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 3kiu_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 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 L N 2.715 123.932 121.223 -0.011 0.000 3.181 2 L HA -0.238 4.102 4.340 -0.000 0.000 0.569 2 L C 1.370 178.231 176.870 -0.015 0.000 1.002 2 L CA 0.959 55.791 54.840 -0.013 0.000 1.276 2 L CB -0.704 41.345 42.059 -0.016 0.000 1.285 2 L HN 0.784 nan 8.230 nan 0.000 0.642 3 T N -1.783 112.762 114.554 -0.015 0.000 2.851 3 T HA -0.039 4.311 4.350 -0.000 0.000 0.262 3 T C 0.513 175.202 174.700 -0.018 0.000 1.043 3 T CA 1.135 63.225 62.100 -0.016 0.000 1.140 3 T CB 0.252 69.110 68.868 -0.016 0.000 0.872 3 T HN 0.612 nan 8.240 nan 0.000 0.446 4 D N 1.130 121.520 120.400 -0.017 0.000 2.478 4 D HA 0.412 5.052 4.640 -0.000 0.000 0.240 4 D C -2.274 174.020 176.300 -0.010 0.000 1.364 4 D CA -1.986 52.006 54.000 -0.014 0.000 0.987 4 D CB 1.937 42.727 40.800 -0.016 0.000 1.328 4 D HN -0.155 nan 8.370 nan 0.000 0.584 5 P HA -0.142 nan 4.420 nan 0.000 0.212 5 P C 1.364 178.663 177.300 -0.001 0.000 1.178 5 P CA 0.726 63.824 63.100 -0.003 0.000 0.915 5 P CB 0.226 31.930 31.700 0.007 0.000 0.788 6 I N 0.313 120.901 120.570 0.030 0.000 2.064 6 I HA -0.349 3.821 4.170 -0.000 0.000 0.234 6 I C 2.450 178.551 176.117 -0.026 0.000 1.019 6 I CA 2.262 63.572 61.300 0.018 0.000 1.301 6 I CB -1.758 36.294 38.000 0.088 0.000 1.017 6 I HN -0.091 nan 8.210 nan 0.000 0.392 7 A N -0.238 122.568 122.820 -0.023 0.000 2.001 7 A HA -0.416 3.904 4.320 -0.000 0.000 0.224 7 A C 2.035 179.585 177.584 -0.057 0.000 1.203 7 A CA 2.780 54.789 52.037 -0.046 0.000 0.667 7 A CB -1.312 17.666 19.000 -0.038 0.000 0.823 7 A HN 0.621 nan 8.150 nan 0.000 0.473 8 D N -1.277 119.097 120.400 -0.044 0.000 2.077 8 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 8 D C 2.000 178.265 176.300 -0.058 0.000 0.989 8 D CA 1.790 55.764 54.000 -0.045 0.000 0.831 8 D CB -0.343 40.440 40.800 -0.030 0.000 0.979 8 D HN 0.427 nan 8.370 nan 0.000 0.449 9 M N -0.130 119.435 119.600 -0.059 0.000 2.103 9 M HA -0.247 4.233 4.480 -0.000 0.000 0.255 9 M C 1.926 178.166 176.300 -0.101 0.000 1.074 9 M CA 1.680 56.934 55.300 -0.076 0.000 1.090 9 M CB -0.216 32.331 32.600 -0.088 0.000 1.325 9 M HN 0.179 nan 8.290 nan 0.000 0.403 10 L N -1.268 119.886 121.223 -0.116 0.000 2.191 10 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 10 L C 2.191 178.973 176.870 -0.147 0.000 1.103 10 L CA 1.463 56.211 54.840 -0.152 0.000 0.769 10 L CB -1.420 40.538 42.059 -0.168 0.000 0.908 10 L HN 0.380 nan 8.230 nan 0.000 0.438 11 T N -0.685 113.801 114.554 -0.114 0.000 2.770 11 T HA -0.080 4.270 4.350 -0.000 0.000 0.258 11 T C 2.047 176.693 174.700 -0.089 0.000 1.039 11 T CA 0.814 62.853 62.100 -0.101 0.000 1.143 11 T CB -0.163 68.659 68.868 -0.077 0.000 0.866 11 T HN 0.239 nan 8.240 nan 0.000 0.428 12 R N 0.561 121.017 120.500 -0.073 0.000 2.133 12 R HA -0.076 4.264 4.340 -0.000 0.000 0.247 12 R C 2.305 178.562 176.300 -0.071 0.000 1.151 12 R CA 1.182 57.246 56.100 -0.059 0.000 0.971 12 R CB -0.483 29.791 30.300 -0.043 0.000 0.866 12 R HN 0.333 nan 8.270 nan 0.000 0.447 13 I N 0.236 120.751 120.570 -0.092 0.000 2.286 13 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 13 I C 2.445 178.487 176.117 -0.126 0.000 1.104 13 I CA 1.238 62.474 61.300 -0.107 0.000 1.397 13 I CB -0.917 37.003 38.000 -0.134 0.000 1.072 13 I HN 0.202 nan 8.210 nan 0.000 0.417 14 R N 1.034 121.450 120.500 -0.140 0.000 2.115 14 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 14 R C 1.840 178.068 176.300 -0.119 0.000 1.111 14 R CA 1.088 57.099 56.100 -0.149 0.000 0.976 14 R CB 0.022 30.228 30.300 -0.157 0.000 0.870 14 R HN 0.425 nan 8.270 nan 0.000 0.445 15 N N -0.045 118.598 118.700 -0.095 0.000 2.354 15 N HA -0.066 4.674 4.740 -0.000 0.000 0.179 15 N C 1.346 176.814 175.510 -0.071 0.000 1.021 15 N CA 1.046 54.049 53.050 -0.078 0.000 0.887 15 N CB 0.215 38.665 38.487 -0.061 0.000 0.974 15 N HN 0.241 nan 8.380 nan 0.000 0.437 16 A N 0.935 123.721 122.820 -0.057 0.000 1.887 16 A HA -0.055 4.265 4.320 -0.000 0.000 0.212 16 A C 2.276 179.861 177.584 0.001 0.000 1.198 16 A CA 1.680 53.706 52.037 -0.018 0.000 0.628 16 A CB -1.126 17.882 19.000 0.012 0.000 0.847 16 A HN 0.386 nan 8.150 nan 0.000 0.449 17 T N -2.012 112.523 114.554 -0.031 0.000 2.848 17 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 17 T C 1.758 176.348 174.700 -0.184 0.000 1.081 17 T CA 1.757 63.824 62.100 -0.056 0.000 1.125 17 T CB -0.311 68.427 68.868 -0.217 0.000 0.848 17 T HN 0.275 nan 8.240 nan 0.000 0.503 18 R N 0.882 121.242 120.500 -0.234 0.000 2.200 18 R HA 0.207 4.547 4.340 -0.000 0.000 0.208 18 R C 2.293 178.302 176.300 -0.485 0.000 1.033 18 R CA 0.798 56.683 56.100 -0.357 0.000 1.000 18 R CB -0.319 29.866 30.300 -0.192 0.000 0.906 18 R HN 0.613 nan 8.270 nan 0.000 0.462 19 V N -3.950 115.783 119.914 -0.300 0.000 3.483 19 V HA 0.242 4.362 4.120 -0.000 0.000 0.301 19 V C -0.596 175.463 176.094 -0.059 0.000 1.389 19 V CA -0.751 61.445 62.300 -0.174 0.000 1.101 19 V CB -0.923 30.866 31.823 -0.057 0.000 0.971 19 V HN 0.286 nan 8.190 nan 0.000 0.434 20 Y N -0.316 120.057 120.300 0.122 0.000 3.001 20 Y HA -0.203 4.347 4.550 -0.000 0.000 0.187 20 Y C 0.634 176.461 175.900 -0.121 0.000 1.462 20 Y CA 1.017 59.128 58.100 0.017 0.000 0.936 20 Y CB -1.707 36.677 38.460 -0.126 0.000 1.337 20 Y HN 0.585 nan 8.280 nan 0.000 0.428 21 K N 1.457 121.940 120.400 0.138 0.000 2.240 21 K HA 0.224 4.544 4.320 -0.000 0.000 0.271 21 K C 1.221 177.895 176.600 0.123 0.000 1.018 21 K CA -0.209 56.126 56.287 0.081 0.000 0.874 21 K CB 0.867 33.409 32.500 0.070 0.000 1.098 21 K HN 0.499 nan 8.250 nan 0.000 0.458 22 E N 2.363 122.589 120.200 0.043 0.000 2.055 22 E HA -0.238 4.112 4.350 -0.000 0.000 0.209 22 E C 0.068 176.782 176.600 0.191 0.000 1.036 22 E CA 1.542 58.010 56.400 0.112 0.000 0.849 22 E CB 0.101 29.861 29.700 0.100 0.000 0.767 22 E HN 0.455 nan 8.360 nan 0.000 0.461 23 S N -1.968 113.789 115.700 0.095 0.000 2.751 23 S HA 0.544 5.014 4.470 -0.000 0.000 0.310 23 S C -0.930 173.647 174.600 -0.039 0.000 1.128 23 S CA -0.131 58.050 58.200 -0.030 0.000 0.931 23 S CB 2.134 65.220 63.200 -0.190 0.000 1.177 23 S HN 0.244 nan 8.310 nan 0.000 0.530 24 T N 1.056 115.550 114.554 -0.100 0.000 2.977 24 T HA 0.465 4.815 4.350 -0.000 0.000 0.345 24 T C -2.035 172.613 174.700 -0.086 0.000 1.562 24 T CA -0.570 61.489 62.100 -0.068 0.000 1.090 24 T CB 1.058 69.903 68.868 -0.038 0.000 1.383 24 T HN 0.648 nan 8.240 nan 0.000 0.484 25 D N 0.841 121.208 120.400 -0.055 0.000 2.595 25 D HA 0.826 5.466 4.640 -0.000 0.000 0.268 25 D C -0.491 175.846 176.300 0.061 0.000 1.181 25 D CA -0.225 53.772 54.000 -0.005 0.000 1.085 25 D CB 1.405 42.189 40.800 -0.026 0.000 1.186 25 D HN 0.551 nan 8.370 nan 0.000 0.621 26 V N -0.659 119.370 119.914 0.191 0.000 2.848 26 V HA 0.249 4.369 4.120 -0.000 0.000 0.252 26 V C -2.985 173.163 176.094 0.090 0.000 1.760 26 V CA -1.412 60.978 62.300 0.149 0.000 0.901 26 V CB 1.941 33.771 31.823 0.011 0.000 1.324 26 V HN 0.293 nan 8.190 nan 0.000 0.464 27 P HA 0.361 nan 4.420 nan 0.000 0.266 27 P C -0.324 176.845 177.300 -0.218 0.000 1.195 27 P CA 0.763 63.602 63.100 -0.434 0.000 0.768 27 P CB 0.629 32.116 31.700 -0.356 0.000 0.838 28 A N 2.584 125.274 122.820 -0.216 0.000 2.296 28 A HA 0.613 4.933 4.320 -0.000 0.000 0.264 28 A C 0.148 177.682 177.584 -0.084 0.000 1.097 28 A CA 0.177 52.146 52.037 -0.113 0.000 0.811 28 A CB 0.204 19.163 19.000 -0.069 0.000 1.072 28 A HN 0.475 nan 8.150 nan 0.000 0.495 29 S N -0.994 114.676 115.700 -0.050 0.000 2.605 29 S HA 0.184 4.654 4.470 -0.000 0.000 0.324 29 S C 0.510 175.120 174.600 0.017 0.000 0.978 29 S CA -0.270 57.928 58.200 -0.004 0.000 0.864 29 S CB 0.523 63.737 63.200 0.024 0.000 1.095 29 S HN 0.880 nan 8.310 nan 0.000 0.460 30 R N 2.268 122.792 120.500 0.040 0.000 2.153 30 R HA -0.165 4.175 4.340 -0.000 0.000 0.252 30 R C 1.685 178.029 176.300 0.074 0.000 1.158 30 R CA 2.458 58.589 56.100 0.051 0.000 0.975 30 R CB -0.377 29.962 30.300 0.065 0.000 0.871 30 R HN 0.693 nan 8.270 nan 0.000 0.450 31 F N 1.162 121.088 119.950 -0.040 0.000 2.163 31 F HA -0.079 4.448 4.527 0.000 0.000 0.297 31 F C 1.828 177.590 175.800 -0.063 0.000 1.094 31 F CA 1.428 59.404 58.000 -0.039 0.000 1.290 31 F CB -0.015 38.965 39.000 -0.033 0.000 1.017 31 F HN -0.115 nan 8.300 nan 0.000 0.483 32 K N 0.320 120.668 120.400 -0.087 0.000 2.032 32 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 32 K C 1.976 178.396 176.600 -0.299 0.000 1.048 32 K CA 2.051 58.213 56.287 -0.208 0.000 0.927 32 K CB -0.330 32.101 32.500 -0.116 0.000 0.712 32 K HN 0.388 nan 8.250 nan 0.000 0.441 33 E N 0.764 120.802 120.200 -0.270 0.000 2.058 33 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 33 E C 1.996 178.431 176.600 -0.276 0.000 0.997 33 E CA 0.910 57.076 56.400 -0.390 0.000 0.801 33 E CB -0.045 29.513 29.700 -0.236 0.000 0.746 33 E HN 0.232 nan 8.360 nan 0.000 0.450 34 E N 0.769 120.855 120.200 -0.191 0.000 2.108 34 E HA -0.239 4.111 4.350 -0.000 0.000 0.203 34 E C 2.189 178.669 176.600 -0.201 0.000 1.022 34 E CA 1.091 57.398 56.400 -0.155 0.000 0.823 34 E CB -0.293 29.301 29.700 -0.176 0.000 0.744 34 E HN 0.302 nan 8.360 nan 0.000 0.456 35 I N 0.874 121.244 120.570 -0.334 0.000 2.076 35 I HA -0.268 3.902 4.170 -0.000 0.000 0.237 35 I C 2.791 178.801 176.117 -0.177 0.000 1.059 35 I CA 1.052 62.179 61.300 -0.288 0.000 1.317 35 I CB -1.590 36.194 38.000 -0.360 0.000 1.037 35 I HN 0.098 nan 8.210 nan 0.000 0.398 36 L N 0.286 121.378 121.223 -0.219 0.000 1.997 36 L HA -0.255 4.085 4.340 -0.000 0.000 0.216 36 L C 2.786 179.655 176.870 -0.001 0.000 1.074 36 L CA 1.607 56.348 54.840 -0.165 0.000 0.763 36 L CB -0.708 41.111 42.059 -0.401 0.000 0.890 36 L HN 0.273 nan 8.230 nan 0.000 0.434 37 R N 0.255 120.767 120.500 0.020 0.000 2.316 37 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 37 R C 1.796 178.164 176.300 0.114 0.000 1.137 37 R CA 1.159 57.374 56.100 0.192 0.000 1.012 37 R CB -0.143 30.259 30.300 0.170 0.000 0.859 37 R HN 0.484 nan 8.270 nan 0.000 0.474 38 I N -0.516 120.091 120.570 0.062 0.000 3.939 38 I HA -0.111 4.059 4.170 -0.000 0.000 0.313 38 I C 1.398 177.594 176.117 0.132 0.000 1.274 38 I CA -0.156 61.188 61.300 0.073 0.000 1.301 38 I CB 0.225 38.244 38.000 0.032 0.000 1.105 38 I HN 0.078 nan 8.210 nan 0.000 0.427 39 L N 0.834 122.134 121.223 0.128 0.000 2.217 39 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 39 L C 2.653 179.669 176.870 0.243 0.000 1.107 39 L CA 1.622 56.598 54.840 0.227 0.000 0.783 39 L CB -1.378 40.744 42.059 0.106 0.000 0.919 39 L HN 0.200 nan 8.230 nan 0.000 0.442 40 A N -0.245 122.680 122.820 0.174 0.000 1.861 40 A HA -0.134 4.186 4.320 -0.000 0.000 0.212 40 A C 2.278 179.916 177.584 0.090 0.000 1.199 40 A CA 0.490 52.611 52.037 0.140 0.000 0.613 40 A CB -0.485 18.612 19.000 0.163 0.000 0.846 40 A HN 0.255 nan 8.150 nan 0.000 0.446 41 R N -0.383 120.171 120.500 0.090 0.000 2.421 41 R HA -0.088 4.252 4.340 -0.000 0.000 0.208 41 R C 0.212 176.538 176.300 0.043 0.000 1.103 41 R CA 1.056 57.191 56.100 0.058 0.000 1.065 41 R CB 0.005 30.343 30.300 0.062 0.000 0.839 41 R HN 0.402 nan 8.270 nan 0.000 0.480 42 E N -1.300 118.927 120.200 0.044 0.000 2.639 42 E HA 0.097 4.447 4.350 -0.000 0.000 0.225 42 E C 0.338 176.819 176.600 -0.197 0.000 0.921 42 E CA 0.640 57.021 56.400 -0.032 0.000 1.184 42 E CB 1.302 31.060 29.700 0.096 0.000 1.160 42 E HN 0.409 nan 8.360 nan 0.000 0.547 43 G N 1.779 110.525 108.800 -0.091 0.000 2.289 43 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 43 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 43 G C 0.287 175.071 174.900 -0.194 0.000 1.089 43 G CA 0.390 45.419 45.100 -0.117 0.000 0.939 43 G HN 0.209 nan 8.290 nan 0.000 0.499 44 F N -0.269 119.695 119.950 0.024 0.000 2.717 44 F HA 0.412 4.939 4.527 0.000 0.000 0.295 44 F C 1.622 177.411 175.800 -0.020 0.000 1.117 44 F CA 0.585 58.585 58.000 -0.001 0.000 1.361 44 F CB 0.383 39.375 39.000 -0.013 0.000 1.112 44 F HN 0.475 nan 8.300 nan 0.000 0.594 45 I N -4.086 116.593 120.570 0.182 0.000 2.994 45 I HA 0.371 4.541 4.170 -0.000 0.000 0.306 45 I C 0.470 176.670 176.117 0.137 0.000 1.195 45 I CA -0.960 60.424 61.300 0.141 0.000 1.001 45 I CB 2.204 40.291 38.000 0.146 0.000 1.244 45 I HN -0.298 nan 8.210 nan 0.000 0.437 46 K N 1.965 122.460 120.400 0.158 0.000 2.288 46 K HA 0.342 4.662 4.320 -0.000 0.000 0.201 46 K C 0.702 177.379 176.600 0.129 0.000 1.048 46 K CA 0.874 57.238 56.287 0.128 0.000 0.956 46 K CB -0.018 32.562 32.500 0.132 0.000 0.746 46 K HN 0.972 nan 8.250 nan 0.000 0.461 47 G N -0.195 108.725 108.800 0.201 0.000 2.369 47 G HA2 0.124 4.084 3.960 -0.000 0.000 0.293 47 G HA3 0.124 4.084 3.960 -0.000 0.000 0.293 47 G C -1.982 173.124 174.900 0.344 0.000 1.301 47 G CA -0.717 44.505 45.100 0.203 0.000 0.913 47 G HN 0.143 nan 8.290 nan 0.000 0.540 48 Y N -0.891 119.519 120.300 0.183 0.000 2.677 48 Y HA 0.890 5.440 4.550 0.000 0.000 0.334 48 Y C -0.731 175.272 175.900 0.172 0.000 1.154 48 Y CA -0.622 57.574 58.100 0.159 0.000 1.070 48 Y CB 1.758 40.254 38.460 0.060 0.000 1.294 48 Y HN 1.166 nan 8.280 nan 0.000 0.475 49 E N 0.012 120.420 120.200 0.345 0.000 2.451 49 E HA 0.347 4.697 4.350 -0.000 0.000 0.295 49 E C -1.900 174.860 176.600 0.267 0.000 0.966 49 E CA -1.065 55.444 56.400 0.181 0.000 0.808 49 E CB 1.164 30.956 29.700 0.154 0.000 1.242 49 E HN 0.706 nan 8.360 nan 0.000 0.412 50 R N 2.132 122.777 120.500 0.241 0.000 2.507 50 R HA 0.170 4.510 4.340 -0.000 0.000 0.341 50 R C 0.728 177.111 176.300 0.138 0.000 0.960 50 R CA 0.367 56.580 56.100 0.187 0.000 1.032 50 R CB -0.115 30.274 30.300 0.149 0.000 0.933 50 R HN 0.522 nan 8.270 nan 0.000 0.418 51 V N -0.719 119.277 119.914 0.137 0.000 3.547 51 V HA 0.634 4.754 4.120 -0.000 0.000 0.289 51 V C -0.244 175.925 176.094 0.125 0.000 1.226 51 V CA -0.558 61.811 62.300 0.115 0.000 0.966 51 V CB 1.957 33.837 31.823 0.095 0.000 1.255 51 V HN 0.622 nan 8.190 nan 0.000 0.466 52 D N -2.322 118.147 120.400 0.114 0.000 2.717 52 D HA 0.657 5.297 4.640 -0.000 0.000 0.223 52 D C -1.796 174.564 176.300 0.100 0.000 1.240 52 D CA -0.194 53.889 54.000 0.138 0.000 0.801 52 D CB 2.357 43.215 40.800 0.096 0.000 1.556 52 D HN 0.616 nan 8.370 nan 0.000 0.462 53 V N 3.532 123.530 119.914 0.141 0.000 2.595 53 V HA 0.319 4.439 4.120 -0.000 0.000 0.269 53 V C -0.947 175.202 176.094 0.091 0.000 0.982 53 V CA -0.744 61.577 62.300 0.035 0.000 0.873 53 V CB 1.480 33.192 31.823 -0.184 0.000 1.051 53 V HN 0.846 nan 8.190 nan 0.000 0.466 54 D N 3.392 123.829 120.400 0.063 0.000 2.809 54 D HA -0.174 4.466 4.640 -0.000 0.000 0.234 54 D C 1.291 177.635 176.300 0.074 0.000 1.111 54 D CA 1.404 55.440 54.000 0.060 0.000 0.726 54 D CB -1.134 39.699 40.800 0.055 0.000 1.089 54 D HN 1.326 nan 8.370 nan 0.000 0.436 55 G N 0.089 108.932 108.800 0.072 0.000 2.435 55 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.245 55 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.245 55 G C 0.334 175.278 174.900 0.072 0.000 1.073 55 G CA 0.787 45.923 45.100 0.060 0.000 0.638 55 G HN 0.472 nan 8.290 nan 0.000 0.521 56 K N 2.894 123.363 120.400 0.116 0.000 2.363 56 K HA 0.367 4.687 4.320 -0.000 0.000 0.289 56 K C -2.429 174.256 176.600 0.142 0.000 1.063 56 K CA -0.945 55.408 56.287 0.109 0.000 0.967 56 K CB 1.030 33.676 32.500 0.244 0.000 0.987 56 K HN 0.267 nan 8.250 nan 0.000 0.473 57 P HA 0.014 nan 4.420 nan 0.000 0.280 57 P C -1.181 176.034 177.300 -0.142 0.000 1.300 57 P CA 0.152 63.253 63.100 0.002 0.000 0.785 57 P CB 0.344 32.032 31.700 -0.021 0.000 0.874 58 Y N 2.325 122.629 120.300 0.006 0.000 2.732 58 Y HA 0.567 5.117 4.550 -0.000 0.000 0.327 58 Y C 0.689 176.589 175.900 0.001 0.000 1.162 58 Y CA -1.062 57.035 58.100 -0.006 0.000 1.238 58 Y CB 1.070 39.522 38.460 -0.014 0.000 1.443 58 Y HN 0.115 nan 8.280 nan 0.000 0.584 59 L N 1.487 122.808 121.223 0.163 0.000 2.404 59 L HA 0.503 4.843 4.340 -0.000 0.000 0.272 59 L C -0.812 176.087 176.870 0.048 0.000 0.980 59 L CA -0.806 54.087 54.840 0.089 0.000 0.836 59 L CB 1.885 43.932 42.059 -0.021 0.000 1.238 59 L HN 0.380 nan 8.230 nan 0.000 0.408 60 R N 1.818 122.337 120.500 0.031 0.000 2.298 60 R HA 0.445 4.785 4.340 -0.000 0.000 0.310 60 R C -0.908 175.265 176.300 -0.212 0.000 1.068 60 R CA -0.088 55.912 56.100 -0.167 0.000 0.957 60 R CB 0.996 31.132 30.300 -0.274 0.000 1.003 60 R HN 0.361 nan 8.270 nan 0.000 0.454 61 V N 6.697 126.451 119.914 -0.266 0.000 2.304 61 V HA 0.221 4.341 4.120 -0.000 0.000 0.278 61 V C -0.980 175.012 176.094 -0.170 0.000 1.018 61 V CA -0.761 61.462 62.300 -0.128 0.000 0.814 61 V CB 0.653 32.447 31.823 -0.049 0.000 1.021 61 V HN 0.661 nan 8.190 nan 0.000 0.440 62 Y N 4.985 125.355 120.300 0.116 0.000 2.613 62 Y HA 0.312 4.862 4.550 0.000 0.000 0.354 62 Y C 0.489 176.475 175.900 0.143 0.000 1.063 62 Y CA -0.878 57.294 58.100 0.120 0.000 1.384 62 Y CB 0.084 38.601 38.460 0.095 0.000 1.199 62 Y HN 0.351 nan 8.280 nan 0.000 0.517 63 L N 3.404 124.792 121.223 0.276 0.000 2.461 63 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 63 L C 0.342 177.406 176.870 0.324 0.000 1.197 63 L CA -0.229 54.736 54.840 0.209 0.000 0.836 63 L CB 0.299 42.408 42.059 0.084 0.000 1.105 63 L HN 0.546 nan 8.230 nan 0.000 0.477 64 K N 1.900 122.363 120.400 0.105 0.000 2.159 64 K HA 0.469 4.789 4.320 -0.000 0.000 0.266 64 K C -1.257 175.371 176.600 0.047 0.000 0.975 64 K CA -0.410 55.990 56.287 0.187 0.000 0.865 64 K CB 1.010 33.575 32.500 0.109 0.000 1.087 64 K HN 0.321 nan 8.250 nan 0.000 0.446 65 Y N 0.262 120.605 120.300 0.072 0.000 2.876 65 Y HA 0.523 5.073 4.550 -0.000 0.000 0.318 65 Y C 0.836 176.753 175.900 0.028 0.000 1.275 65 Y CA -0.928 57.211 58.100 0.066 0.000 1.144 65 Y CB 0.684 39.194 38.460 0.083 0.000 1.376 65 Y HN 0.690 nan 8.280 nan 0.000 0.589 66 G N 0.381 109.302 108.800 0.200 0.000 2.488 66 G HA2 0.576 4.536 3.960 -0.000 0.000 0.318 66 G HA3 0.576 4.536 3.960 -0.000 0.000 0.318 66 G C -2.746 172.182 174.900 0.047 0.000 1.188 66 G CA -1.671 43.486 45.100 0.095 0.000 0.944 66 G HN 0.319 nan 8.290 nan 0.000 0.495 67 P HA 0.208 nan 4.420 nan 0.000 0.275 67 P C 0.138 177.422 177.300 -0.028 0.000 1.227 67 P CA -0.559 62.540 63.100 -0.002 0.000 0.781 67 P CB 1.353 33.058 31.700 0.008 0.000 0.906 68 R N 2.208 122.676 120.500 -0.053 0.000 2.829 68 R HA 0.002 4.342 4.340 -0.000 0.000 0.267 68 R C 0.356 176.634 176.300 -0.037 0.000 0.985 68 R CA 0.737 56.796 56.100 -0.068 0.000 1.128 68 R CB 0.337 30.598 30.300 -0.064 0.000 1.010 68 R HN 0.537 nan 8.270 nan 0.000 0.449 69 R N 0.792 121.272 120.500 -0.035 0.000 2.888 69 R HA 0.287 4.627 4.340 -0.000 0.000 0.264 69 R C -0.873 175.421 176.300 -0.009 0.000 1.045 69 R CA -1.082 55.010 56.100 -0.012 0.000 0.962 69 R CB 1.475 31.776 30.300 0.000 0.000 1.210 69 R HN 0.501 nan 8.270 nan 0.000 0.479 70 Q N 0.310 120.110 119.800 -0.000 0.000 2.205 70 Q HA 0.556 4.896 4.340 -0.000 0.000 0.249 70 Q C 0.351 176.354 176.000 0.006 0.000 0.948 70 Q CA 0.057 55.861 55.803 0.001 0.000 0.895 70 Q CB 1.942 30.681 28.738 0.002 0.000 1.249 70 Q HN 0.866 nan 8.270 nan 0.000 0.458 71 G N 1.565 110.368 108.800 0.005 0.000 2.549 71 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.404 71 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.404 71 G C -2.741 172.165 174.900 0.010 0.000 1.292 71 G CA -1.141 43.964 45.100 0.009 0.000 0.935 71 G HN 0.472 nan 8.290 nan 0.000 0.512 72 P HA 0.403 nan 4.420 nan 0.000 0.270 72 P C -0.026 177.286 177.300 0.021 0.000 1.223 72 P CA 0.818 63.927 63.100 0.016 0.000 0.785 72 P CB 0.400 32.111 31.700 0.018 0.000 0.923 73 D N 1.340 121.754 120.400 0.023 0.000 3.003 73 D HA -0.127 4.513 4.640 -0.000 0.000 0.223 73 D C -1.308 175.006 176.300 0.023 0.000 1.204 73 D CA 0.071 54.090 54.000 0.032 0.000 0.828 73 D CB -0.363 40.465 40.800 0.046 0.000 0.918 73 D HN 0.280 nan 8.370 nan 0.000 0.401 74 P HA -0.115 nan 4.420 nan 0.000 0.259 74 P C 0.247 177.520 177.300 -0.045 0.000 1.307 74 P CA 0.181 63.272 63.100 -0.015 0.000 0.768 74 P CB 0.023 31.711 31.700 -0.022 0.000 1.199 75 R N 2.104 122.589 120.500 -0.026 0.000 2.538 75 R HA 0.108 4.448 4.340 -0.000 0.000 0.282 75 R C -1.740 174.490 176.300 -0.115 0.000 1.009 75 R CA -1.164 54.880 56.100 -0.093 0.000 1.063 75 R CB -0.233 30.130 30.300 0.106 0.000 0.945 75 R HN 0.247 nan 8.270 nan 0.000 0.414 76 P HA -0.046 nan 4.420 nan 0.000 0.272 76 P C -0.517 176.784 177.300 0.003 0.000 1.230 76 P CA -0.057 62.954 63.100 -0.149 0.000 0.788 76 P CB 0.705 32.269 31.700 -0.227 0.000 0.949 77 E N 0.941 121.177 120.200 0.059 0.000 2.376 77 E HA 0.074 4.424 4.350 -0.000 0.000 0.254 77 E C -0.273 176.376 176.600 0.082 0.000 1.213 77 E CA -0.352 56.110 56.400 0.103 0.000 0.945 77 E CB 0.526 30.302 29.700 0.126 0.000 1.057 77 E HN 0.389 nan 8.360 nan 0.000 0.479 78 Q N -0.049 119.708 119.800 -0.072 0.000 2.445 78 Q HA 0.269 4.609 4.340 -0.000 0.000 0.281 78 Q C 0.588 176.399 176.000 -0.314 0.000 1.101 78 Q CA -0.802 54.918 55.803 -0.138 0.000 0.833 78 Q CB 2.144 30.805 28.738 -0.130 0.000 1.416 78 Q HN 0.413 nan 8.270 nan 0.000 0.451 79 V N 0.394 120.214 119.914 -0.157 0.000 2.788 79 V HA 0.020 4.140 4.120 -0.000 0.000 0.251 79 V C 0.632 176.800 176.094 0.125 0.000 1.068 79 V CA 1.146 63.452 62.300 0.011 0.000 1.090 79 V CB 0.132 31.987 31.823 0.053 0.000 0.710 79 V HN 0.558 nan 8.190 nan 0.000 0.467 80 I N 0.114 120.638 120.570 -0.077 0.000 2.460 80 I HA 0.288 4.458 4.170 -0.000 0.000 0.277 80 I C 0.713 176.736 176.117 -0.157 0.000 1.057 80 I CA -0.347 60.904 61.300 -0.083 0.000 1.179 80 I CB 0.958 38.836 38.000 -0.203 0.000 1.329 80 I HN 0.222 nan 8.210 nan 0.000 0.478 81 H N 2.104 121.161 119.070 -0.020 0.000 2.529 81 H HA 0.049 4.605 4.556 -0.000 0.000 0.277 81 H C 0.116 175.301 175.328 -0.239 0.000 0.999 81 H CA 0.766 56.802 56.048 -0.019 0.000 1.256 81 H CB -0.035 29.851 29.762 0.206 0.000 1.402 81 H HN 0.569 nan 8.280 nan 0.000 0.566 82 H N -0.857 117.884 119.070 -0.548 0.000 3.129 82 H HA 0.366 4.922 4.556 -0.000 0.000 0.342 82 H C -2.033 172.860 175.328 -0.726 0.000 1.092 82 H CA -1.240 54.311 56.048 -0.829 0.000 1.310 82 H CB 0.905 29.622 29.762 -1.740 0.000 1.932 82 H HN 0.064 nan 8.280 nan 0.000 0.507 83 I N 4.777 124.768 120.570 -0.965 0.000 2.560 83 I HA 0.418 4.588 4.170 -0.000 0.000 0.278 83 I C -1.587 174.108 176.117 -0.702 0.000 1.089 83 I CA -0.140 60.704 61.300 -0.760 0.000 1.086 83 I CB 0.569 38.280 38.000 -0.483 0.000 1.202 83 I HN 0.650 nan 8.210 nan 0.000 0.471 84 R N 4.781 124.830 120.500 -0.752 0.000 2.494 84 R HA 0.644 4.984 4.340 -0.000 0.000 0.305 84 R C -0.569 175.604 176.300 -0.212 0.000 0.959 84 R CA -1.001 54.858 56.100 -0.402 0.000 0.864 84 R CB 1.268 31.410 30.300 -0.264 0.000 1.159 84 R HN 0.618 nan 8.270 nan 0.000 0.446 85 R N 4.725 125.138 120.500 -0.144 0.000 2.389 85 R HA 0.118 4.458 4.340 -0.000 0.000 0.295 85 R C 0.326 176.592 176.300 -0.056 0.000 1.075 85 R CA 0.110 56.154 56.100 -0.093 0.000 1.005 85 R CB 0.393 30.646 30.300 -0.078 0.000 0.987 85 R HN 0.618 nan 8.270 nan 0.000 0.452 86 I N 1.609 122.153 120.570 -0.043 0.000 3.700 86 I HA 0.064 4.234 4.170 -0.000 0.000 0.232 86 I C 0.454 176.545 176.117 -0.044 0.000 1.033 86 I CA 0.440 61.723 61.300 -0.029 0.000 1.525 86 I CB -1.194 36.796 38.000 -0.016 0.000 1.411 86 I HN 0.649 nan 8.210 nan 0.000 0.458 87 S N 3.301 118.966 115.700 -0.060 0.000 2.589 87 S HA -0.011 4.459 4.470 -0.000 0.000 0.306 87 S C 0.132 174.687 174.600 -0.075 0.000 1.221 87 S CA 0.005 58.146 58.200 -0.099 0.000 1.159 87 S CB -0.700 62.419 63.200 -0.136 0.000 0.990 87 S HN 0.153 nan 8.310 nan 0.000 0.514 88 K N 5.672 126.029 120.400 -0.071 0.000 2.106 88 K HA 0.373 4.693 4.320 -0.000 0.000 0.246 88 K C -1.579 174.987 176.600 -0.055 0.000 0.987 88 K CA -2.321 53.935 56.287 -0.052 0.000 0.904 88 K CB 0.567 33.042 32.500 -0.041 0.000 1.071 88 K HN 0.292 nan 8.250 nan 0.000 0.453 89 P HA -0.120 nan 4.420 nan 0.000 0.226 89 P C 0.736 178.017 177.300 -0.032 0.000 1.153 89 P CA 1.146 64.225 63.100 -0.036 0.000 0.777 89 P CB 0.196 31.879 31.700 -0.028 0.000 0.794 90 G N -0.931 107.849 108.800 -0.032 0.000 2.887 90 G HA2 0.001 3.961 3.960 -0.000 0.000 0.211 90 G HA3 0.001 3.961 3.960 -0.000 0.000 0.211 90 G C 0.893 175.775 174.900 -0.030 0.000 1.152 90 G CA -0.167 44.918 45.100 -0.026 0.000 0.769 90 G HN 0.199 nan 8.290 nan 0.000 0.541 91 R N 0.761 121.234 120.500 -0.046 0.000 2.850 91 R HA 0.210 4.550 4.340 -0.000 0.000 0.266 91 R C -0.577 175.661 176.300 -0.103 0.000 1.782 91 R CA -0.727 55.340 56.100 -0.057 0.000 1.310 91 R CB 0.505 30.777 30.300 -0.046 0.000 1.337 91 R HN -0.016 nan 8.270 nan 0.000 0.546 92 R N 1.639 122.061 120.500 -0.130 0.000 2.537 92 R HA 0.200 4.540 4.340 -0.000 0.000 0.280 92 R C -0.274 175.779 176.300 -0.410 0.000 1.058 92 R CA -0.271 55.660 56.100 -0.283 0.000 1.057 92 R CB 0.805 30.961 30.300 -0.240 0.000 0.973 92 R HN 0.151 nan 8.270 nan 0.000 0.438 93 V N 4.847 124.420 119.914 -0.567 0.000 2.487 93 V HA 0.408 4.528 4.120 -0.000 0.000 0.298 93 V C -0.953 174.768 176.094 -0.621 0.000 1.028 93 V CA -0.686 61.353 62.300 -0.435 0.000 0.860 93 V CB 1.119 32.823 31.823 -0.199 0.000 0.991 93 V HN 0.548 nan 8.190 nan 0.000 0.427 94 Y N 3.103 123.410 120.300 0.013 0.000 2.576 94 Y HA 0.836 5.386 4.550 -0.000 0.000 0.346 94 Y C -0.089 175.820 175.900 0.016 0.000 1.018 94 Y CA -1.261 56.847 58.100 0.014 0.000 1.050 94 Y CB 2.425 40.890 38.460 0.009 0.000 1.280 94 Y HN 0.498 nan 8.280 nan 0.000 0.474 95 V N -1.170 118.860 119.914 0.193 0.000 2.891 95 V HA 0.914 5.034 4.120 -0.000 0.000 0.304 95 V C -0.238 175.906 176.094 0.084 0.000 1.171 95 V CA -1.045 61.320 62.300 0.108 0.000 0.943 95 V CB 1.358 33.226 31.823 0.076 0.000 1.037 95 V HN 1.013 nan 8.190 nan 0.000 0.427 96 G N 1.150 109.986 108.800 0.060 0.000 2.432 96 G HA2 0.424 4.384 3.960 -0.000 0.000 0.257 96 G HA3 0.424 4.384 3.960 -0.000 0.000 0.257 96 G C 0.832 175.755 174.900 0.040 0.000 1.238 96 G CA 0.189 45.314 45.100 0.042 0.000 0.838 96 G HN 1.545 nan 8.290 nan 0.000 0.547 97 V N 2.225 122.160 119.914 0.034 0.000 2.439 97 V HA -0.197 3.923 4.120 -0.000 0.000 0.253 97 V C 2.652 178.763 176.094 0.028 0.000 1.074 97 V CA 2.700 65.020 62.300 0.032 0.000 1.076 97 V CB -0.429 31.410 31.823 0.027 0.000 0.664 97 V HN 0.902 nan 8.190 nan 0.000 0.461 98 K N 0.350 120.765 120.400 0.025 0.000 2.643 98 K HA -0.004 4.316 4.320 -0.000 0.000 0.193 98 K C -0.029 176.585 176.600 0.023 0.000 1.027 98 K CA 0.868 57.168 56.287 0.021 0.000 1.033 98 K CB -0.236 32.275 32.500 0.018 0.000 0.827 98 K HN 0.658 nan 8.250 nan 0.000 0.500 99 E N 1.382 121.599 120.200 0.028 0.000 2.649 99 E HA 0.356 4.706 4.350 -0.000 0.000 0.310 99 E C -1.369 175.252 176.600 0.034 0.000 1.036 99 E CA -0.220 56.197 56.400 0.029 0.000 0.772 99 E CB 1.214 30.932 29.700 0.030 0.000 1.513 99 E HN 0.160 nan 8.360 nan 0.000 0.384 100 I N 2.154 122.744 120.570 0.033 0.000 2.548 100 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 100 I C -2.417 173.722 176.117 0.037 0.000 1.103 100 I CA -2.473 58.850 61.300 0.038 0.000 1.049 100 I CB 2.061 40.086 38.000 0.041 0.000 1.232 100 I HN 0.172 nan 8.210 nan 0.000 0.429 101 P HA -0.101 nan 4.420 nan 0.000 0.260 101 P C -0.555 176.771 177.300 0.042 0.000 1.147 101 P CA 0.115 63.241 63.100 0.043 0.000 0.758 101 P CB 0.300 32.034 31.700 0.056 0.000 0.744 102 R N 2.907 123.424 120.500 0.029 0.000 4.071 102 R HA 0.163 4.503 4.340 -0.000 0.000 0.220 102 R C -0.544 175.764 176.300 0.014 0.000 1.614 102 R CA -0.436 55.675 56.100 0.018 0.000 1.505 102 R CB -0.834 29.467 30.300 0.003 0.000 1.384 102 R HN 0.226 nan 8.270 nan 0.000 0.758 103 V N 2.391 122.333 119.914 0.046 0.000 2.555 103 V HA -0.132 3.988 4.120 -0.000 0.000 0.299 103 V C 1.257 177.339 176.094 -0.021 0.000 1.012 103 V CA 0.150 62.490 62.300 0.067 0.000 1.180 103 V CB -0.151 31.767 31.823 0.159 0.000 0.887 103 V HN 0.701 nan 8.190 nan 0.000 0.476 104 R N 3.069 123.469 120.500 -0.167 0.000 3.722 104 R HA -0.246 4.094 4.340 -0.000 0.000 0.284 104 R C 0.724 176.905 176.300 -0.199 0.000 1.165 104 R CA 1.109 56.993 56.100 -0.360 0.000 0.779 104 R CB -1.788 28.181 30.300 -0.551 0.000 1.179 104 R HN 0.970 nan 8.270 nan 0.000 0.491 105 R N -1.897 118.533 120.500 -0.116 0.000 3.144 105 R HA -0.183 4.157 4.340 -0.000 0.000 0.255 105 R C 1.109 177.380 176.300 -0.048 0.000 0.949 105 R CA 1.771 57.826 56.100 -0.075 0.000 0.649 105 R CB -1.597 28.648 30.300 -0.092 0.000 1.229 105 R HN 1.131 nan 8.270 nan 0.000 0.440 106 G N -0.050 108.740 108.800 -0.018 0.000 2.550 106 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.233 106 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.233 106 G C 1.049 175.964 174.900 0.025 0.000 1.170 106 G CA 0.311 45.416 45.100 0.007 0.000 0.693 106 G HN 0.413 nan 8.290 nan 0.000 0.512 107 L N 1.599 122.824 121.223 0.003 0.000 2.081 107 L HA 0.124 4.463 4.340 -0.000 0.000 0.212 107 L C 2.286 179.233 176.870 0.128 0.000 1.080 107 L CA 1.292 56.153 54.840 0.034 0.000 0.754 107 L CB -0.988 41.062 42.059 -0.015 0.000 0.893 107 L HN 0.568 nan 8.230 nan 0.000 0.433 108 G N -0.767 108.117 108.800 0.140 0.000 2.557 108 G HA2 0.487 4.447 3.960 -0.000 0.000 0.292 108 G HA3 0.487 4.447 3.960 -0.000 0.000 0.292 108 G C -0.897 174.166 174.900 0.271 0.000 1.237 108 G CA -0.443 44.842 45.100 0.308 0.000 0.978 108 G HN 0.033 nan 8.290 nan 0.000 0.498 109 I N -0.827 119.930 120.570 0.312 0.000 2.646 109 I HA 0.695 4.865 4.170 -0.000 0.000 0.299 109 I C -0.623 175.582 176.117 0.147 0.000 1.036 109 I CA -1.278 60.155 61.300 0.221 0.000 1.074 109 I CB 2.181 40.350 38.000 0.281 0.000 1.258 109 I HN 0.587 nan 8.210 nan 0.000 0.430 110 A N 8.280 131.163 122.820 0.105 0.000 2.375 110 A HA 0.632 4.952 4.320 -0.000 0.000 0.291 110 A C -0.877 176.737 177.584 0.050 0.000 1.160 110 A CA -0.513 51.567 52.037 0.072 0.000 0.747 110 A CB 0.515 19.560 19.000 0.075 0.000 1.170 110 A HN 0.615 nan 8.150 nan 0.000 0.458 111 I N 2.670 123.253 120.570 0.021 0.000 2.532 111 I HA 0.591 4.761 4.170 -0.000 0.000 0.292 111 I C -0.405 175.727 176.117 0.024 0.000 1.014 111 I CA -0.670 60.637 61.300 0.011 0.000 1.340 111 I CB 1.347 39.327 38.000 -0.034 0.000 1.422 111 I HN 0.667 nan 8.210 nan 0.000 0.528 112 L N 2.229 123.477 121.223 0.041 0.000 2.795 112 L HA 0.381 4.721 4.340 -0.000 0.000 0.260 112 L C -0.425 176.505 176.870 0.100 0.000 0.935 112 L CA -0.627 54.257 54.840 0.072 0.000 0.985 112 L CB 1.415 43.516 42.059 0.071 0.000 1.433 112 L HN 0.465 nan 8.230 nan 0.000 0.447 113 S N 2.136 117.929 115.700 0.154 0.000 2.515 113 S HA 0.486 4.956 4.470 -0.000 0.000 0.285 113 S C 0.366 175.049 174.600 0.138 0.000 1.265 113 S CA 0.773 59.087 58.200 0.191 0.000 1.079 113 S CB 0.043 63.428 63.200 0.307 0.000 0.877 113 S HN 0.956 nan 8.310 nan 0.000 0.493 114 T N 1.622 116.239 114.554 0.106 0.000 2.888 114 T HA 0.454 4.804 4.350 -0.000 0.000 0.288 114 T C 0.981 175.715 174.700 0.057 0.000 1.063 114 T CA -0.663 61.481 62.100 0.074 0.000 1.010 114 T CB 1.045 69.949 68.868 0.060 0.000 1.214 114 T HN 0.330 nan 8.240 nan 0.000 0.533 115 S N -0.299 115.422 115.700 0.035 0.000 2.547 115 S HA 0.063 4.533 4.470 -0.000 0.000 0.235 115 S C 1.195 175.811 174.600 0.028 0.000 0.980 115 S CA 0.505 58.719 58.200 0.023 0.000 0.941 115 S CB -0.335 62.870 63.200 0.007 0.000 0.763 115 S HN 0.629 nan 8.310 nan 0.000 0.532 116 K N 0.748 121.169 120.400 0.035 0.000 2.438 116 K HA 0.371 4.691 4.320 -0.000 0.000 0.205 116 K C 0.521 177.147 176.600 0.043 0.000 1.033 116 K CA 0.012 56.319 56.287 0.034 0.000 1.089 116 K CB 0.978 33.496 32.500 0.029 0.000 0.857 116 K HN 0.324 nan 8.250 nan 0.000 0.522 117 G N 0.395 109.229 108.800 0.056 0.000 2.541 117 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.686 117 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.686 117 G C -0.847 174.098 174.900 0.075 0.000 1.286 117 G CA -1.119 44.022 45.100 0.068 0.000 0.894 117 G HN -0.079 nan 8.290 nan 0.000 0.575 118 V N 1.309 121.266 119.914 0.072 0.000 2.572 118 V HA 0.561 4.681 4.120 -0.000 0.000 0.291 118 V C 1.077 177.190 176.094 0.032 0.000 1.039 118 V CA 0.554 62.883 62.300 0.049 0.000 1.055 118 V CB 0.201 32.011 31.823 -0.022 0.000 0.969 118 V HN 0.750 nan 8.190 nan 0.000 0.482 119 L N 3.506 124.752 121.223 0.037 0.000 2.309 119 L HA 0.836 5.176 4.340 -0.000 0.000 0.240 119 L C 0.003 176.896 176.870 0.039 0.000 1.136 119 L CA -0.896 53.967 54.840 0.037 0.000 0.985 119 L CB 2.163 44.248 42.059 0.042 0.000 1.572 119 L HN 0.605 nan 8.230 nan 0.000 0.426 120 T N -4.148 110.434 114.554 0.047 0.000 2.930 120 T HA 0.232 4.582 4.350 -0.000 0.000 0.290 120 T C 0.463 175.196 174.700 0.055 0.000 1.052 120 T CA -0.228 61.906 62.100 0.056 0.000 1.017 120 T CB 1.693 70.604 68.868 0.071 0.000 1.137 120 T HN 0.777 nan 8.240 nan 0.000 0.511 121 D N 2.172 122.608 120.400 0.061 0.000 2.230 121 D HA -0.325 4.315 4.640 -0.000 0.000 0.189 121 D C 1.694 178.023 176.300 0.048 0.000 1.006 121 D CA 1.632 55.665 54.000 0.055 0.000 0.853 121 D CB -0.364 40.473 40.800 0.061 0.000 0.959 121 D HN 0.692 nan 8.370 nan 0.000 0.449 122 R N 0.941 121.470 120.500 0.049 0.000 2.070 122 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 122 R C 2.744 179.066 176.300 0.037 0.000 1.138 122 R CA 1.691 57.815 56.100 0.040 0.000 0.936 122 R CB -0.391 29.933 30.300 0.040 0.000 0.839 122 R HN 0.439 nan 8.270 nan 0.000 0.429 123 E N 0.664 120.888 120.200 0.040 0.000 2.130 123 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 123 E C 2.025 178.646 176.600 0.035 0.000 0.998 123 E CA 1.325 57.747 56.400 0.036 0.000 0.806 123 E CB -0.186 29.537 29.700 0.039 0.000 0.738 123 E HN 0.415 nan 8.360 nan 0.000 0.459 124 A N 1.351 124.194 122.820 0.039 0.000 1.929 124 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 124 A C 2.110 179.714 177.584 0.034 0.000 1.176 124 A CA 0.995 53.055 52.037 0.039 0.000 0.628 124 A CB -0.302 18.725 19.000 0.045 0.000 0.816 124 A HN 0.038 nan 8.150 nan 0.000 0.444 125 R N -0.267 120.253 120.500 0.033 0.000 2.115 125 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 125 R C 2.183 178.498 176.300 0.025 0.000 1.111 125 R CA 1.592 57.709 56.100 0.029 0.000 0.976 125 R CB -0.191 30.125 30.300 0.028 0.000 0.870 125 R HN 0.562 nan 8.270 nan 0.000 0.445 126 K N 0.245 120.660 120.400 0.025 0.000 1.987 126 K HA -0.148 4.172 4.320 -0.000 0.000 0.216 126 K C 1.858 178.471 176.600 0.020 0.000 1.051 126 K CA 1.369 57.669 56.287 0.022 0.000 0.942 126 K CB -0.095 32.419 32.500 0.022 0.000 0.722 126 K HN 0.116 nan 8.250 nan 0.000 0.444 127 L N 0.175 121.411 121.223 0.022 0.000 2.353 127 L HA -0.048 4.292 4.340 -0.000 0.000 0.220 127 L C 0.995 177.877 176.870 0.020 0.000 1.133 127 L CA 1.725 56.577 54.840 0.021 0.000 0.798 127 L CB -1.355 40.718 42.059 0.023 0.000 0.922 127 L HN 0.718 nan 8.230 nan 0.000 0.445 128 G N 0.931 109.744 108.800 0.022 0.000 2.326 128 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.286 128 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.286 128 G C 0.020 174.933 174.900 0.021 0.000 1.096 128 G CA 0.399 45.511 45.100 0.021 0.000 1.003 128 G HN 0.405 nan 8.290 nan 0.000 0.503 129 V N -2.105 117.825 119.914 0.026 0.000 3.007 129 V HA 1.035 5.155 4.120 -0.000 0.000 0.311 129 V C 0.512 176.627 176.094 0.036 0.000 1.120 129 V CA -0.301 62.015 62.300 0.027 0.000 0.980 129 V CB 2.031 33.870 31.823 0.027 0.000 1.033 129 V HN 1.468 nan 8.190 nan 0.000 0.429 130 G N 0.131 108.953 108.800 0.037 0.000 2.417 130 G HA2 0.883 4.843 3.960 -0.000 0.000 0.334 130 G HA3 0.883 4.843 3.960 -0.000 0.000 0.334 130 G C -0.219 174.721 174.900 0.066 0.000 1.150 130 G CA -0.275 44.857 45.100 0.053 0.000 0.923 130 G HN 1.611 nan 8.290 nan 0.000 0.485 131 G N -0.840 108.021 108.800 0.102 0.000 2.619 131 G HA2 0.478 4.438 3.960 -0.000 0.000 0.305 131 G HA3 0.478 4.438 3.960 -0.000 0.000 0.305 131 G C -1.179 173.856 174.900 0.225 0.000 1.330 131 G CA -0.702 44.482 45.100 0.141 0.000 0.789 131 G HN 0.634 nan 8.290 nan 0.000 0.487 132 E N 0.532 120.897 120.200 0.275 0.000 2.159 132 E HA 0.138 4.488 4.350 -0.000 0.000 0.272 132 E C 0.078 176.733 176.600 0.092 0.000 1.138 132 E CA -0.380 56.148 56.400 0.214 0.000 0.915 132 E CB 0.368 30.197 29.700 0.216 0.000 1.028 132 E HN 0.403 nan 8.360 nan 0.000 0.423 133 L N 7.053 128.300 121.223 0.039 0.000 2.698 133 L HA -0.082 4.258 4.340 -0.000 0.000 0.272 133 L C 0.943 177.818 176.870 0.009 0.000 1.154 133 L CA -0.464 54.392 54.840 0.027 0.000 0.964 133 L CB 0.216 42.282 42.059 0.013 0.000 1.272 133 L HN 0.768 nan 8.230 nan 0.000 0.483 134 I N 4.539 125.126 120.570 0.029 0.000 2.141 134 I HA -0.114 4.056 4.170 -0.000 0.000 0.236 134 I C 1.051 177.158 176.117 -0.018 0.000 1.071 134 I CA 1.163 62.475 61.300 0.020 0.000 1.345 134 I CB -0.780 37.235 38.000 0.025 0.000 1.066 134 I HN 0.835 nan 8.210 nan 0.000 0.406 135 C N -0.549 118.734 119.300 -0.030 0.000 3.249 135 C HA 0.598 5.058 4.460 -0.000 0.000 0.350 135 C C -0.954 174.010 174.990 -0.043 0.000 1.431 135 C CA -0.964 58.021 59.018 -0.055 0.000 1.209 135 C CB 1.293 28.967 27.740 -0.110 0.000 1.546 135 C HN 0.564 nan 8.230 nan 0.000 0.450 136 E N 0.986 121.152 120.200 -0.057 0.000 2.227 136 E HA 0.836 5.186 4.350 -0.000 0.000 0.268 136 E C -1.297 175.207 176.600 -0.160 0.000 0.907 136 E CA -0.780 55.622 56.400 0.003 0.000 0.786 136 E CB 2.164 31.961 29.700 0.161 0.000 1.191 136 E HN 0.874 nan 8.360 nan 0.000 0.411 137 V N 2.064 121.906 119.914 -0.120 0.000 2.851 137 V HA 0.618 4.738 4.120 -0.000 0.000 0.307 137 V C -0.741 175.311 176.094 -0.069 0.000 1.129 137 V CA -0.779 61.292 62.300 -0.382 0.000 0.932 137 V CB 1.078 32.507 31.823 -0.657 0.000 1.024 137 V HN 0.949 nan 8.190 nan 0.000 0.426 138 W N 0.000 121.301 121.300 0.001 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.489 57.345 0.239 0.000 1.226 138 W CB 0.000 29.566 29.460 0.176 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535