 4.340 -0.000 0.000 0.258 112 L C -1.021 175.913 176.870 0.107 0.000 0.996 112 L CA -0.479 54.417 54.840 0.094 0.000 0.858 112 L CB 2.137 44.251 42.059 0.091 0.000 1.449 112 L HN 0.302 nan 8.230 nan 0.000 0.411 113 S N 0.080 115.867 115.700 0.145 0.000 2.525 113 S HA 0.900 5.370 4.470 -0.000 0.000 0.290 113 S C -0.406 174.261 174.600 0.112 0.000 1.152 113 S CA 0.120 58.414 58.200 0.157 0.000 1.072 113 S CB 1.469 64.809 63.200 0.235 0.000 1.027 113 S HN 1.033 nan 8.310 nan 0.000 0.500 114 T N -1.539 113.066 114.554 0.085 0.000 2.816 114 T HA 0.369 4.719 4.350 -0.000 0.000 0.299 114 T C 1.086 175.808 174.700 0.036 0.000 1.230 114 T CA -0.311 61.820 62.100 0.051 0.000 1.007 114 T CB 0.767 69.661 68.868 0.043 0.000 1.289 114 T HN 0.381 nan 8.240 nan 0.000 0.508 115 S N 0.087 115.794 115.700 0.013 0.000 2.441 115 S HA -0.119 4.351 4.470 -0.000 0.000 0.242 115 S C 1.001 175.610 174.600 0.015 0.000 1.018 115 S CA 0.957 59.160 58.200 0.005 0.000 0.988 115 S CB -0.664 62.531 63.200 -0.008 0.000 0.778 115 S HN 0.759 nan 8.310 nan 0.000 0.498 116 K N 1.503 121.917 120.400 0.023 0.000 2.861 116 K HA 0.472 4.791 4.320 -0.000 0.000 0.210 116 K C 0.670 177.291 176.600 0.035 0.000 1.112 116 K CA 0.157 56.459 56.287 0.025 0.000 1.076 116 K CB 0.538 33.050 32.500 0.020 0.000 0.853 116 K HN 0.444 nan 8.250 nan 0.000 0.463 117 G N 0.284 109.112 108.800 0.046 0.000 2.828 117 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.463 117 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.463 117 G C -0.267 174.672 174.900 0.065 0.000 1.394 117 G CA -0.710 44.427 45.100 0.061 0.000 0.862 117 G HN 0.100 nan 8.290 nan 0.000 0.540 118 V N -0.295 119.657 119.914 0.064 0.000 2.540 118 V HA 0.486 4.606 4.120 -0.000 0.000 0.297 118 V C 1.048 177.165 176.094 0.037 0.000 1.024 118 V CA 0.627 62.955 62.300 0.046 0.000 1.105 118 V CB -0.372 31.451 31.823 -0.000 0.000 0.938 118 V HN 0.892 nan 8.190 nan 0.000 0.482 119 L N 3.228 124.477 121.223 0.043 0.000 2.479 119 L HA 0.717 5.057 4.340 -0.000 0.000 0.255 119 L C 0.295 177.194 176.870 0.048 0.000 1.026 119 L CA -0.809 54.055 54.840 0.041 0.000 0.842 119 L CB 2.298 44.381 42.059 0.040 0.000 1.444 119 L HN 0.697 nan 8.230 nan 0.000 0.409 120 T N -3.820 110.763 114.554 0.048 0.000 2.814 120 T HA 0.144 4.494 4.350 -0.000 0.000 0.284 120 T C 0.703 175.439 174.700 0.059 0.000 0.998 120 T CA 0.318 62.455 62.100 0.062 0.000 0.935 120 T CB 0.898 69.802 68.868 0.061 0.000 1.167 120 T HN 0.812 nan 8.240 nan 0.000 0.545 121 D N -0.370 120.071 120.400 0.068 0.000 2.178 121 D HA -0.126 4.513 4.640 -0.000 0.000 0.202 121 D C 1.990 178.318 176.300 0.046 0.000 0.974 121 D CA 1.003 55.039 54.000 0.060 0.000 0.841 121 D CB -0.224 40.617 40.800 0.068 0.000 0.953 121 D HN 0.596 nan 8.370 nan 0.000 0.478 122 R N 0.461 120.986 120.500 0.042 0.000 2.062 122 R HA 0.001 4.341 4.340 -0.000 0.000 0.229 122 R C 2.348 178.664 176.300 0.028 0.000 1.128 122 R CA 1.285 57.403 56.100 0.031 0.000 0.960 122 R CB -0.353 29.962 30.300 0.025 0.000 0.855 122 R HN 0.326 nan 8.270 nan 0.000 0.432 123 E N 1.300 121.517 120.200 0.029 0.000 2.012 123 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 123 E C 2.170 178.786 176.600 0.028 0.000 1.007 123 E CA 1.441 57.857 56.400 0.027 0.000 0.816 123 E CB -0.283 29.434 29.700 0.028 0.000 0.762 123 E HN 0.354 nan 8.360 nan 0.000 0.451 124 A N 1.321 124.161 122.820 0.034 0.000 1.958 124 A HA -0.284 4.036 4.320 -0.000 0.000 0.221 124 A C 2.085 179.686 177.584 0.028 0.000 1.178 124 A CA 1.807 53.864 52.037 0.034 0.000 0.642 124 A CB -0.527 18.499 19.000 0.042 0.000 0.816 124 A HN 0.093 nan 8.150 nan 0.000 0.453 125 R N -0.507 120.010 120.500 0.028 0.000 2.070 125 R HA -0.128 4.212 4.340 -0.000 0.000 0.227 125 R C 2.433 178.744 176.300 0.019 0.000 1.147 125 R CA 1.840 57.954 56.100 0.023 0.000 0.924 125 R CB -0.337 29.976 30.300 0.023 0.000 0.827 125 R HN 0.597 nan 8.270 nan 0.000 0.431 126 K N 0.619 121.029 120.400 0.018 0.000 1.987 126 K HA -0.199 4.121 4.320 -0.000 0.000 0.216 126 K C 2.070 178.678 176.600 0.014 0.000 1.051 126 K CA 1.722 58.017 56.287 0.014 0.000 0.942 126 K CB -0.460 32.048 32.500 0.013 0.000 0.722 126 K HN 0.183 nan 8.250 nan 0.000 0.444 127 L N 0.928 122.160 121.223 0.016 0.000 2.137 127 L HA -0.135 4.205 4.340 -0.000 0.000 0.213 127 L C 0.610 177.488 176.870 0.014 0.000 1.085 127 L CA 2.480 57.329 54.840 0.015 0.000 0.760 127 L CB -1.675 40.395 42.059 0.018 0.000 0.893 127 L HN 0.757 nan 8.230 nan 0.000 0.434 128 G N -0.471 108.339 108.800 0.015 0.000 2.851 128 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.272 128 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.272 128 G C -0.176 174.732 174.900 0.014 0.000 1.100 128 G CA 0.449 45.557 45.100 0.014 0.000 1.197 128 G HN 0.870 nan 8.290 nan 0.000 0.561 129 V N -0.952 118.973 119.914 0.018 0.000 4.306 129 V HA 1.120 5.240 4.120 -0.000 0.000 0.303 129 V C 0.907 177.014 176.094 0.022 0.000 1.454 129 V CA -0.129 62.182 62.300 0.018 0.000 0.910 129 V CB 1.295 33.131 31.823 0.022 0.000 1.241 129 V HN 2.359 nan 8.190 nan 0.000 0.466 130 G N -2.835 105.980 108.800 0.025 0.000 2.322 130 G HA2 0.758 4.717 3.960 -0.000 0.000 0.295 130 G HA3 0.758 4.717 3.960 -0.000 0.000 0.295 130 G C -0.319 174.603 174.900 0.037 0.000 1.369 130 G CA 0.187 45.307 45.100 0.034 0.000 0.821 130 G HN 2.605 nan 8.290 nan 0.000 0.536 131 G N -1.174 107.663 108.800 0.063 0.000 2.325 131 G HA2 0.482 4.442 3.960 -0.000 0.000 0.285 131 G HA3 0.482 4.442 3.960 -0.000 0.000 0.285 131 G C -0.503 174.535 174.900 0.230 0.000 1.303 131 G CA 0.163 45.310 45.100 0.078 0.000 0.970 131 G HN 1.255 nan 8.290 nan 0.000 0.490 132 E N -0.049 120.352 120.200 0.335 0.000 2.493 132 E HA 0.180 4.530 4.350 -0.000 0.000 0.255 132 E C -0.098 176.615 176.600 0.190 0.000 0.999 132 E CA -0.266 56.367 56.400 0.389 0.000 0.934 132 E CB 0.300 30.221 29.700 0.368 0.000 0.940 132 E HN 0.494 nan 8.360 nan 0.000 0.473 133 L N 7.376 128.673 121.223 0.124 0.000 2.295 133 L HA 0.069 4.409 4.340 -0.000 0.000 0.288 133 L C 0.891 177.800 176.870 0.065 0.000 1.079 133 L CA -0.773 54.119 54.840 0.086 0.000 0.830 133 L CB 0.505 42.602 42.059 0.064 0.000 1.200 133 L HN 0.767 nan 8.230 nan 0.000 0.438 134 I N 3.605 124.225 120.570 0.083 0.000 2.206 134 I HA -0.047 4.123 4.170 -0.000 0.000 0.239 134 I C 0.931 177.071 176.117 0.039 0.000 1.078 134 I CA 0.810 62.157 61.300 0.077 0.000 1.367 134 I CB -1.027 37.041 38.000 0.113 0.000 1.078 134 I HN 0.663 nan 8.210 nan 0.000 0.413 135 C N 0.986 120.305 119.300 0.033 0.000 3.090 135 C HA 0.625 5.085 4.460 -0.000 0.000 0.347 135 C C -0.528 174.473 174.990 0.020 0.000 1.147 135 C CA -0.906 58.114 59.018 0.004 0.000 1.305 135 C CB 1.047 28.768 27.740 -0.031 0.000 1.692 135 C HN 0.571 nan 8.230 nan 0.000 0.506 136 E N 2.309 122.521 120.200 0.020 0.000 2.197 136 E HA 0.746 5.096 4.350 -0.000 0.000 0.281 136 E C -1.089 175.516 176.600 0.009 0.000 0.995 136 E CA -0.662 55.783 56.400 0.074 0.000 0.808 136 E CB 1.712 31.495 29.700 0.138 0.000 1.093 136 E HN 0.707 nan 8.360 nan 0.000 0.394 137 V N 4.972 124.902 119.914 0.026 0.000 2.686 137 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 137 V C -0.524 175.522 176.094 -0.081 0.000 1.065 137 V CA -0.788 61.398 62.300 -0.190 0.000 0.894 137 V CB 0.896 32.497 31.823 -0.369 0.000 1.004 137 V HN 0.912 nan 8.190 nan 0.000 0.424 138 W N 0.000 121.176 121.300 -0.206 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.343 57.345 -0.004 0.000 1.226 138 W CB 0.000 29.517 29.460 0.095 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535