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 2e5l_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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 L N 2.850 124.069 121.223 -0.007 0.000 2.477 2 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 2 L C 0.577 177.440 176.870 -0.011 0.000 1.157 2 L CA 0.624 55.457 54.840 -0.012 0.000 0.889 2 L CB 1.137 43.187 42.059 -0.015 0.000 1.158 2 L HN 1.011 nan 8.230 nan 0.000 0.473 3 T N 2.174 116.721 114.554 -0.013 0.000 3.021 3 T HA 0.036 4.386 4.350 -0.000 0.000 0.245 3 T C 0.082 174.776 174.700 -0.011 0.000 1.028 3 T CA 0.317 62.411 62.100 -0.010 0.000 1.139 3 T CB 0.163 69.024 68.868 -0.011 0.000 0.884 3 T HN 0.606 nan 8.240 nan 0.000 0.457 4 D N 0.394 120.784 120.400 -0.018 0.000 2.469 4 D HA 0.371 5.011 4.640 -0.000 0.000 0.251 4 D C -2.078 174.204 176.300 -0.030 0.000 1.173 4 D CA -2.169 51.819 54.000 -0.020 0.000 0.882 4 D CB 2.174 42.958 40.800 -0.027 0.000 1.129 4 D HN 0.004 nan 8.370 nan 0.000 0.549 5 P HA -0.086 nan 4.420 nan 0.000 0.211 5 P C 1.815 179.073 177.300 -0.070 0.000 1.179 5 P CA 0.692 63.769 63.100 -0.039 0.000 0.910 5 P CB 0.404 32.099 31.700 -0.009 0.000 0.785 6 I N -0.564 119.962 120.570 -0.075 0.000 2.208 6 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 6 I C 2.226 178.267 176.117 -0.127 0.000 1.097 6 I CA 1.998 63.216 61.300 -0.136 0.000 1.363 6 I CB -1.791 36.114 38.000 -0.160 0.000 1.051 6 I HN -0.082 nan 8.210 nan 0.000 0.413 7 A N 0.750 123.513 122.820 -0.095 0.000 1.933 7 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 7 A C 2.072 179.603 177.584 -0.089 0.000 1.175 7 A CA 2.180 54.162 52.037 -0.092 0.000 0.628 7 A CB -0.782 18.176 19.000 -0.071 0.000 0.814 7 A HN 0.417 nan 8.150 nan 0.000 0.444 8 D N -1.046 119.307 120.400 -0.078 0.000 2.144 8 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 8 D C 1.898 178.145 176.300 -0.087 0.000 0.984 8 D CA 1.515 55.471 54.000 -0.072 0.000 0.834 8 D CB -0.169 40.593 40.800 -0.064 0.000 0.955 8 D HN 0.487 nan 8.370 nan 0.000 0.465 9 M N -0.353 119.182 119.600 -0.108 0.000 2.091 9 M HA -0.143 4.337 4.480 -0.000 0.000 0.259 9 M C 2.009 178.236 176.300 -0.122 0.000 1.076 9 M CA 1.335 56.562 55.300 -0.122 0.000 1.111 9 M CB -0.260 32.249 32.600 -0.152 0.000 1.291 9 M HN 0.060 nan 8.290 nan 0.000 0.417 10 L N -0.142 120.995 121.223 -0.143 0.000 2.010 10 L HA -0.310 4.030 4.340 -0.000 0.000 0.219 10 L C 2.338 179.134 176.870 -0.124 0.000 1.077 10 L CA 2.232 56.981 54.840 -0.152 0.000 0.773 10 L CB -1.451 40.505 42.059 -0.170 0.000 0.892 10 L HN 0.454 nan 8.230 nan 0.000 0.436 11 T N -1.304 113.186 114.554 -0.106 0.000 2.962 11 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 11 T C 1.969 176.627 174.700 -0.070 0.000 1.088 11 T CA 0.916 62.965 62.100 -0.085 0.000 1.127 11 T CB -0.150 68.674 68.868 -0.073 0.000 0.883 11 T HN 0.286 nan 8.240 nan 0.000 0.493 12 R N 0.112 120.570 120.500 -0.071 0.000 2.119 12 R HA 0.172 4.511 4.340 -0.000 0.000 0.222 12 R C 2.287 178.555 176.300 -0.053 0.000 1.088 12 R CA 0.782 56.849 56.100 -0.054 0.000 0.984 12 R CB -0.226 30.043 30.300 -0.052 0.000 0.884 12 R HN 0.397 nan 8.270 nan 0.000 0.447 13 I N 0.054 120.584 120.570 -0.067 0.000 2.202 13 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 13 I C 2.730 178.812 176.117 -0.058 0.000 1.091 13 I CA 1.100 62.364 61.300 -0.060 0.000 1.368 13 I CB -0.290 37.662 38.000 -0.081 0.000 1.058 13 I HN 0.148 nan 8.210 nan 0.000 0.410 14 R N 1.160 121.614 120.500 -0.077 0.000 2.088 14 R HA -0.218 4.122 4.340 -0.000 0.000 0.232 14 R C 2.106 178.363 176.300 -0.072 0.000 1.136 14 R CA 2.087 58.140 56.100 -0.079 0.000 0.926 14 R CB -0.362 29.886 30.300 -0.088 0.000 0.837 14 R HN 0.225 nan 8.270 nan 0.000 0.429 15 N N 0.014 118.677 118.700 -0.062 0.000 2.405 15 N HA -0.159 4.581 4.740 -0.000 0.000 0.189 15 N C 1.053 176.531 175.510 -0.052 0.000 1.021 15 N CA 1.304 54.322 53.050 -0.054 0.000 0.891 15 N CB -0.033 38.429 38.487 -0.042 0.000 0.955 15 N HN 0.389 nan 8.380 nan 0.000 0.443 16 A N -0.641 122.151 122.820 -0.047 0.000 1.859 16 A HA -0.038 4.282 4.320 -0.000 0.000 0.212 16 A C 2.302 179.855 177.584 -0.052 0.000 1.238 16 A CA 1.682 53.703 52.037 -0.027 0.000 0.613 16 A CB -1.333 17.665 19.000 -0.002 0.000 0.904 16 A HN 0.441 nan 8.150 nan 0.000 0.457 17 T N -1.219 113.310 114.554 -0.043 0.000 2.649 17 T HA -0.314 4.036 4.350 -0.000 0.000 0.268 17 T C 1.941 176.305 174.700 -0.560 0.000 1.036 17 T CA 1.994 64.024 62.100 -0.117 0.000 1.157 17 T CB -0.463 68.389 68.868 -0.027 0.000 0.861 17 T HN 0.304 nan 8.240 nan 0.000 0.445 18 R N 1.037 121.317 120.500 -0.367 0.000 2.154 18 R HA -0.055 4.285 4.340 -0.000 0.000 0.248 18 R C 2.410 178.515 176.300 -0.326 0.000 1.155 18 R CA 1.620 57.505 56.100 -0.358 0.000 0.979 18 R CB -0.714 29.489 30.300 -0.161 0.000 0.869 18 R HN 0.680 nan 8.270 nan 0.000 0.452 19 V N -4.480 115.313 119.914 -0.202 0.000 3.621 19 V HA 0.225 4.345 4.120 -0.000 0.000 0.285 19 V C -0.468 175.691 176.094 0.108 0.000 1.346 19 V CA -0.547 61.746 62.300 -0.011 0.000 1.104 19 V CB -0.826 31.004 31.823 0.010 0.000 0.913 19 V HN 0.383 nan 8.190 nan 0.000 0.432 20 Y N -0.182 120.066 120.300 -0.087 0.000 3.038 20 Y HA -0.165 4.385 4.550 0.000 0.000 0.176 20 Y C 0.695 176.689 175.900 0.157 0.000 1.628 20 Y CA 0.417 58.454 58.100 -0.105 0.000 1.020 20 Y CB -1.672 36.645 38.460 -0.239 0.000 1.423 20 Y HN 0.364 nan 8.280 nan 0.000 0.418 21 K N 0.839 121.422 120.400 0.305 0.000 2.118 21 K HA 0.176 4.496 4.320 -0.000 0.000 0.264 21 K C 1.298 178.021 176.600 0.206 0.000 1.000 21 K CA -0.368 56.041 56.287 0.203 0.000 0.929 21 K CB 1.261 33.815 32.500 0.090 0.000 1.021 21 K HN 0.582 nan 8.250 nan 0.000 0.463 22 E N 0.601 120.860 120.200 0.098 0.000 2.047 22 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 22 E C 0.102 176.639 176.600 -0.104 0.000 0.987 22 E CA 0.785 57.201 56.400 0.026 0.000 0.799 22 E CB 0.363 30.079 29.700 0.027 0.000 0.752 22 E HN 0.452 nan 8.360 nan 0.000 0.449 23 S N -1.643 113.961 115.700 -0.161 0.000 2.607 23 S HA 0.428 4.898 4.470 -0.000 0.000 0.273 23 S C -1.296 173.210 174.600 -0.158 0.000 1.148 23 S CA -0.635 57.388 58.200 -0.294 0.000 0.833 23 S CB 2.141 64.949 63.200 -0.654 0.000 1.130 23 S HN 0.023 nan 8.310 nan 0.000 0.470 24 T N 2.029 116.502 114.554 -0.135 0.000 2.991 24 T HA 0.427 4.777 4.350 -0.000 0.000 0.303 24 T C -1.677 173.010 174.700 -0.021 0.000 1.015 24 T CA -0.648 61.417 62.100 -0.058 0.000 1.007 24 T CB 0.758 69.606 68.868 -0.033 0.000 1.034 24 T HN 0.652 nan 8.240 nan 0.000 0.446 25 D N 2.245 122.662 120.400 0.028 0.000 2.357 25 D HA 0.449 5.089 4.640 -0.000 0.000 0.242 25 D C -0.269 176.102 176.300 0.118 0.000 1.153 25 D CA 0.020 54.103 54.000 0.138 0.000 0.918 25 D CB 1.797 42.723 40.800 0.211 0.000 1.181 25 D HN 0.378 nan 8.370 nan 0.000 0.435 26 V N 1.632 121.599 119.914 0.089 0.000 2.903 26 V HA 0.210 4.330 4.120 -0.000 0.000 0.289 26 V C -2.774 173.020 176.094 -0.500 0.000 1.355 26 V CA -1.641 60.568 62.300 -0.152 0.000 0.953 26 V CB 2.475 34.239 31.823 -0.099 0.000 1.102 26 V HN 0.283 nan 8.190 nan 0.000 0.435 27 P HA 0.258 nan 4.420 nan 0.000 0.266 27 P C -0.612 176.441 177.300 -0.411 0.000 1.186 27 P CA 0.636 63.190 63.100 -0.910 0.000 0.767 27 P CB 0.507 31.913 31.700 -0.490 0.000 0.820 28 A N 2.441 125.109 122.820 -0.254 0.000 2.281 28 A HA 0.791 5.111 4.320 -0.000 0.000 0.329 28 A C -0.341 177.218 177.584 -0.041 0.000 1.122 28 A CA -0.083 51.904 52.037 -0.084 0.000 0.850 28 A CB 0.762 19.767 19.000 0.007 0.000 1.207 28 A HN 0.590 nan 8.150 nan 0.000 0.495 29 S N 0.128 115.827 115.700 -0.002 0.000 2.579 29 S HA 0.328 4.798 4.470 -0.000 0.000 0.290 29 S C -0.113 174.530 174.600 0.071 0.000 1.123 29 S CA -0.865 57.355 58.200 0.032 0.000 0.894 29 S CB 0.918 64.140 63.200 0.036 0.000 1.095 29 S HN 0.578 nan 8.310 nan 0.000 0.450 30 R N 0.553 121.102 120.500 0.083 0.000 2.484 30 R HA -0.005 4.335 4.340 -0.000 0.000 0.217 30 R C 0.330 176.739 176.300 0.183 0.000 1.166 30 R CA 0.752 56.913 56.100 0.101 0.000 1.126 30 R CB -1.274 29.067 30.300 0.068 0.000 0.801 30 R HN 0.710 nan 8.270 nan 0.000 0.491 31 F N -0.467 119.465 119.950 -0.030 0.000 2.334 31 F HA 0.186 4.713 4.527 -0.000 0.000 0.269 31 F C 1.488 177.249 175.800 -0.065 0.000 0.879 31 F CA -0.012 57.963 58.000 -0.042 0.000 1.102 31 F CB -0.114 38.862 39.000 -0.039 0.000 1.032 31 F HN -0.251 nan 8.300 nan 0.000 0.782 32 K N 0.788 121.124 120.400 -0.106 0.000 2.281 32 K HA -0.220 4.100 4.320 -0.000 0.000 0.203 32 K C 1.811 178.288 176.600 -0.204 0.000 1.046 32 K CA 1.758 57.899 56.287 -0.243 0.000 0.938 32 K CB -0.114 32.294 32.500 -0.154 0.000 0.737 32 K HN 0.449 nan 8.250 nan 0.000 0.458 33 E N 1.203 121.343 120.200 -0.099 0.000 2.051 33 E HA -0.156 4.194 4.350 -0.000 0.000 0.189 33 E C 1.680 178.180 176.600 -0.167 0.000 0.979 33 E CA 0.846 57.182 56.400 -0.107 0.000 0.803 33 E CB 0.196 29.922 29.700 0.043 0.000 0.761 33 E HN 0.223 nan 8.360 nan 0.000 0.451 34 E N 0.222 120.386 120.200 -0.059 0.000 2.160 34 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 34 E C 2.082 178.597 176.600 -0.141 0.000 0.991 34 E CA 1.030 57.405 56.400 -0.042 0.000 0.810 34 E CB -0.017 29.738 29.700 0.091 0.000 0.742 34 E HN 0.386 nan 8.360 nan 0.000 0.466 35 I N 0.501 120.918 120.570 -0.256 0.000 2.233 35 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 35 I C 2.224 178.170 176.117 -0.285 0.000 1.093 35 I CA 0.794 61.917 61.300 -0.295 0.000 1.380 35 I CB -0.089 37.663 38.000 -0.413 0.000 1.067 35 I HN 0.115 nan 8.210 nan 0.000 0.413 36 L N 0.412 121.424 121.223 -0.351 0.000 2.187 36 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 36 L C 2.684 179.270 176.870 -0.474 0.000 1.100 36 L CA 1.129 55.710 54.840 -0.433 0.000 0.765 36 L CB -0.541 41.173 42.059 -0.575 0.000 0.904 36 L HN 0.225 nan 8.230 nan 0.000 0.437 37 R N 0.264 120.514 120.500 -0.417 0.000 2.105 37 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 37 R C 2.133 178.377 176.300 -0.094 0.000 1.135 37 R CA 1.665 57.636 56.100 -0.215 0.000 0.967 37 R CB -0.157 30.098 30.300 -0.074 0.000 0.861 37 R HN 0.212 nan 8.270 nan 0.000 0.442 38 I N 0.251 120.754 120.570 -0.111 0.000 2.235 38 I HA -0.218 3.952 4.170 -0.000 0.000 0.241 38 I C 1.862 177.958 176.117 -0.036 0.000 1.085 38 I CA 0.727 61.992 61.300 -0.059 0.000 1.378 38 I CB -0.297 37.653 38.000 -0.084 0.000 1.076 38 I HN 0.158 nan 8.210 nan 0.000 0.415 39 L N 0.407 121.570 121.223 -0.100 0.000 2.051 39 L HA -0.269 4.071 4.340 -0.000 0.000 0.214 39 L C 2.599 179.523 176.870 0.091 0.000 1.076 39 L CA 2.344 57.159 54.840 -0.042 0.000 0.758 39 L CB -2.062 39.931 42.059 -0.110 0.000 0.890 39 L HN 0.310 nan 8.230 nan 0.000 0.433 40 A N -0.272 122.576 122.820 0.047 0.000 1.840 40 A HA -0.222 4.098 4.320 -0.000 0.000 0.214 40 A C 2.472 180.115 177.584 0.100 0.000 1.198 40 A CA 1.424 53.521 52.037 0.100 0.000 0.608 40 A CB -0.579 18.509 19.000 0.147 0.000 0.839 40 A HN 0.372 nan 8.150 nan 0.000 0.443 41 R N -0.489 120.060 120.500 0.080 0.000 2.153 41 R HA -0.218 4.122 4.340 -0.000 0.000 0.252 41 R C 1.794 178.149 176.300 0.092 0.000 1.158 41 R CA 2.077 58.221 56.100 0.075 0.000 0.975 41 R CB -0.197 30.137 30.300 0.056 0.000 0.871 41 R HN 0.470 nan 8.270 nan 0.000 0.450 42 E N -1.441 118.844 120.200 0.142 0.000 2.086 42 E HA 0.040 4.390 4.350 -0.000 0.000 0.190 42 E C 1.152 177.843 176.600 0.153 0.000 0.975 42 E CA 1.289 57.807 56.400 0.197 0.000 0.813 42 E CB 0.523 30.444 29.700 0.368 0.000 0.768 42 E HN 0.637 nan 8.360 nan 0.000 0.457 43 G N -0.196 108.710 108.800 0.176 0.000 2.198 43 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.156 43 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.156 43 G C 0.652 175.557 174.900 0.009 0.000 1.012 43 G CA -0.004 45.128 45.100 0.054 0.000 0.692 43 G HN 0.207 nan 8.290 nan 0.000 0.492 44 F N 0.954 120.907 119.950 0.004 0.000 2.456 44 F HA 0.394 4.921 4.527 -0.000 0.000 0.298 44 F C 1.528 177.313 175.800 -0.025 0.000 1.104 44 F CA 1.314 59.309 58.000 -0.009 0.000 1.435 44 F CB 0.248 39.237 39.000 -0.018 0.000 1.078 44 F HN 0.414 nan 8.300 nan 0.000 0.546 45 I N -4.623 116.042 120.570 0.158 0.000 2.827 45 I HA 0.324 4.494 4.170 -0.000 0.000 0.298 45 I C 0.424 176.587 176.117 0.077 0.000 1.235 45 I CA -0.992 60.359 61.300 0.085 0.000 1.021 45 I CB 1.990 40.041 38.000 0.085 0.000 1.259 45 I HN -0.289 nan 8.210 nan 0.000 0.427 46 K N 2.739 123.176 120.400 0.061 0.000 2.001 46 K HA 0.207 4.527 4.320 -0.000 0.000 0.214 46 K C 0.877 177.525 176.600 0.081 0.000 1.050 46 K CA 1.974 58.291 56.287 0.050 0.000 0.934 46 K CB -0.305 32.219 32.500 0.040 0.000 0.718 46 K HN 0.983 nan 8.250 nan 0.000 0.443 47 G N -1.591 107.307 108.800 0.164 0.000 2.356 47 G HA2 0.337 4.297 3.960 -0.000 0.000 0.281 47 G HA3 0.337 4.297 3.960 -0.000 0.000 0.281 47 G C -1.971 173.183 174.900 0.425 0.000 1.246 47 G CA -0.467 44.786 45.100 0.255 0.000 0.889 47 G HN 0.306 nan 8.290 nan 0.000 0.486 48 Y N -0.993 119.363 120.300 0.092 0.000 2.604 48 Y HA 0.766 5.316 4.550 0.000 0.000 0.331 48 Y C -0.986 174.975 175.900 0.102 0.000 1.158 48 Y CA -0.904 57.286 58.100 0.149 0.000 1.056 48 Y CB 1.337 39.846 38.460 0.083 0.000 1.330 48 Y HN 0.928 nan 8.280 nan 0.000 0.457 49 E N 1.746 121.923 120.200 -0.039 0.000 2.383 49 E HA 0.551 4.901 4.350 -0.000 0.000 0.275 49 E C -1.497 175.119 176.600 0.027 0.000 0.918 49 E CA -1.482 54.834 56.400 -0.140 0.000 0.764 49 E CB 2.236 31.872 29.700 -0.106 0.000 1.252 49 E HN 0.735 nan 8.360 nan 0.000 0.449 50 R N 0.853 121.359 120.500 0.010 0.000 2.489 50 R HA 0.365 4.705 4.340 -0.000 0.000 0.287 50 R C -0.602 175.739 176.300 0.068 0.000 1.053 50 R CA -0.195 55.945 56.100 0.067 0.000 1.036 50 R CB 0.850 31.180 30.300 0.050 0.000 0.966 50 R HN 0.308 nan 8.270 nan 0.000 0.432 51 V N 2.516 122.489 119.914 0.098 0.000 2.841 51 V HA 0.123 4.243 4.120 -0.000 0.000 0.310 51 V C -0.616 175.516 176.094 0.064 0.000 1.090 51 V CA -0.939 61.405 62.300 0.073 0.000 0.930 51 V CB 2.439 34.306 31.823 0.073 0.000 1.014 51 V HN 0.693 nan 8.190 nan 0.000 0.425 52 D N 2.718 123.131 120.400 0.023 0.000 2.339 52 D HA 0.286 4.926 4.640 -0.000 0.000 0.241 52 D C -0.498 175.762 176.300 -0.065 0.000 1.183 52 D CA 0.132 54.134 54.000 0.002 0.000 0.859 52 D CB 1.985 42.786 40.800 0.002 0.000 1.067 52 D HN 0.222 nan 8.370 nan 0.000 0.484 53 V N 3.509 123.332 119.914 -0.150 0.000 2.270 53 V HA 0.030 4.150 4.120 -0.000 0.000 0.263 53 V C 0.138 176.082 176.094 -0.250 0.000 1.066 53 V CA -0.484 61.617 62.300 -0.332 0.000 0.857 53 V CB 0.573 31.863 31.823 -0.888 0.000 1.099 53 V HN 0.578 nan 8.190 nan 0.000 0.476 54 D N 4.446 124.761 120.400 -0.141 0.000 2.760 54 D HA -0.157 4.483 4.640 -0.000 0.000 0.244 54 D C 1.335 177.603 176.300 -0.053 0.000 1.123 54 D CA 1.801 55.748 54.000 -0.089 0.000 0.719 54 D CB -1.006 39.733 40.800 -0.101 0.000 1.045 54 D HN 1.091 nan 8.370 nan 0.000 0.426 55 G N -0.457 108.323 108.800 -0.034 0.000 2.412 55 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.252 55 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.252 55 G C 0.523 175.435 174.900 0.020 0.000 1.038 55 G CA 0.980 46.077 45.100 -0.004 0.000 0.628 55 G HN 0.520 nan 8.290 nan 0.000 0.531 56 K N 2.252 122.666 120.400 0.023 0.000 2.205 56 K HA 0.517 4.837 4.320 -0.000 0.000 0.279 56 K C -2.124 174.593 176.600 0.196 0.000 1.027 56 K CA -2.111 54.247 56.287 0.118 0.000 0.932 56 K CB 1.419 34.041 32.500 0.203 0.000 1.032 56 K HN 0.186 nan 8.250 nan 0.000 0.466 57 P HA 0.098 nan 4.420 nan 0.000 0.282 57 P C -1.170 176.357 177.300 0.379 0.000 1.274 57 P CA -0.062 63.176 63.100 0.231 0.000 0.770 57 P CB 0.472 32.248 31.700 0.126 0.000 0.867 58 Y N 1.824 122.139 120.300 0.026 0.000 2.662 58 Y HA 0.499 5.049 4.550 -0.000 0.000 0.335 58 Y C 0.409 176.338 175.900 0.048 0.000 1.066 58 Y CA -1.357 56.760 58.100 0.028 0.000 1.116 58 Y CB 1.602 40.071 38.460 0.016 0.000 1.308 58 Y HN 0.161 nan 8.280 nan 0.000 0.502 59 L N 2.493 123.820 121.223 0.173 0.000 2.316 59 L HA 0.517 4.857 4.340 -0.000 0.000 0.280 59 L C -0.295 176.669 176.870 0.157 0.000 1.006 59 L CA -0.638 54.300 54.840 0.163 0.000 0.836 59 L CB 1.267 43.393 42.059 0.113 0.000 1.221 59 L HN 0.413 nan 8.230 nan 0.000 0.418 60 R N 2.743 123.344 120.500 0.168 0.000 2.205 60 R HA 0.342 4.682 4.340 -0.000 0.000 0.342 60 R C -0.768 175.620 176.300 0.147 0.000 1.058 60 R CA -0.453 55.703 56.100 0.093 0.000 0.904 60 R CB 1.439 31.756 30.300 0.028 0.000 1.089 60 R HN 0.303 nan 8.270 nan 0.000 0.471 61 V N 5.539 125.494 119.914 0.068 0.000 2.432 61 V HA 0.074 4.194 4.120 -0.000 0.000 0.271 61 V C -0.312 175.792 176.094 0.017 0.000 1.046 61 V CA -0.272 62.094 62.300 0.110 0.000 0.945 61 V CB 0.612 32.459 31.823 0.040 0.000 0.992 61 V HN 0.582 nan 8.190 nan 0.000 0.471 62 Y N 5.494 125.817 120.300 0.037 0.000 2.595 62 Y HA 0.299 4.849 4.550 -0.000 0.000 0.347 62 Y C 0.350 176.212 175.900 -0.064 0.000 1.025 62 Y CA -0.669 57.425 58.100 -0.009 0.000 1.295 62 Y CB 0.604 39.063 38.460 -0.002 0.000 1.147 62 Y HN 0.424 nan 8.280 nan 0.000 0.515 63 L N 4.001 125.197 121.223 -0.046 0.000 2.499 63 L HA 0.026 4.366 4.340 -0.000 0.000 0.281 63 L C 0.113 176.762 176.870 -0.369 0.000 1.234 63 L CA 0.160 54.878 54.840 -0.204 0.000 0.839 63 L CB 0.221 42.115 42.059 -0.276 0.000 1.104 63 L HN 0.522 nan 8.230 nan 0.000 0.500 64 K N 1.916 122.047 120.400 -0.449 0.000 2.422 64 K HA 0.514 4.834 4.320 -0.000 0.000 0.251 64 K C -1.536 174.847 176.600 -0.362 0.000 0.933 64 K CA -0.564 55.498 56.287 -0.374 0.000 0.798 64 K CB 1.383 33.815 32.500 -0.114 0.000 1.238 64 K HN 0.460 nan 8.250 nan 0.000 0.428 65 Y N -0.131 120.206 120.300 0.061 0.000 2.857 65 Y HA 0.551 5.101 4.550 -0.000 0.000 0.318 65 Y C 0.721 176.648 175.900 0.044 0.000 1.313 65 Y CA -1.540 56.602 58.100 0.071 0.000 1.117 65 Y CB 1.802 40.362 38.460 0.166 0.000 1.344 65 Y HN 0.708 nan 8.280 nan 0.000 0.525 66 G N 0.120 109.068 108.800 0.246 0.000 2.705 66 G HA2 0.579 4.539 3.960 -0.000 0.000 0.299 66 G HA3 0.579 4.539 3.960 -0.000 0.000 0.299 66 G C -2.781 172.189 174.900 0.117 0.000 1.315 66 G CA -1.648 43.532 45.100 0.133 0.000 1.045 66 G HN 0.278 nan 8.290 nan 0.000 0.517 67 P HA 0.128 nan 4.420 nan 0.000 0.273 67 P C -0.438 176.877 177.300 0.026 0.000 1.250 67 P CA -0.485 62.642 63.100 0.046 0.000 0.793 67 P CB 0.989 32.710 31.700 0.035 0.000 1.011 68 R N 1.812 122.315 120.500 0.004 0.000 2.370 68 R HA 0.104 4.444 4.340 -0.000 0.000 0.309 68 R C 0.511 176.803 176.300 -0.014 0.000 1.059 68 R CA -0.125 55.961 56.100 -0.024 0.000 0.981 68 R CB 0.224 30.508 30.300 -0.027 0.000 0.972 68 R HN 0.452 nan 8.270 nan 0.000 0.437 69 R N 2.193 122.681 120.500 -0.021 0.000 2.726 69 R HA 0.078 4.418 4.340 -0.000 0.000 0.272 69 R C 0.293 176.587 176.300 -0.010 0.000 1.097 69 R CA -0.368 55.727 56.100 -0.007 0.000 1.198 69 R CB 0.578 30.877 30.300 -0.003 0.000 1.114 69 R HN 0.571 nan 8.270 nan 0.000 0.550 70 Q N -0.247 119.551 119.800 -0.003 0.000 2.199 70 Q HA 0.307 4.647 4.340 -0.000 0.000 0.205 70 Q C 0.739 176.737 176.000 -0.004 0.000 1.001 70 Q CA 0.147 55.948 55.803 -0.003 0.000 1.019 70 Q CB 1.301 30.039 28.738 0.000 0.000 1.132 70 Q HN 0.819 nan 8.270 nan 0.000 0.530 71 G N 1.291 110.089 108.800 -0.003 0.000 2.574 71 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.286 71 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.286 71 G C -2.131 172.765 174.900 -0.006 0.000 1.212 71 G CA 0.069 45.167 45.100 -0.003 0.000 0.979 71 G HN 0.577 nan 8.290 nan 0.000 0.557 72 P HA 0.501 nan 4.420 nan 0.000 0.286 72 P C -0.970 176.324 177.300 -0.010 0.000 1.292 72 P CA 0.076 63.171 63.100 -0.007 0.000 0.842 72 P CB 0.493 32.191 31.700 -0.004 0.000 1.207 73 D N 0.179 120.570 120.400 -0.015 0.000 2.894 73 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 73 D C -1.496 174.785 176.300 -0.030 0.000 1.245 73 D CA 0.435 54.422 54.000 -0.020 0.000 0.728 73 D CB -1.259 39.537 40.800 -0.006 0.000 0.924 73 D HN 0.382 nan 8.370 nan 0.000 0.395 74 P HA -0.119 nan 4.420 nan 0.000 0.286 74 P C -0.042 177.186 177.300 -0.119 0.000 1.577 74 P CA 0.112 63.175 63.100 -0.062 0.000 0.805 74 P CB 0.179 31.843 31.700 -0.060 0.000 1.706 75 R N 1.643 122.071 120.500 -0.120 0.000 2.345 75 R HA 0.211 4.551 4.340 -0.000 0.000 0.331 75 R C -2.101 174.157 176.300 -0.069 0.000 1.067 75 R CA -1.595 54.378 56.100 -0.212 0.000 0.962 75 R CB -0.411 29.860 30.300 -0.049 0.000 0.987 75 R HN 0.211 nan 8.270 nan 0.000 0.451 76 P HA -0.170 nan 4.420 nan 0.000 0.263 76 P C -0.224 177.154 177.300 0.130 0.000 1.168 76 P CA 0.453 63.567 63.100 0.023 0.000 0.759 76 P CB 0.425 32.138 31.700 0.021 0.000 0.782 77 E N 2.881 123.153 120.200 0.120 0.000 2.529 77 E HA -0.103 4.247 4.350 -0.000 0.000 0.259 77 E C 0.012 176.681 176.600 0.116 0.000 0.966 77 E CA -0.032 56.458 56.400 0.149 0.000 0.937 77 E CB 0.274 30.073 29.700 0.165 0.000 0.923 77 E HN 0.304 nan 8.360 nan 0.000 0.468 78 Q N 2.592 122.427 119.800 0.057 0.000 2.352 78 Q HA 0.025 4.365 4.340 -0.000 0.000 0.260 78 Q C 0.791 176.610 176.000 -0.300 0.000 0.976 78 Q CA -0.062 55.715 55.803 -0.043 0.000 0.881 78 Q CB 1.786 30.482 28.738 -0.070 0.000 1.235 78 Q HN 0.525 nan 8.270 nan 0.000 0.419 79 V N 2.560 122.405 119.914 -0.116 0.000 2.535 79 V HA -0.070 4.050 4.120 -0.000 0.000 0.246 79 V C 1.136 177.084 176.094 -0.244 0.000 1.045 79 V CA 1.081 63.254 62.300 -0.212 0.000 1.058 79 V CB 0.107 31.886 31.823 -0.073 0.000 0.689 79 V HN 0.596 nan 8.190 nan 0.000 0.461 80 I N 0.297 120.848 120.570 -0.031 0.000 2.268 80 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 80 I C 1.200 177.347 176.117 0.049 0.000 1.125 80 I CA -0.042 61.368 61.300 0.184 0.000 1.236 80 I CB 0.421 38.533 38.000 0.187 0.000 1.469 80 I HN 0.283 nan 8.210 nan 0.000 0.512 81 H N 2.261 121.433 119.070 0.170 0.000 2.389 81 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 81 H C 0.281 175.522 175.328 -0.145 0.000 1.081 81 H CA 1.123 57.226 56.048 0.092 0.000 1.345 81 H CB 0.118 30.070 29.762 0.318 0.000 1.393 81 H HN 0.538 nan 8.280 nan 0.000 0.520 82 H N -1.013 117.826 119.070 -0.385 0.000 3.038 82 H HA 0.489 5.045 4.556 -0.000 0.000 0.362 82 H C -1.777 173.233 175.328 -0.530 0.000 1.167 82 H CA -1.221 54.388 56.048 -0.732 0.000 1.197 82 H CB 1.170 29.804 29.762 -1.879 0.000 1.840 82 H HN 0.126 nan 8.280 nan 0.000 0.540 83 I N 5.117 125.162 120.570 -0.875 0.000 2.702 83 I HA 0.431 4.601 4.170 -0.000 0.000 0.287 83 I C -1.882 173.898 176.117 -0.562 0.000 1.342 83 I CA -0.358 60.541 61.300 -0.669 0.000 1.063 83 I CB 0.815 38.592 38.000 -0.373 0.000 1.331 83 I HN 0.895 nan 8.210 nan 0.000 0.427 84 R N 5.961 126.164 120.500 -0.495 0.000 2.536 84 R HA 0.506 4.846 4.340 -0.000 0.000 0.269 84 R C -1.485 174.695 176.300 -0.200 0.000 1.113 84 R CA -1.055 54.873 56.100 -0.288 0.000 0.948 84 R CB 1.261 31.432 30.300 -0.216 0.000 1.237 84 R HN 0.475 nan 8.270 nan 0.000 0.441 85 R N 2.655 123.065 120.500 -0.150 0.000 2.502 85 R HA 0.085 4.425 4.340 -0.000 0.000 0.292 85 R C 0.674 176.920 176.300 -0.090 0.000 0.998 85 R CA 0.268 56.296 56.100 -0.119 0.000 1.056 85 R CB 0.534 30.774 30.300 -0.099 0.000 0.939 85 R HN 0.619 nan 8.270 nan 0.000 0.411 86 I N 0.799 121.320 120.570 -0.081 0.000 2.405 86 I HA -0.122 4.048 4.170 -0.000 0.000 0.236 86 I C 1.246 177.325 176.117 -0.062 0.000 1.071 86 I CA 0.632 61.899 61.300 -0.055 0.000 1.398 86 I CB -0.253 37.722 38.000 -0.041 0.000 1.162 86 I HN 0.471 nan 8.210 nan 0.000 0.432 87 S N 2.423 118.075 115.700 -0.080 0.000 2.465 87 S HA 0.119 4.589 4.470 -0.000 0.000 0.280 87 S C -0.248 174.302 174.600 -0.084 0.000 1.232 87 S CA -0.253 57.886 58.200 -0.102 0.000 1.066 87 S CB -0.129 62.979 63.200 -0.153 0.000 0.929 87 S HN 0.120 nan 8.310 nan 0.000 0.494 88 K N 4.883 125.240 120.400 -0.072 0.000 2.238 88 K HA 0.564 4.884 4.320 -0.000 0.000 0.239 88 K C -2.614 173.957 176.600 -0.048 0.000 0.987 88 K CA -2.518 53.737 56.287 -0.053 0.000 0.857 88 K CB 1.111 33.586 32.500 -0.041 0.000 1.154 88 K HN 0.433 nan 8.250 nan 0.000 0.439 89 P HA -0.024 nan 4.420 nan 0.000 0.271 89 P C 0.389 177.680 177.300 -0.016 0.000 1.216 89 P CA 0.505 63.593 63.100 -0.020 0.000 0.776 89 P CB 0.732 32.425 31.700 -0.011 0.000 0.881 90 G N 2.162 110.958 108.800 -0.007 0.000 2.184 90 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.264 90 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.264 90 G C 0.650 175.547 174.900 -0.005 0.000 0.975 90 G CA -0.063 45.036 45.100 -0.002 0.000 0.642 90 G HN 0.660 nan 8.290 nan 0.000 0.536 91 R N -0.674 119.816 120.500 -0.018 0.000 2.410 91 R HA 0.154 4.494 4.340 -0.000 0.000 0.288 91 R C 0.225 176.486 176.300 -0.064 0.000 1.023 91 R CA -0.524 55.561 56.100 -0.026 0.000 1.161 91 R CB -0.067 30.219 30.300 -0.024 0.000 1.390 91 R HN 0.236 nan 8.270 nan 0.000 0.703 92 R N 0.026 120.471 120.500 -0.091 0.000 2.502 92 R HA 0.146 4.486 4.340 -0.000 0.000 0.292 92 R C -0.109 175.998 176.300 -0.322 0.000 0.998 92 R CA 0.381 56.335 56.100 -0.242 0.000 1.056 92 R CB 0.428 30.552 30.300 -0.295 0.000 0.939 92 R HN -0.077 nan 8.270 nan 0.000 0.411 93 V N 6.000 125.707 119.914 -0.345 0.000 2.350 93 V HA 0.310 4.430 4.120 -0.000 0.000 0.285 93 V C -0.666 175.249 176.094 -0.299 0.000 1.014 93 V CA -0.847 61.312 62.300 -0.236 0.000 0.831 93 V CB 0.445 32.210 31.823 -0.097 0.000 1.000 93 V HN 0.572 nan 8.190 nan 0.000 0.433 94 Y N 3.629 123.935 120.300 0.009 0.000 2.352 94 Y HA 0.700 5.250 4.550 -0.000 0.000 0.326 94 Y C 0.377 176.283 175.900 0.010 0.000 1.166 94 Y CA -0.880 57.226 58.100 0.009 0.000 1.182 94 Y CB 1.863 40.326 38.460 0.005 0.000 1.216 94 Y HN 0.537 nan 8.280 nan 0.000 0.474 95 V N -0.653 119.359 119.914 0.164 0.000 2.789 95 V HA 0.938 5.058 4.120 -0.000 0.000 0.311 95 V C 0.049 176.191 176.094 0.080 0.000 1.073 95 V CA -1.019 61.339 62.300 0.097 0.000 0.921 95 V CB 1.315 33.174 31.823 0.060 0.000 1.009 95 V HN 0.925 nan 8.190 nan 0.000 0.426 96 G N 0.885 109.719 108.800 0.058 0.000 2.539 96 G HA2 0.416 4.376 3.960 -0.000 0.000 0.258 96 G HA3 0.416 4.376 3.960 -0.000 0.000 0.258 96 G C 0.747 175.668 174.900 0.036 0.000 1.202 96 G CA 0.141 45.265 45.100 0.041 0.000 0.851 96 G HN 1.267 nan 8.290 nan 0.000 0.556 97 V N 1.056 120.988 119.914 0.029 0.000 2.287 97 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 97 V C 2.754 178.863 176.094 0.024 0.000 1.053 97 V CA 2.556 64.872 62.300 0.026 0.000 1.027 97 V CB -0.503 31.332 31.823 0.021 0.000 0.646 97 V HN 0.808 nan 8.190 nan 0.000 0.447 98 K N -0.217 120.195 120.400 0.021 0.000 2.280 98 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 98 K C 1.705 178.318 176.600 0.021 0.000 1.047 98 K CA 1.590 57.888 56.287 0.019 0.000 0.942 98 K CB -0.114 32.395 32.500 0.016 0.000 0.739 98 K HN 0.622 nan 8.250 nan 0.000 0.457 99 E N 0.487 120.702 120.200 0.026 0.000 2.463 99 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 99 E C -0.258 176.360 176.600 0.031 0.000 1.041 99 E CA -0.182 56.235 56.400 0.028 0.000 0.879 99 E CB 0.224 29.943 29.700 0.032 0.000 0.997 99 E HN 0.268 nan 8.360 nan 0.000 0.478 100 I N 4.171 124.759 120.570 0.030 0.000 2.618 100 I HA 0.040 4.210 4.170 -0.000 0.000 0.284 100 I C -1.771 174.365 176.117 0.031 0.000 1.146 100 I CA -1.608 59.711 61.300 0.032 0.000 1.425 100 I CB 0.195 38.214 38.000 0.032 0.000 1.383 100 I HN -0.146 nan 8.210 nan 0.000 0.562 101 P HA 0.190 nan 4.420 nan 0.000 0.280 101 P C -0.935 176.389 177.300 0.041 0.000 1.244 101 P CA -0.550 62.572 63.100 0.037 0.000 0.784 101 P CB 0.768 32.494 31.700 0.043 0.000 0.913 102 R N 1.852 122.373 120.500 0.035 0.000 2.390 102 R HA 0.386 4.726 4.340 -0.000 0.000 0.291 102 R C -0.385 175.940 176.300 0.041 0.000 1.070 102 R CA -0.777 55.343 56.100 0.033 0.000 1.014 102 R CB 0.752 31.062 30.300 0.018 0.000 1.007 102 R HN 0.317 nan 8.270 nan 0.000 0.466 103 V N 5.271 125.218 119.914 0.054 0.000 2.357 103 V HA 0.246 4.366 4.120 -0.000 0.000 0.284 103 V C 0.523 176.616 176.094 -0.002 0.000 1.018 103 V CA -0.649 61.695 62.300 0.073 0.000 0.841 103 V CB 1.027 32.949 31.823 0.165 0.000 0.991 103 V HN 0.705 nan 8.190 nan 0.000 0.437 104 R N 4.582 125.019 120.500 -0.105 0.000 3.152 104 R HA -0.147 4.193 4.340 -0.000 0.000 0.252 104 R C 0.599 176.817 176.300 -0.137 0.000 0.930 104 R CA 0.076 56.028 56.100 -0.246 0.000 0.642 104 R CB -0.933 29.117 30.300 -0.417 0.000 1.205 104 R HN 0.796 nan 8.270 nan 0.000 0.452 105 R N -0.989 119.456 120.500 -0.091 0.000 3.591 105 R HA -0.213 4.127 4.340 -0.000 0.000 0.268 105 R C 0.608 176.888 176.300 -0.035 0.000 1.102 105 R CA 1.828 57.894 56.100 -0.058 0.000 0.732 105 R CB -2.232 28.026 30.300 -0.070 0.000 1.117 105 R HN 1.104 nan 8.270 nan 0.000 0.472 106 G N -0.888 107.902 108.800 -0.017 0.000 2.587 106 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.245 106 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.245 106 G C 0.474 175.383 174.900 0.015 0.000 0.959 106 G CA 0.042 45.151 45.100 0.014 0.000 1.268 106 G HN 0.410 nan 8.290 nan 0.000 0.448 107 L N 0.160 121.407 121.223 0.040 0.000 3.705 107 L HA 0.320 4.660 4.340 -0.000 0.000 0.382 107 L C 1.724 178.687 176.870 0.155 0.000 0.971 107 L CA 0.528 55.398 54.840 0.051 0.000 1.566 107 L CB -0.244 41.801 42.059 -0.023 0.000 2.300 107 L HN 0.795 nan 8.230 nan 0.000 0.609 108 G N 0.599 109.519 108.800 0.200 0.000 2.702 108 G HA2 0.689 4.649 3.960 -0.000 0.000 0.254 108 G HA3 0.689 4.649 3.960 -0.000 0.000 0.254 108 G C -0.678 174.399 174.900 0.294 0.000 1.380 108 G CA -0.213 45.133 45.100 0.410 0.000 1.042 108 G HN 0.118 nan 8.290 nan 0.000 0.557 109 I N -4.424 116.310 120.570 0.274 0.000 3.354 109 I HA 0.865 5.035 4.170 -0.000 0.000 0.316 109 I C -0.929 175.236 176.117 0.080 0.000 1.182 109 I CA -1.640 59.750 61.300 0.149 0.000 0.942 109 I CB 2.198 40.271 38.000 0.122 0.000 1.299 109 I HN 0.791 nan 8.210 nan 0.000 0.473 110 A N 2.825 125.668 122.820 0.039 0.000 2.381 110 A HA 0.796 5.116 4.320 -0.000 0.000 0.299 110 A C -1.055 176.520 177.584 -0.015 0.000 1.049 110 A CA -0.478 51.564 52.037 0.009 0.000 0.715 110 A CB 1.077 20.096 19.000 0.032 0.000 1.222 110 A HN 0.636 nan 8.150 nan 0.000 0.428 111 I N 3.968 124.507 120.570 -0.051 0.000 2.312 111 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 111 I C -0.131 175.971 176.117 -0.025 0.000 1.008 111 I CA -0.204 61.065 61.300 -0.053 0.000 1.226 111 I CB 0.863 38.797 38.000 -0.109 0.000 1.371 111 I HN 0.540 nan 8.210 nan 0.000 0.468 112 L N 3.794 125.022 121.223 0.008 0.000 2.585 112 L HA 0.670 5.010 4.340 -0.000 0.000 0.260 112 L C 0.168 177.081 176.870 0.072 0.000 1.085 112 L CA -0.826 54.035 54.840 0.034 0.000 0.913 112 L CB 1.334 43.417 42.059 0.040 0.000 1.638 112 L HN 0.511 nan 8.230 nan 0.000 0.531 113 S N -0.099 115.654 115.700 0.089 0.000 2.706 113 S HA 0.457 4.927 4.470 -0.000 0.000 0.270 113 S C -0.642 174.003 174.600 0.075 0.000 1.163 113 S CA -0.552 57.714 58.200 0.110 0.000 1.042 113 S CB 0.928 64.223 63.200 0.158 0.000 1.079 113 S HN 0.749 nan 8.310 nan 0.000 0.474 114 T N 1.065 115.653 114.554 0.056 0.000 2.948 114 T HA 0.484 4.834 4.350 -0.000 0.000 0.285 114 T C 1.468 176.183 174.700 0.024 0.000 1.019 114 T CA -0.048 62.077 62.100 0.042 0.000 1.013 114 T CB 1.211 70.101 68.868 0.036 0.000 1.117 114 T HN 0.785 nan 8.240 nan 0.000 0.533 115 S N -0.385 115.325 115.700 0.015 0.000 2.547 115 S HA -0.001 4.469 4.470 -0.000 0.000 0.235 115 S C 1.302 175.904 174.600 0.004 0.000 0.980 115 S CA 0.333 58.533 58.200 0.002 0.000 0.941 115 S CB -0.506 62.692 63.200 -0.004 0.000 0.763 115 S HN 0.751 nan 8.310 nan 0.000 0.532 116 K N 0.707 121.114 120.400 0.012 0.000 2.358 116 K HA 0.390 4.710 4.320 -0.000 0.000 0.200 116 K C 0.595 177.207 176.600 0.019 0.000 1.030 116 K CA 0.349 56.644 56.287 0.014 0.000 1.097 116 K CB 0.851 33.360 32.500 0.015 0.000 0.862 116 K HN 0.510 nan 8.250 nan 0.000 0.534 117 G N 0.200 109.015 108.800 0.025 0.000 2.326 117 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.413 117 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.413 117 G C -1.351 173.582 174.900 0.055 0.000 1.444 117 G CA -1.114 44.008 45.100 0.036 0.000 1.002 117 G HN -0.140 nan 8.290 nan 0.000 0.649 118 V N 1.696 121.656 119.914 0.077 0.000 2.421 118 V HA 0.374 4.494 4.120 -0.000 0.000 0.271 118 V C 0.875 176.999 176.094 0.049 0.000 1.031 118 V CA 0.368 62.724 62.300 0.094 0.000 1.032 118 V CB 0.050 31.951 31.823 0.130 0.000 1.009 118 V HN 0.561 nan 8.190 nan 0.000 0.477 119 L N 4.478 125.726 121.223 0.042 0.000 2.286 119 L HA 0.660 5.000 4.340 -0.000 0.000 0.265 119 L C 0.643 177.523 176.870 0.017 0.000 1.012 119 L CA -0.706 54.151 54.840 0.028 0.000 0.818 119 L CB 2.537 44.615 42.059 0.031 0.000 1.337 119 L HN 0.611 nan 8.230 nan 0.000 0.438 120 T N -3.795 110.771 114.554 0.020 0.000 2.862 120 T HA 0.155 4.505 4.350 -0.000 0.000 0.276 120 T C 0.576 175.293 174.700 0.029 0.000 0.974 120 T CA -0.667 61.446 62.100 0.022 0.000 0.966 120 T CB 1.066 69.954 68.868 0.034 0.000 1.072 120 T HN 0.656 nan 8.240 nan 0.000 0.538 121 D N 0.728 121.149 120.400 0.035 0.000 2.084 121 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 121 D C 1.936 178.257 176.300 0.035 0.000 0.985 121 D CA 0.981 55.003 54.000 0.036 0.000 0.826 121 D CB -0.407 40.419 40.800 0.043 0.000 0.978 121 D HN 0.494 nan 8.370 nan 0.000 0.456 122 R N 0.527 121.050 120.500 0.039 0.000 2.115 122 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 122 R C 2.381 178.700 176.300 0.031 0.000 1.133 122 R CA 1.488 57.609 56.100 0.035 0.000 0.935 122 R CB -0.255 30.069 30.300 0.039 0.000 0.853 122 R HN 0.258 nan 8.270 nan 0.000 0.433 123 E N 0.270 120.489 120.200 0.031 0.000 2.110 123 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 123 E C 1.970 178.586 176.600 0.026 0.000 0.988 123 E CA 1.247 57.664 56.400 0.028 0.000 0.804 123 E CB -0.179 29.538 29.700 0.028 0.000 0.745 123 E HN 0.363 nan 8.360 nan 0.000 0.458 124 A N 1.460 124.296 122.820 0.028 0.000 1.858 124 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 124 A C 2.195 179.794 177.584 0.025 0.000 1.190 124 A CA 1.479 53.532 52.037 0.027 0.000 0.617 124 A CB -0.509 18.509 19.000 0.030 0.000 0.827 124 A HN 0.111 nan 8.150 nan 0.000 0.443 125 R N -0.652 119.864 120.500 0.025 0.000 2.120 125 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 125 R C 2.323 178.635 176.300 0.020 0.000 1.123 125 R CA 1.596 57.710 56.100 0.023 0.000 0.975 125 R CB -0.219 30.095 30.300 0.023 0.000 0.866 125 R HN 0.631 nan 8.270 nan 0.000 0.446 126 K N 0.481 120.893 120.400 0.021 0.000 2.062 126 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 126 K C 1.728 178.338 176.600 0.017 0.000 1.051 126 K CA 0.814 57.112 56.287 0.018 0.000 0.941 126 K CB 0.179 32.691 32.500 0.019 0.000 0.719 126 K HN 0.064 nan 8.250 nan 0.000 0.440 127 L N 0.394 121.628 121.223 0.018 0.000 2.376 127 L HA 0.034 4.374 4.340 -0.000 0.000 0.219 127 L C 1.169 178.048 176.870 0.015 0.000 1.133 127 L CA 1.697 56.547 54.840 0.017 0.000 0.816 127 L CB -0.938 41.132 42.059 0.018 0.000 0.933 127 L HN 0.648 nan 8.230 nan 0.000 0.449 128 G N 0.663 109.473 108.800 0.016 0.000 2.160 128 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 128 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 128 G C 0.228 175.138 174.900 0.015 0.000 1.022 128 G CA 0.475 45.583 45.100 0.015 0.000 0.741 128 G HN 0.367 nan 8.290 nan 0.000 0.508 129 V N -3.525 116.400 119.914 0.019 0.000 3.158 129 V HA 1.110 5.230 4.120 -0.000 0.000 0.311 129 V C 0.501 176.611 176.094 0.028 0.000 1.181 129 V CA -0.111 62.202 62.300 0.021 0.000 1.054 129 V CB 1.879 33.714 31.823 0.020 0.000 1.085 129 V HN 1.698 nan 8.190 nan 0.000 0.446 130 G N -1.866 106.954 108.800 0.033 0.000 2.645 130 G HA2 0.938 4.898 3.960 -0.000 0.000 0.292 130 G HA3 0.938 4.898 3.960 -0.000 0.000 0.292 130 G C -0.426 174.511 174.900 0.062 0.000 1.415 130 G CA 0.111 45.238 45.100 0.046 0.000 0.785 130 G HN 1.916 nan 8.290 nan 0.000 0.483 131 G N -1.493 107.360 108.800 0.088 0.000 2.441 131 G HA2 0.365 4.325 3.960 -0.000 0.000 0.225 131 G HA3 0.365 4.325 3.960 -0.000 0.000 0.225 131 G C -1.201 173.799 174.900 0.167 0.000 1.200 131 G CA -0.666 44.519 45.100 0.142 0.000 0.947 131 G HN 0.569 nan 8.290 nan 0.000 0.484 132 E N 1.071 121.376 120.200 0.175 0.000 2.341 132 E HA 0.046 4.396 4.350 -0.000 0.000 0.256 132 E C -0.108 176.498 176.600 0.009 0.000 1.125 132 E CA -0.046 56.372 56.400 0.030 0.000 0.939 132 E CB 0.642 30.365 29.700 0.038 0.000 0.991 132 E HN 0.362 nan 8.360 nan 0.000 0.458 133 L N 6.205 127.409 121.223 -0.030 0.000 2.536 133 L HA 0.064 4.404 4.340 -0.000 0.000 0.282 133 L C 1.243 178.087 176.870 -0.044 0.000 1.147 133 L CA -0.190 54.636 54.840 -0.022 0.000 0.936 133 L CB 0.131 42.178 42.059 -0.021 0.000 1.279 133 L HN 0.614 nan 8.230 nan 0.000 0.461 134 I N 3.882 124.433 120.570 -0.032 0.000 2.163 134 I HA -0.138 4.032 4.170 -0.000 0.000 0.240 134 I C 0.795 176.856 176.117 -0.094 0.000 1.081 134 I CA 0.821 62.087 61.300 -0.057 0.000 1.353 134 I CB -0.124 37.837 38.000 -0.065 0.000 1.054 134 I HN 0.722 nan 8.210 nan 0.000 0.407 135 C N -1.748 117.490 119.300 -0.103 0.000 3.292 135 C HA 0.467 4.927 4.460 -0.000 0.000 0.338 135 C C -0.687 174.227 174.990 -0.127 0.000 1.323 135 C CA -1.154 57.784 59.018 -0.133 0.000 1.232 135 C CB 1.315 28.942 27.740 -0.188 0.000 1.517 135 C HN 0.285 nan 8.230 nan 0.000 0.470 136 E N 0.848 120.958 120.200 -0.149 0.000 2.133 136 E HA 0.694 5.044 4.350 -0.000 0.000 0.274 136 E C -1.130 175.307 176.600 -0.272 0.000 0.930 136 E CA -0.389 55.947 56.400 -0.107 0.000 0.770 136 E CB 1.595 31.276 29.700 -0.030 0.000 1.104 136 E HN 0.624 nan 8.360 nan 0.000 0.403 137 V N 6.141 125.945 119.914 -0.183 0.000 2.638 137 V HA 0.600 4.720 4.120 -0.000 0.000 0.306 137 V C -0.463 175.721 176.094 0.150 0.000 1.052 137 V CA -0.852 61.275 62.300 -0.288 0.000 0.885 137 V CB 1.005 32.465 31.823 -0.606 0.000 0.999 137 V HN 0.741 nan 8.190 nan 0.000 0.424 138 W N 0.000 121.477 121.300 0.295 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.620 57.345 0.458 0.000 1.226 138 W CB 0.000 29.631 29.460 0.284 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535