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 3kix_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 2.713 123.930 121.223 -0.010 0.000 3.244 2 L HA -0.237 4.102 4.340 -0.000 0.000 0.589 2 L C 1.368 178.229 176.870 -0.015 0.000 1.005 2 L CA 0.954 55.786 54.840 -0.013 0.000 1.258 2 L CB -0.723 41.327 42.059 -0.015 0.000 1.311 2 L HN 0.783 nan 8.230 nan 0.000 0.677 3 T N -1.814 112.730 114.554 -0.015 0.000 2.851 3 T HA -0.038 4.311 4.350 -0.000 0.000 0.262 3 T C 0.513 175.203 174.700 -0.018 0.000 1.043 3 T CA 1.140 63.230 62.100 -0.016 0.000 1.140 3 T CB 0.254 69.112 68.868 -0.016 0.000 0.872 3 T HN 0.613 nan 8.240 nan 0.000 0.446 4 D N 1.120 121.509 120.400 -0.017 0.000 2.478 4 D HA 0.409 5.049 4.640 -0.000 0.000 0.240 4 D C -2.278 174.016 176.300 -0.010 0.000 1.364 4 D CA -1.971 52.020 54.000 -0.014 0.000 0.987 4 D CB 1.925 42.716 40.800 -0.015 0.000 1.328 4 D HN -0.155 nan 8.370 nan 0.000 0.584 5 P HA -0.141 nan 4.420 nan 0.000 0.212 5 P C 1.369 178.669 177.300 -0.000 0.000 1.178 5 P CA 0.719 63.818 63.100 -0.003 0.000 0.915 5 P CB 0.230 31.934 31.700 0.007 0.000 0.788 6 I N 0.327 120.915 120.570 0.030 0.000 2.064 6 I HA -0.347 3.823 4.170 -0.000 0.000 0.234 6 I C 2.454 178.556 176.117 -0.026 0.000 1.019 6 I CA 2.255 63.566 61.300 0.020 0.000 1.301 6 I CB -1.752 36.302 38.000 0.089 0.000 1.017 6 I HN -0.094 nan 8.210 nan 0.000 0.392 7 A N -0.244 122.563 122.820 -0.023 0.000 2.001 7 A HA -0.413 3.907 4.320 -0.000 0.000 0.224 7 A C 2.037 179.587 177.584 -0.056 0.000 1.203 7 A CA 2.769 54.779 52.037 -0.046 0.000 0.667 7 A CB -1.299 17.679 19.000 -0.037 0.000 0.823 7 A HN 0.620 nan 8.150 nan 0.000 0.473 8 D N -1.281 119.093 120.400 -0.043 0.000 2.077 8 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 8 D C 1.997 178.262 176.300 -0.058 0.000 0.986 8 D CA 1.770 55.743 54.000 -0.044 0.000 0.829 8 D CB -0.337 40.446 40.800 -0.029 0.000 0.983 8 D HN 0.427 nan 8.370 nan 0.000 0.453 9 M N -0.116 119.449 119.600 -0.059 0.000 2.103 9 M HA -0.246 4.234 4.480 -0.000 0.000 0.255 9 M C 1.935 178.174 176.300 -0.101 0.000 1.074 9 M CA 1.679 56.933 55.300 -0.076 0.000 1.090 9 M CB -0.218 32.329 32.600 -0.088 0.000 1.325 9 M HN 0.177 nan 8.290 nan 0.000 0.403 10 L N -1.250 119.904 121.223 -0.116 0.000 2.131 10 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 10 L C 2.202 178.984 176.870 -0.147 0.000 1.092 10 L CA 1.496 56.244 54.840 -0.153 0.000 0.759 10 L CB -1.454 40.504 42.059 -0.169 0.000 0.903 10 L HN 0.381 nan 8.230 nan 0.000 0.435 11 T N -0.671 113.814 114.554 -0.114 0.000 2.770 11 T HA -0.084 4.266 4.350 -0.000 0.000 0.258 11 T C 2.051 176.697 174.700 -0.090 0.000 1.039 11 T CA 0.844 62.883 62.100 -0.101 0.000 1.143 11 T CB -0.167 68.655 68.868 -0.076 0.000 0.866 11 T HN 0.243 nan 8.240 nan 0.000 0.428 12 R N 0.540 120.997 120.500 -0.073 0.000 2.117 12 R HA -0.072 4.268 4.340 -0.000 0.000 0.243 12 R C 2.313 178.570 176.300 -0.072 0.000 1.143 12 R CA 1.170 57.234 56.100 -0.060 0.000 0.968 12 R CB -0.475 29.799 30.300 -0.044 0.000 0.863 12 R HN 0.332 nan 8.270 nan 0.000 0.444 13 I N 0.255 120.769 120.570 -0.093 0.000 2.286 13 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 13 I C 2.450 178.490 176.117 -0.128 0.000 1.104 13 I CA 1.242 62.477 61.300 -0.108 0.000 1.397 13 I CB -0.927 36.992 38.000 -0.135 0.000 1.072 13 I HN 0.202 nan 8.210 nan 0.000 0.417 14 R N 1.047 121.462 120.500 -0.142 0.000 2.120 14 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 14 R C 1.838 178.066 176.300 -0.120 0.000 1.123 14 R CA 1.119 57.129 56.100 -0.150 0.000 0.975 14 R CB 0.013 30.218 30.300 -0.157 0.000 0.866 14 R HN 0.429 nan 8.270 nan 0.000 0.446 15 N N -0.063 118.579 118.700 -0.096 0.000 2.354 15 N HA -0.067 4.672 4.740 -0.000 0.000 0.179 15 N C 1.342 176.809 175.510 -0.072 0.000 1.021 15 N CA 1.042 54.044 53.050 -0.079 0.000 0.887 15 N CB 0.217 38.667 38.487 -0.062 0.000 0.974 15 N HN 0.244 nan 8.380 nan 0.000 0.437 16 A N 0.953 123.738 122.820 -0.058 0.000 1.887 16 A HA -0.055 4.265 4.320 -0.000 0.000 0.212 16 A C 2.281 179.864 177.584 -0.001 0.000 1.198 16 A CA 1.678 53.704 52.037 -0.019 0.000 0.628 16 A CB -1.135 17.872 19.000 0.011 0.000 0.847 16 A HN 0.384 nan 8.150 nan 0.000 0.449 17 T N -1.967 112.567 114.554 -0.034 0.000 2.848 17 T HA -0.216 4.134 4.350 -0.000 0.000 0.269 17 T C 1.764 176.352 174.700 -0.186 0.000 1.081 17 T CA 1.775 63.840 62.100 -0.059 0.000 1.125 17 T CB -0.316 68.419 68.868 -0.222 0.000 0.848 17 T HN 0.275 nan 8.240 nan 0.000 0.503 18 R N 0.881 121.240 120.500 -0.235 0.000 2.200 18 R HA 0.203 4.543 4.340 -0.000 0.000 0.208 18 R C 2.306 178.312 176.300 -0.490 0.000 1.033 18 R CA 0.813 56.697 56.100 -0.358 0.000 1.000 18 R CB -0.334 29.850 30.300 -0.193 0.000 0.906 18 R HN 0.616 nan 8.270 nan 0.000 0.462 19 V N -3.985 115.747 119.914 -0.302 0.000 3.483 19 V HA 0.240 4.360 4.120 -0.000 0.000 0.301 19 V C -0.589 175.468 176.094 -0.063 0.000 1.389 19 V CA -0.745 61.449 62.300 -0.177 0.000 1.101 19 V CB -0.920 30.868 31.823 -0.058 0.000 0.971 19 V HN 0.284 nan 8.190 nan 0.000 0.434 20 Y N -0.299 120.077 120.300 0.126 0.000 2.987 20 Y HA -0.201 4.349 4.550 -0.000 0.000 0.177 20 Y C 0.620 176.453 175.900 -0.112 0.000 1.560 20 Y CA 1.004 59.122 58.100 0.030 0.000 0.893 20 Y CB -1.706 36.683 38.460 -0.119 0.000 1.372 20 Y HN 0.585 nan 8.280 nan 0.000 0.397 21 K N 1.468 121.953 120.400 0.142 0.000 2.240 21 K HA 0.230 4.550 4.320 -0.000 0.000 0.271 21 K C 1.218 177.893 176.600 0.125 0.000 1.018 21 K CA -0.217 56.119 56.287 0.082 0.000 0.874 21 K CB 0.883 33.425 32.500 0.069 0.000 1.098 21 K HN 0.499 nan 8.250 nan 0.000 0.458 22 E N 2.359 122.585 120.200 0.043 0.000 2.068 22 E HA -0.236 4.114 4.350 -0.000 0.000 0.207 22 E C 0.047 176.761 176.600 0.189 0.000 1.032 22 E CA 1.528 57.994 56.400 0.111 0.000 0.839 22 E CB 0.104 29.863 29.700 0.099 0.000 0.758 22 E HN 0.451 nan 8.360 nan 0.000 0.457 23 S N -1.969 113.786 115.700 0.091 0.000 2.715 23 S HA 0.544 5.014 4.470 -0.000 0.000 0.307 23 S C -0.956 173.617 174.600 -0.044 0.000 1.119 23 S CA -0.148 58.029 58.200 -0.038 0.000 0.937 23 S CB 2.147 65.223 63.200 -0.206 0.000 1.150 23 S HN 0.238 nan 8.310 nan 0.000 0.521 24 T N 1.109 115.601 114.554 -0.105 0.000 2.977 24 T HA 0.468 4.818 4.350 -0.000 0.000 0.345 24 T C -2.018 172.629 174.700 -0.088 0.000 1.562 24 T CA -0.569 61.489 62.100 -0.071 0.000 1.090 24 T CB 1.062 69.907 68.868 -0.040 0.000 1.383 24 T HN 0.648 nan 8.240 nan 0.000 0.484 25 D N 0.860 121.226 120.400 -0.057 0.000 2.567 25 D HA 0.824 5.464 4.640 -0.000 0.000 0.275 25 D C -0.477 175.859 176.300 0.060 0.000 1.195 25 D CA -0.226 53.770 54.000 -0.006 0.000 1.087 25 D CB 1.375 42.159 40.800 -0.026 0.000 1.165 25 D HN 0.546 nan 8.370 nan 0.000 0.609 26 V N -0.707 119.320 119.914 0.189 0.000 2.848 26 V HA 0.253 4.373 4.120 -0.000 0.000 0.252 26 V C -2.991 173.157 176.094 0.089 0.000 1.760 26 V CA -1.423 60.966 62.300 0.148 0.000 0.901 26 V CB 1.960 33.790 31.823 0.010 0.000 1.324 26 V HN 0.291 nan 8.190 nan 0.000 0.464 27 P HA 0.369 nan 4.420 nan 0.000 0.266 27 P C -0.338 176.831 177.300 -0.218 0.000 1.195 27 P CA 0.744 63.584 63.100 -0.434 0.000 0.768 27 P CB 0.649 32.139 31.700 -0.351 0.000 0.838 28 A N 2.601 125.291 122.820 -0.216 0.000 2.296 28 A HA 0.615 4.935 4.320 -0.000 0.000 0.264 28 A C 0.142 177.676 177.584 -0.084 0.000 1.097 28 A CA 0.172 52.141 52.037 -0.113 0.000 0.811 28 A CB 0.208 19.166 19.000 -0.069 0.000 1.072 28 A HN 0.473 nan 8.150 nan 0.000 0.495 29 S N -0.989 114.681 115.700 -0.049 0.000 2.605 29 S HA 0.184 4.654 4.470 -0.000 0.000 0.324 29 S C 0.517 175.127 174.600 0.017 0.000 0.978 29 S CA -0.268 57.930 58.200 -0.003 0.000 0.864 29 S CB 0.514 63.729 63.200 0.024 0.000 1.095 29 S HN 0.880 nan 8.310 nan 0.000 0.460 30 R N 2.259 122.783 120.500 0.040 0.000 2.153 30 R HA -0.169 4.171 4.340 -0.000 0.000 0.252 30 R C 1.697 178.041 176.300 0.073 0.000 1.158 30 R CA 2.488 58.619 56.100 0.051 0.000 0.975 30 R CB -0.386 29.953 30.300 0.065 0.000 0.871 30 R HN 0.695 nan 8.270 nan 0.000 0.450 31 F N 1.170 121.096 119.950 -0.039 0.000 2.163 31 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 31 F C 1.833 177.595 175.800 -0.063 0.000 1.094 31 F CA 1.445 59.421 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 -0.111 nan 8.300 nan 0.000 0.483 32 K N 0.306 120.657 120.400 -0.081 0.000 2.026 32 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 32 K C 1.976 178.398 176.600 -0.297 0.000 1.048 32 K CA 2.041 58.206 56.287 -0.204 0.000 0.929 32 K CB -0.323 32.109 32.500 -0.113 0.000 0.713 32 K HN 0.391 nan 8.250 nan 0.000 0.439 33 E N 0.755 120.795 120.200 -0.267 0.000 2.058 33 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 33 E C 1.992 178.427 176.600 -0.275 0.000 0.997 33 E CA 0.889 57.058 56.400 -0.386 0.000 0.801 33 E CB -0.037 29.522 29.700 -0.235 0.000 0.746 33 E HN 0.230 nan 8.360 nan 0.000 0.450 34 E N 0.778 120.863 120.200 -0.192 0.000 2.108 34 E HA -0.240 4.110 4.350 -0.000 0.000 0.203 34 E C 2.187 178.666 176.600 -0.201 0.000 1.022 34 E CA 1.092 57.398 56.400 -0.156 0.000 0.823 34 E CB -0.293 29.300 29.700 -0.179 0.000 0.744 34 E HN 0.302 nan 8.360 nan 0.000 0.456 35 I N 0.858 121.228 120.570 -0.334 0.000 2.076 35 I HA -0.267 3.903 4.170 -0.000 0.000 0.237 35 I C 2.791 178.801 176.117 -0.178 0.000 1.059 35 I CA 1.059 62.187 61.300 -0.288 0.000 1.317 35 I CB -1.585 36.200 38.000 -0.359 0.000 1.037 35 I HN 0.097 nan 8.210 nan 0.000 0.398 36 L N 0.275 121.365 121.223 -0.221 0.000 2.021 36 L HA -0.246 4.093 4.340 -0.000 0.000 0.215 36 L C 2.785 179.651 176.870 -0.006 0.000 1.074 36 L CA 1.557 56.296 54.840 -0.168 0.000 0.760 36 L CB -0.696 41.122 42.059 -0.402 0.000 0.889 36 L HN 0.270 nan 8.230 nan 0.000 0.433 37 R N 0.282 120.790 120.500 0.014 0.000 2.316 37 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 37 R C 1.798 178.165 176.300 0.112 0.000 1.137 37 R CA 1.132 57.344 56.100 0.187 0.000 1.012 37 R CB -0.128 30.272 30.300 0.166 0.000 0.859 37 R HN 0.479 nan 8.270 nan 0.000 0.474 38 I N -0.467 120.139 120.570 0.061 0.000 4.035 38 I HA -0.109 4.061 4.170 -0.000 0.000 0.321 38 I C 1.397 177.593 176.117 0.131 0.000 1.289 38 I CA -0.151 61.193 61.300 0.072 0.000 1.236 38 I CB 0.233 38.252 38.000 0.031 0.000 1.076 38 I HN 0.078 nan 8.210 nan 0.000 0.418 39 L N 0.818 122.117 121.223 0.127 0.000 2.240 39 L HA -0.005 4.335 4.340 -0.000 0.000 0.211 39 L C 2.654 179.669 176.870 0.242 0.000 1.106 39 L CA 1.584 56.560 54.840 0.226 0.000 0.793 39 L CB -1.361 40.760 42.059 0.103 0.000 0.927 39 L HN 0.200 nan 8.230 nan 0.000 0.446 40 A N -0.202 122.722 122.820 0.174 0.000 1.850 40 A HA -0.136 4.184 4.320 -0.000 0.000 0.212 40 A C 2.273 179.911 177.584 0.091 0.000 1.208 40 A CA 0.499 52.621 52.037 0.142 0.000 0.609 40 A CB -0.494 18.605 19.000 0.165 0.000 0.860 40 A HN 0.254 nan 8.150 nan 0.000 0.448 41 R N -0.383 120.172 120.500 0.091 0.000 2.421 41 R HA -0.091 4.249 4.340 -0.000 0.000 0.208 41 R C 0.180 176.506 176.300 0.043 0.000 1.103 41 R CA 1.071 57.206 56.100 0.059 0.000 1.065 41 R CB 0.002 30.340 30.300 0.063 0.000 0.839 41 R HN 0.404 nan 8.270 nan 0.000 0.480 42 E N -1.345 118.881 120.200 0.044 0.000 2.639 42 E HA 0.095 4.445 4.350 -0.000 0.000 0.225 42 E C 0.341 176.826 176.600 -0.191 0.000 0.921 42 E CA 0.637 57.018 56.400 -0.031 0.000 1.184 42 E CB 1.298 31.054 29.700 0.094 0.000 1.160 42 E HN 0.408 nan 8.360 nan 0.000 0.547 43 G N 1.777 110.526 108.800 -0.085 0.000 2.289 43 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.280 43 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.280 43 G C 0.309 175.100 174.900 -0.182 0.000 1.089 43 G CA 0.413 45.446 45.100 -0.111 0.000 0.939 43 G HN 0.212 nan 8.290 nan 0.000 0.499 44 F N -0.247 119.717 119.950 0.024 0.000 2.717 44 F HA 0.410 4.937 4.527 -0.000 0.000 0.295 44 F C 1.629 177.418 175.800 -0.019 0.000 1.117 44 F CA 0.605 58.604 58.000 -0.001 0.000 1.361 44 F CB 0.371 39.362 39.000 -0.014 0.000 1.112 44 F HN 0.471 nan 8.300 nan 0.000 0.594 45 I N -4.097 116.583 120.570 0.184 0.000 2.994 45 I HA 0.370 4.539 4.170 -0.000 0.000 0.306 45 I C 0.473 176.674 176.117 0.139 0.000 1.195 45 I CA -0.967 60.419 61.300 0.143 0.000 1.001 45 I CB 2.199 40.286 38.000 0.146 0.000 1.244 45 I HN -0.300 nan 8.210 nan 0.000 0.437 46 K N 1.971 122.467 120.400 0.160 0.000 2.288 46 K HA 0.340 4.660 4.320 -0.000 0.000 0.201 46 K C 0.707 177.385 176.600 0.129 0.000 1.048 46 K CA 0.883 57.248 56.287 0.129 0.000 0.956 46 K CB -0.023 32.556 32.500 0.132 0.000 0.746 46 K HN 0.971 nan 8.250 nan 0.000 0.461 47 G N -0.228 108.693 108.800 0.201 0.000 2.369 47 G HA2 0.130 4.089 3.960 -0.000 0.000 0.293 47 G HA3 0.130 4.089 3.960 -0.000 0.000 0.293 47 G C -1.983 173.125 174.900 0.346 0.000 1.301 47 G CA -0.714 44.508 45.100 0.204 0.000 0.913 47 G HN 0.143 nan 8.290 nan 0.000 0.540 48 Y N -0.898 119.513 120.300 0.185 0.000 2.715 48 Y HA 0.890 5.439 4.550 -0.000 0.000 0.331 48 Y C -0.738 175.268 175.900 0.176 0.000 1.197 48 Y CA -0.625 57.574 58.100 0.165 0.000 1.079 48 Y CB 1.756 40.254 38.460 0.064 0.000 1.298 48 Y HN 1.156 nan 8.280 nan 0.000 0.477 49 E N -0.010 120.402 120.200 0.353 0.000 2.481 49 E HA 0.345 4.695 4.350 -0.000 0.000 0.301 49 E C -1.895 174.867 176.600 0.271 0.000 0.948 49 E CA -1.061 55.449 56.400 0.183 0.000 0.804 49 E CB 1.154 30.946 29.700 0.153 0.000 1.265 49 E HN 0.704 nan 8.360 nan 0.000 0.406 50 R N 2.143 122.790 120.500 0.246 0.000 2.507 50 R HA 0.159 4.499 4.340 -0.000 0.000 0.341 50 R C 0.740 177.123 176.300 0.139 0.000 0.960 50 R CA 0.402 56.615 56.100 0.189 0.000 1.032 50 R CB -0.183 30.207 30.300 0.150 0.000 0.933 50 R HN 0.522 nan 8.270 nan 0.000 0.418 51 V N -0.742 119.254 119.914 0.138 0.000 3.547 51 V HA 0.634 4.754 4.120 -0.000 0.000 0.289 51 V C -0.233 175.936 176.094 0.126 0.000 1.226 51 V CA -0.562 61.807 62.300 0.116 0.000 0.966 51 V CB 1.955 33.837 31.823 0.097 0.000 1.255 51 V HN 0.616 nan 8.190 nan 0.000 0.466 52 D N -2.310 118.159 120.400 0.115 0.000 2.717 52 D HA 0.657 5.297 4.640 -0.000 0.000 0.223 52 D C -1.796 174.565 176.300 0.102 0.000 1.240 52 D CA -0.191 53.893 54.000 0.139 0.000 0.801 52 D CB 2.354 43.212 40.800 0.097 0.000 1.556 52 D HN 0.616 nan 8.370 nan 0.000 0.462 53 V N 3.547 123.546 119.914 0.143 0.000 2.595 53 V HA 0.319 4.439 4.120 -0.000 0.000 0.269 53 V C -0.945 175.204 176.094 0.091 0.000 0.982 53 V CA -0.749 61.573 62.300 0.036 0.000 0.873 53 V CB 1.491 33.206 31.823 -0.180 0.000 1.051 53 V HN 0.845 nan 8.190 nan 0.000 0.466 54 D N 3.420 123.857 120.400 0.063 0.000 2.809 54 D HA -0.175 4.465 4.640 -0.000 0.000 0.234 54 D C 1.293 177.637 176.300 0.074 0.000 1.111 54 D CA 1.410 55.446 54.000 0.060 0.000 0.726 54 D CB -1.135 39.697 40.800 0.054 0.000 1.089 54 D HN 1.330 nan 8.370 nan 0.000 0.436 55 G N 0.073 108.917 108.800 0.072 0.000 2.435 55 G HA2 -0.402 3.557 3.960 -0.000 0.000 0.245 55 G HA3 -0.402 3.557 3.960 -0.000 0.000 0.245 55 G C 0.336 175.279 174.900 0.072 0.000 1.073 55 G CA 0.791 45.927 45.100 0.060 0.000 0.638 55 G HN 0.473 nan 8.290 nan 0.000 0.521 56 K N 2.880 123.349 120.400 0.116 0.000 2.363 56 K HA 0.364 4.684 4.320 -0.000 0.000 0.289 56 K C -2.424 174.260 176.600 0.139 0.000 1.063 56 K CA -0.946 55.406 56.287 0.109 0.000 0.967 56 K CB 1.035 33.684 32.500 0.248 0.000 0.987 56 K HN 0.266 nan 8.250 nan 0.000 0.473 57 P HA 0.015 nan 4.420 nan 0.000 0.280 57 P C -1.184 176.027 177.300 -0.148 0.000 1.300 57 P CA 0.152 63.251 63.100 -0.002 0.000 0.785 57 P CB 0.346 32.032 31.700 -0.022 0.000 0.874 58 Y N 2.307 122.611 120.300 0.007 0.000 2.699 58 Y HA 0.564 5.114 4.550 -0.000 0.000 0.326 58 Y C 0.688 176.589 175.900 0.002 0.000 1.141 58 Y CA -1.062 57.035 58.100 -0.005 0.000 1.246 58 Y CB 1.090 39.542 38.460 -0.013 0.000 1.426 58 Y HN 0.116 nan 8.280 nan 0.000 0.559 59 L N 1.512 122.833 121.223 0.163 0.000 2.404 59 L HA 0.506 4.846 4.340 -0.000 0.000 0.272 59 L C -0.804 176.095 176.870 0.048 0.000 0.980 59 L CA -0.803 54.090 54.840 0.089 0.000 0.836 59 L CB 1.879 43.925 42.059 -0.021 0.000 1.238 59 L HN 0.383 nan 8.230 nan 0.000 0.408 60 R N 1.825 122.345 120.500 0.032 0.000 2.298 60 R HA 0.449 4.789 4.340 -0.000 0.000 0.310 60 R C -0.913 175.265 176.300 -0.204 0.000 1.068 60 R CA -0.095 55.907 56.100 -0.164 0.000 0.957 60 R CB 1.011 31.149 30.300 -0.269 0.000 1.003 60 R HN 0.361 nan 8.270 nan 0.000 0.454 61 V N 6.674 126.431 119.914 -0.262 0.000 2.304 61 V HA 0.225 4.345 4.120 -0.000 0.000 0.278 61 V C -0.987 175.006 176.094 -0.168 0.000 1.018 61 V CA -0.762 61.463 62.300 -0.124 0.000 0.814 61 V CB 0.663 32.457 31.823 -0.048 0.000 1.021 61 V HN 0.660 nan 8.190 nan 0.000 0.440 62 Y N 4.999 125.369 120.300 0.116 0.000 2.613 62 Y HA 0.324 4.874 4.550 -0.000 0.000 0.354 62 Y C 0.460 176.446 175.900 0.142 0.000 1.063 62 Y CA -0.874 57.298 58.100 0.120 0.000 1.384 62 Y CB 0.145 38.661 38.460 0.095 0.000 1.199 62 Y HN 0.350 nan 8.280 nan 0.000 0.517 63 L N 3.507 124.896 121.223 0.277 0.000 2.461 63 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 63 L C 0.319 177.389 176.870 0.334 0.000 1.197 63 L CA -0.304 54.662 54.840 0.211 0.000 0.836 63 L CB 0.361 42.472 42.059 0.087 0.000 1.105 63 L HN 0.551 nan 8.230 nan 0.000 0.477 64 K N 1.887 122.355 120.400 0.115 0.000 2.159 64 K HA 0.471 4.791 4.320 -0.000 0.000 0.266 64 K C -1.261 175.380 176.600 0.069 0.000 0.975 64 K CA -0.404 56.002 56.287 0.199 0.000 0.865 64 K CB 1.017 33.585 32.500 0.114 0.000 1.087 64 K HN 0.320 nan 8.250 nan 0.000 0.446 65 Y N 0.283 120.626 120.300 0.071 0.000 2.914 65 Y HA 0.525 5.075 4.550 -0.000 0.000 0.315 65 Y C 0.840 176.756 175.900 0.027 0.000 1.345 65 Y CA -0.919 57.219 58.100 0.064 0.000 1.121 65 Y CB 0.656 39.166 38.460 0.082 0.000 1.363 65 Y HN 0.691 nan 8.280 nan 0.000 0.566 66 G N 0.346 109.266 108.800 0.201 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 -2.749 172.179 174.900 0.046 0.000 1.188 66 G CA -1.684 43.473 45.100 0.095 0.000 0.944 66 G HN 0.317 nan 8.290 nan 0.000 0.495 67 P HA 0.208 nan 4.420 nan 0.000 0.275 67 P C 0.142 177.425 177.300 -0.029 0.000 1.227 67 P CA -0.552 62.547 63.100 -0.003 0.000 0.781 67 P CB 1.347 33.051 31.700 0.008 0.000 0.906 68 R N 2.293 122.760 120.500 -0.054 0.000 2.829 68 R HA -0.006 4.334 4.340 -0.000 0.000 0.267 68 R C 0.350 176.628 176.300 -0.038 0.000 0.985 68 R CA 0.768 56.827 56.100 -0.069 0.000 1.128 68 R CB 0.335 30.596 30.300 -0.065 0.000 1.010 68 R HN 0.538 nan 8.270 nan 0.000 0.449 69 R N 0.791 121.270 120.500 -0.035 0.000 2.888 69 R HA 0.290 4.630 4.340 -0.000 0.000 0.264 69 R C -0.877 175.418 176.300 -0.009 0.000 1.045 69 R CA -1.083 55.009 56.100 -0.012 0.000 0.962 69 R CB 1.464 31.765 30.300 0.000 0.000 1.210 69 R HN 0.501 nan 8.270 nan 0.000 0.479 70 Q N 0.294 120.094 119.800 -0.000 0.000 2.205 70 Q HA 0.558 4.898 4.340 -0.000 0.000 0.249 70 Q C 0.340 176.344 176.000 0.006 0.000 0.948 70 Q CA 0.043 55.847 55.803 0.001 0.000 0.895 70 Q CB 1.953 30.692 28.738 0.002 0.000 1.249 70 Q HN 0.865 nan 8.270 nan 0.000 0.458 71 G N 1.562 110.365 108.800 0.006 0.000 2.549 71 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.404 71 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.404 71 G C -2.738 172.168 174.900 0.011 0.000 1.292 71 G CA -1.140 43.966 45.100 0.009 0.000 0.935 71 G HN 0.471 nan 8.290 nan 0.000 0.512 72 P HA 0.404 nan 4.420 nan 0.000 0.270 72 P C -0.032 177.281 177.300 0.021 0.000 1.223 72 P CA 0.814 63.924 63.100 0.016 0.000 0.785 72 P CB 0.401 32.112 31.700 0.018 0.000 0.923 73 D N 1.358 121.772 120.400 0.024 0.000 3.003 73 D HA -0.127 4.513 4.640 -0.000 0.000 0.223 73 D C -1.306 175.008 176.300 0.024 0.000 1.204 73 D CA 0.068 54.088 54.000 0.032 0.000 0.828 73 D CB -0.356 40.472 40.800 0.047 0.000 0.918 73 D HN 0.278 nan 8.370 nan 0.000 0.401 74 P HA -0.116 nan 4.420 nan 0.000 0.259 74 P C 0.248 177.522 177.300 -0.044 0.000 1.307 74 P CA 0.184 63.276 63.100 -0.014 0.000 0.768 74 P CB 0.020 31.707 31.700 -0.021 0.000 1.199 75 R N 2.100 122.585 120.500 -0.025 0.000 2.538 75 R HA 0.107 4.447 4.340 -0.000 0.000 0.282 75 R C -1.741 174.490 176.300 -0.116 0.000 1.009 75 R CA -1.161 54.885 56.100 -0.091 0.000 1.063 75 R CB -0.230 30.135 30.300 0.108 0.000 0.945 75 R HN 0.247 nan 8.270 nan 0.000 0.414 76 P HA -0.045 nan 4.420 nan 0.000 0.272 76 P C -0.511 176.789 177.300 -0.001 0.000 1.230 76 P CA -0.056 62.953 63.100 -0.152 0.000 0.788 76 P CB 0.708 32.271 31.700 -0.228 0.000 0.949 77 E N 0.973 121.207 120.200 0.058 0.000 2.405 77 E HA 0.069 4.419 4.350 -0.000 0.000 0.253 77 E C -0.262 176.387 176.600 0.083 0.000 1.257 77 E CA -0.338 56.124 56.400 0.104 0.000 0.960 77 E CB 0.519 30.296 29.700 0.128 0.000 1.077 77 E HN 0.391 nan 8.360 nan 0.000 0.512 78 Q N -0.076 119.681 119.800 -0.071 0.000 2.445 78 Q HA 0.270 4.610 4.340 -0.000 0.000 0.281 78 Q C 0.583 176.391 176.000 -0.320 0.000 1.101 78 Q CA -0.800 54.918 55.803 -0.140 0.000 0.833 78 Q CB 2.141 30.800 28.738 -0.131 0.000 1.416 78 Q HN 0.410 nan 8.270 nan 0.000 0.451 79 V N 0.391 120.209 119.914 -0.160 0.000 2.788 79 V HA 0.024 4.144 4.120 -0.000 0.000 0.251 79 V C 0.630 176.795 176.094 0.119 0.000 1.068 79 V CA 1.136 63.440 62.300 0.007 0.000 1.090 79 V CB 0.139 31.994 31.823 0.053 0.000 0.710 79 V HN 0.559 nan 8.190 nan 0.000 0.467 80 I N 0.134 120.654 120.570 -0.083 0.000 2.460 80 I HA 0.287 4.457 4.170 -0.000 0.000 0.277 80 I C 0.710 176.731 176.117 -0.159 0.000 1.057 80 I CA -0.341 60.906 61.300 -0.089 0.000 1.179 80 I CB 0.941 38.817 38.000 -0.207 0.000 1.329 80 I HN 0.226 nan 8.210 nan 0.000 0.478 81 H N 2.075 121.131 119.070 -0.023 0.000 2.529 81 H HA 0.049 4.605 4.556 -0.000 0.000 0.277 81 H C 0.122 175.307 175.328 -0.237 0.000 0.999 81 H CA 0.763 56.799 56.048 -0.021 0.000 1.256 81 H CB -0.032 29.852 29.762 0.203 0.000 1.402 81 H HN 0.569 nan 8.280 nan 0.000 0.566 82 H N -0.856 117.888 119.070 -0.543 0.000 3.129 82 H HA 0.368 4.924 4.556 -0.000 0.000 0.342 82 H C -2.037 172.857 175.328 -0.724 0.000 1.092 82 H CA -1.242 54.311 56.048 -0.824 0.000 1.310 82 H CB 0.911 29.633 29.762 -1.734 0.000 1.932 82 H HN 0.062 nan 8.280 nan 0.000 0.507 83 I N 4.764 124.749 120.570 -0.974 0.000 2.560 83 I HA 0.414 4.584 4.170 -0.000 0.000 0.278 83 I C -1.591 174.106 176.117 -0.700 0.000 1.089 83 I CA -0.136 60.707 61.300 -0.762 0.000 1.086 83 I CB 0.556 38.266 38.000 -0.484 0.000 1.202 83 I HN 0.652 nan 8.210 nan 0.000 0.471 84 R N 4.739 124.791 120.500 -0.746 0.000 2.494 84 R HA 0.645 4.985 4.340 -0.000 0.000 0.305 84 R C -0.561 175.613 176.300 -0.210 0.000 0.959 84 R CA -1.002 54.860 56.100 -0.397 0.000 0.864 84 R CB 1.274 31.421 30.300 -0.256 0.000 1.159 84 R HN 0.612 nan 8.270 nan 0.000 0.446 85 R N 4.732 125.146 120.500 -0.143 0.000 2.389 85 R HA 0.112 4.452 4.340 -0.000 0.000 0.295 85 R C 0.345 176.612 176.300 -0.055 0.000 1.075 85 R CA 0.115 56.160 56.100 -0.092 0.000 1.005 85 R CB 0.380 30.633 30.300 -0.077 0.000 0.987 85 R HN 0.618 nan 8.270 nan 0.000 0.452 86 I N 1.640 122.184 120.570 -0.042 0.000 3.700 86 I HA 0.058 4.228 4.170 -0.000 0.000 0.232 86 I C 0.469 176.560 176.117 -0.044 0.000 1.033 86 I CA 0.468 61.751 61.300 -0.028 0.000 1.525 86 I CB -1.204 36.787 38.000 -0.015 0.000 1.411 86 I HN 0.650 nan 8.210 nan 0.000 0.458 87 S N 3.278 118.943 115.700 -0.059 0.000 2.589 87 S HA -0.010 4.460 4.470 -0.000 0.000 0.306 87 S C 0.125 174.681 174.600 -0.074 0.000 1.221 87 S CA -0.003 58.139 58.200 -0.097 0.000 1.159 87 S CB -0.692 62.427 63.200 -0.134 0.000 0.990 87 S HN 0.154 nan 8.310 nan 0.000 0.514 88 K N 5.690 126.048 120.400 -0.070 0.000 2.106 88 K HA 0.373 4.693 4.320 -0.000 0.000 0.246 88 K C -1.578 174.989 176.600 -0.055 0.000 0.987 88 K CA -2.332 53.924 56.287 -0.052 0.000 0.904 88 K CB 0.592 33.067 32.500 -0.041 0.000 1.071 88 K HN 0.292 nan 8.250 nan 0.000 0.453 89 P HA -0.128 nan 4.420 nan 0.000 0.225 89 P C 0.755 178.036 177.300 -0.032 0.000 1.148 89 P CA 1.179 64.258 63.100 -0.036 0.000 0.779 89 P CB 0.191 31.874 31.700 -0.028 0.000 0.780 90 G N -0.971 107.810 108.800 -0.032 0.000 2.887 90 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.211 90 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.211 90 G C 0.894 175.776 174.900 -0.031 0.000 1.152 90 G CA -0.169 44.915 45.100 -0.026 0.000 0.769 90 G HN 0.202 nan 8.290 nan 0.000 0.541 91 R N 0.747 121.220 120.500 -0.046 0.000 2.797 91 R HA 0.214 4.553 4.340 -0.000 0.000 0.274 91 R C -0.588 175.650 176.300 -0.104 0.000 1.652 91 R CA -0.732 55.334 56.100 -0.057 0.000 1.175 91 R CB 0.514 30.786 30.300 -0.046 0.000 1.283 91 R HN -0.020 nan 8.270 nan 0.000 0.513 92 R N 1.684 122.106 120.500 -0.131 0.000 2.537 92 R HA 0.198 4.538 4.340 -0.000 0.000 0.280 92 R C -0.284 175.771 176.300 -0.408 0.000 1.058 92 R CA -0.276 55.654 56.100 -0.283 0.000 1.057 92 R CB 0.811 30.966 30.300 -0.242 0.000 0.973 92 R HN 0.158 nan 8.270 nan 0.000 0.438 93 V N 4.940 124.519 119.914 -0.558 0.000 2.448 93 V HA 0.403 4.523 4.120 -0.000 0.000 0.295 93 V C -0.930 174.800 176.094 -0.607 0.000 1.025 93 V CA -0.681 61.363 62.300 -0.427 0.000 0.859 93 V CB 1.072 32.776 31.823 -0.198 0.000 0.988 93 V HN 0.545 nan 8.190 nan 0.000 0.431 94 Y N 3.118 123.426 120.300 0.013 0.000 2.576 94 Y HA 0.834 5.384 4.550 -0.000 0.000 0.346 94 Y C -0.081 175.828 175.900 0.016 0.000 1.018 94 Y CA -1.266 56.842 58.100 0.014 0.000 1.050 94 Y CB 2.427 40.893 38.460 0.009 0.000 1.280 94 Y HN 0.496 nan 8.280 nan 0.000 0.474 95 V N -1.145 118.885 119.914 0.193 0.000 2.891 95 V HA 0.911 5.031 4.120 -0.000 0.000 0.304 95 V C -0.231 175.913 176.094 0.084 0.000 1.171 95 V CA -1.042 61.323 62.300 0.108 0.000 0.943 95 V CB 1.347 33.216 31.823 0.076 0.000 1.037 95 V HN 1.010 nan 8.190 nan 0.000 0.427 96 G N 1.213 110.049 108.800 0.061 0.000 2.432 96 G HA2 0.421 4.380 3.960 -0.000 0.000 0.257 96 G HA3 0.421 4.380 3.960 -0.000 0.000 0.257 96 G C 0.838 175.761 174.900 0.040 0.000 1.238 96 G CA 0.197 45.323 45.100 0.043 0.000 0.838 96 G HN 1.545 nan 8.290 nan 0.000 0.547 97 V N 2.247 122.182 119.914 0.034 0.000 2.439 97 V HA -0.198 3.922 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 2.703 65.023 62.300 0.032 0.000 1.076 97 V CB -0.427 31.412 31.823 0.027 0.000 0.664 97 V HN 0.903 nan 8.190 nan 0.000 0.461 98 K N 0.354 120.769 120.400 0.025 0.000 2.643 98 K HA -0.003 4.316 4.320 -0.000 0.000 0.193 98 K C -0.036 176.578 176.600 0.023 0.000 1.027 98 K CA 0.858 57.158 56.287 0.021 0.000 1.033 98 K CB -0.243 32.268 32.500 0.018 0.000 0.827 98 K HN 0.658 nan 8.250 nan 0.000 0.500 99 E N 1.377 121.594 120.200 0.028 0.000 2.542 99 E HA 0.360 4.710 4.350 -0.000 0.000 0.298 99 E C -1.366 175.254 176.600 0.035 0.000 0.980 99 E CA -0.228 56.189 56.400 0.029 0.000 0.792 99 E CB 1.241 30.959 29.700 0.030 0.000 1.463 99 E HN 0.159 nan 8.360 nan 0.000 0.389 100 I N 2.207 122.797 120.570 0.033 0.000 2.548 100 I HA 0.298 4.467 4.170 -0.000 0.000 0.287 100 I C -2.426 173.713 176.117 0.037 0.000 1.103 100 I CA -2.451 58.872 61.300 0.038 0.000 1.049 100 I CB 2.072 40.096 38.000 0.041 0.000 1.232 100 I HN 0.183 nan 8.210 nan 0.000 0.429 101 P HA -0.102 nan 4.420 nan 0.000 0.260 101 P C -0.538 176.788 177.300 0.043 0.000 1.147 101 P CA 0.114 63.240 63.100 0.044 0.000 0.758 101 P CB 0.301 32.035 31.700 0.057 0.000 0.744 102 R N 2.904 123.422 120.500 0.030 0.000 4.138 102 R HA 0.161 4.501 4.340 -0.000 0.000 0.206 102 R C -0.533 175.776 176.300 0.015 0.000 1.667 102 R CA -0.428 55.684 56.100 0.019 0.000 1.481 102 R CB -0.847 29.455 30.300 0.003 0.000 1.388 102 R HN 0.228 nan 8.270 nan 0.000 0.776 103 V N 2.278 122.220 119.914 0.047 0.000 2.583 103 V HA -0.135 3.985 4.120 -0.000 0.000 0.302 103 V C 1.275 177.359 176.094 -0.017 0.000 1.033 103 V CA 0.146 62.487 62.300 0.069 0.000 1.194 103 V CB -0.122 31.797 31.823 0.161 0.000 0.879 103 V HN 0.698 nan 8.190 nan 0.000 0.482 104 R N 3.009 123.411 120.500 -0.163 0.000 3.722 104 R HA -0.248 4.092 4.340 -0.000 0.000 0.284 104 R C 0.730 176.911 176.300 -0.198 0.000 1.165 104 R CA 1.129 57.015 56.100 -0.358 0.000 0.779 104 R CB -1.767 28.207 30.300 -0.544 0.000 1.179 104 R HN 0.970 nan 8.270 nan 0.000 0.491 105 R N -1.954 118.478 120.500 -0.115 0.000 3.144 105 R HA -0.179 4.161 4.340 -0.000 0.000 0.255 105 R C 1.095 177.367 176.300 -0.046 0.000 0.949 105 R CA 1.753 57.808 56.100 -0.074 0.000 0.649 105 R CB -1.603 28.643 30.300 -0.091 0.000 1.229 105 R HN 1.119 nan 8.270 nan 0.000 0.440 106 G N -0.038 108.752 108.800 -0.016 0.000 2.550 106 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.233 106 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.233 106 G C 1.046 175.962 174.900 0.027 0.000 1.170 106 G CA 0.312 45.417 45.100 0.008 0.000 0.693 106 G HN 0.415 nan 8.290 nan 0.000 0.512 107 L N 1.609 122.835 121.223 0.006 0.000 2.129 107 L HA 0.131 4.471 4.340 -0.000 0.000 0.212 107 L C 2.274 179.223 176.870 0.131 0.000 1.087 107 L CA 1.264 56.126 54.840 0.037 0.000 0.757 107 L CB -0.968 41.084 42.059 -0.011 0.000 0.896 107 L HN 0.566 nan 8.230 nan 0.000 0.434 108 G N -0.763 108.124 108.800 0.146 0.000 2.557 108 G HA2 0.496 4.456 3.960 -0.000 0.000 0.292 108 G HA3 0.496 4.456 3.960 -0.000 0.000 0.292 108 G C -0.911 174.154 174.900 0.274 0.000 1.237 108 G CA -0.444 44.844 45.100 0.314 0.000 0.978 108 G HN 0.027 nan 8.290 nan 0.000 0.498 109 I N -0.883 119.875 120.570 0.315 0.000 2.689 109 I HA 0.697 4.867 4.170 -0.000 0.000 0.299 109 I C -0.653 175.553 176.117 0.148 0.000 1.059 109 I CA -1.288 60.146 61.300 0.223 0.000 1.055 109 I CB 2.195 40.365 38.000 0.283 0.000 1.243 109 I HN 0.591 nan 8.210 nan 0.000 0.425 110 A N 8.270 131.153 122.820 0.106 0.000 2.410 110 A HA 0.627 4.947 4.320 -0.000 0.000 0.289 110 A C -0.864 176.750 177.584 0.050 0.000 1.200 110 A CA -0.513 51.567 52.037 0.072 0.000 0.751 110 A CB 0.493 19.538 19.000 0.076 0.000 1.161 110 A HN 0.613 nan 8.150 nan 0.000 0.459 111 I N 2.627 123.210 120.570 0.022 0.000 2.532 111 I HA 0.588 4.758 4.170 -0.000 0.000 0.292 111 I C -0.384 175.748 176.117 0.024 0.000 1.014 111 I CA -0.655 60.651 61.300 0.010 0.000 1.340 111 I CB 1.314 39.294 38.000 -0.034 0.000 1.422 111 I HN 0.665 nan 8.210 nan 0.000 0.528 112 L N 2.178 123.425 121.223 0.040 0.000 2.795 112 L HA 0.374 4.714 4.340 -0.000 0.000 0.260 112 L C -0.423 176.506 176.870 0.099 0.000 0.935 112 L CA -0.631 54.252 54.840 0.072 0.000 0.985 112 L CB 1.394 43.496 42.059 0.071 0.000 1.433 112 L HN 0.469 nan 8.230 nan 0.000 0.447 113 S N 2.142 117.934 115.700 0.153 0.000 2.515 113 S HA 0.481 4.951 4.470 -0.000 0.000 0.285 113 S C 0.368 175.051 174.600 0.138 0.000 1.265 113 S CA 0.784 59.098 58.200 0.190 0.000 1.079 113 S CB 0.035 63.420 63.200 0.307 0.000 0.877 113 S HN 0.955 nan 8.310 nan 0.000 0.493 114 T N 1.627 116.244 114.554 0.106 0.000 2.888 114 T HA 0.454 4.804 4.350 -0.000 0.000 0.288 114 T C 0.984 175.718 174.700 0.057 0.000 1.063 114 T CA -0.666 61.478 62.100 0.074 0.000 1.010 114 T CB 1.055 69.959 68.868 0.060 0.000 1.214 114 T HN 0.330 nan 8.240 nan 0.000 0.533 115 S N -0.283 115.438 115.700 0.035 0.000 2.547 115 S HA 0.057 4.527 4.470 -0.000 0.000 0.235 115 S C 1.188 175.805 174.600 0.028 0.000 0.980 115 S CA 0.526 58.740 58.200 0.023 0.000 0.941 115 S CB -0.338 62.867 63.200 0.007 0.000 0.763 115 S HN 0.632 nan 8.310 nan 0.000 0.532 116 K N 0.728 121.149 120.400 0.035 0.000 2.438 116 K HA 0.372 4.692 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 0.015 56.322 56.287 0.034 0.000 1.089 116 K CB 0.988 33.506 32.500 0.029 0.000 0.857 116 K HN 0.324 nan 8.250 nan 0.000 0.522 117 G N 0.396 109.230 108.800 0.056 0.000 2.541 117 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 117 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 117 G C -0.844 174.100 174.900 0.074 0.000 1.286 117 G CA -1.115 44.026 45.100 0.068 0.000 0.894 117 G HN -0.079 nan 8.290 nan 0.000 0.575 118 V N 1.306 121.263 119.914 0.070 0.000 2.572 118 V HA 0.562 4.682 4.120 -0.000 0.000 0.291 118 V C 1.082 177.194 176.094 0.031 0.000 1.039 118 V CA 0.558 62.886 62.300 0.046 0.000 1.055 118 V CB 0.202 32.010 31.823 -0.026 0.000 0.969 118 V HN 0.750 nan 8.190 nan 0.000 0.482 119 L N 3.505 124.750 121.223 0.036 0.000 2.309 119 L HA 0.836 5.176 4.340 -0.000 0.000 0.240 119 L C 0.007 176.900 176.870 0.038 0.000 1.136 119 L CA -0.893 53.969 54.840 0.037 0.000 0.985 119 L CB 2.151 44.235 42.059 0.042 0.000 1.572 119 L HN 0.607 nan 8.230 nan 0.000 0.426 120 T N -4.153 110.429 114.554 0.046 0.000 2.916 120 T HA 0.231 4.581 4.350 -0.000 0.000 0.292 120 T C 0.453 175.186 174.700 0.055 0.000 1.064 120 T CA -0.222 61.912 62.100 0.055 0.000 1.011 120 T CB 1.698 70.608 68.868 0.071 0.000 1.152 120 T HN 0.776 nan 8.240 nan 0.000 0.510 121 D N 2.129 122.566 120.400 0.060 0.000 2.230 121 D HA -0.325 4.315 4.640 -0.000 0.000 0.189 121 D C 1.692 178.020 176.300 0.048 0.000 1.006 121 D CA 1.633 55.666 54.000 0.055 0.000 0.853 121 D CB -0.361 40.476 40.800 0.062 0.000 0.959 121 D HN 0.691 nan 8.370 nan 0.000 0.449 122 R N 0.932 121.462 120.500 0.049 0.000 2.070 122 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 122 R C 2.745 179.067 176.300 0.036 0.000 1.138 122 R CA 1.676 57.800 56.100 0.040 0.000 0.936 122 R CB -0.383 29.940 30.300 0.040 0.000 0.839 122 R HN 0.438 nan 8.270 nan 0.000 0.429 123 E N 0.662 120.886 120.200 0.040 0.000 2.130 123 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 123 E C 2.024 178.645 176.600 0.035 0.000 0.998 123 E CA 1.324 57.745 56.400 0.036 0.000 0.806 123 E CB -0.182 29.541 29.700 0.039 0.000 0.738 123 E HN 0.413 nan 8.360 nan 0.000 0.459 124 A N 1.338 124.181 122.820 0.039 0.000 1.929 124 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 124 A C 2.106 179.711 177.584 0.034 0.000 1.176 124 A CA 0.980 53.041 52.037 0.039 0.000 0.628 124 A CB -0.298 18.729 19.000 0.045 0.000 0.816 124 A HN 0.037 nan 8.150 nan 0.000 0.444 125 R N -0.265 120.255 120.500 0.033 0.000 2.092 125 R HA -0.108 4.231 4.340 -0.000 0.000 0.231 125 R C 2.185 178.500 176.300 0.025 0.000 1.119 125 R CA 1.596 57.713 56.100 0.028 0.000 0.970 125 R CB -0.193 30.124 30.300 0.028 0.000 0.864 125 R HN 0.558 nan 8.270 nan 0.000 0.440 126 K N 0.237 120.652 120.400 0.025 0.000 1.987 126 K HA -0.148 4.172 4.320 -0.000 0.000 0.216 126 K C 1.862 178.474 176.600 0.020 0.000 1.051 126 K CA 1.362 57.662 56.287 0.022 0.000 0.942 126 K CB -0.092 32.422 32.500 0.022 0.000 0.722 126 K HN 0.117 nan 8.250 nan 0.000 0.444 127 L N 0.165 121.402 121.223 0.022 0.000 2.362 127 L HA -0.045 4.294 4.340 -0.000 0.000 0.219 127 L C 0.989 177.871 176.870 0.020 0.000 1.134 127 L CA 1.715 56.567 54.840 0.021 0.000 0.807 127 L CB -1.337 40.736 42.059 0.023 0.000 0.927 127 L HN 0.711 nan 8.230 nan 0.000 0.447 128 G N 0.937 109.750 108.800 0.022 0.000 2.324 128 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.292 128 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.292 128 G C 0.022 174.935 174.900 0.021 0.000 1.079 128 G CA 0.401 45.514 45.100 0.020 0.000 1.026 128 G HN 0.404 nan 8.290 nan 0.000 0.506 129 V N -2.120 117.809 119.914 0.026 0.000 3.007 129 V HA 1.034 5.154 4.120 -0.000 0.000 0.311 129 V C 0.510 176.625 176.094 0.036 0.000 1.120 129 V CA -0.308 62.008 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 1.467 nan 8.190 nan 0.000 0.429 130 G N 0.152 108.974 108.800 0.037 0.000 2.417 130 G HA2 0.877 4.837 3.960 -0.000 0.000 0.334 130 G HA3 0.877 4.837 3.960 -0.000 0.000 0.334 130 G C -0.215 174.725 174.900 0.066 0.000 1.150 130 G CA -0.263 44.869 45.100 0.053 0.000 0.923 130 G HN 1.605 nan 8.290 nan 0.000 0.485 131 G N -0.793 108.068 108.800 0.101 0.000 2.682 131 G HA2 0.484 4.444 3.960 -0.000 0.000 0.303 131 G HA3 0.484 4.444 3.960 -0.000 0.000 0.303 131 G C -1.181 173.853 174.900 0.224 0.000 1.341 131 G CA -0.697 44.487 45.100 0.141 0.000 0.784 131 G HN 0.634 nan 8.290 nan 0.000 0.497 132 E N 0.519 120.883 120.200 0.273 0.000 2.159 132 E HA 0.143 4.493 4.350 -0.000 0.000 0.272 132 E C 0.053 176.709 176.600 0.093 0.000 1.138 132 E CA -0.390 56.139 56.400 0.214 0.000 0.915 132 E CB 0.414 30.244 29.700 0.218 0.000 1.028 132 E HN 0.403 nan 8.360 nan 0.000 0.423 133 L N 7.095 128.342 121.223 0.041 0.000 2.698 133 L HA -0.079 4.260 4.340 -0.000 0.000 0.272 133 L C 0.939 177.815 176.870 0.009 0.000 1.154 133 L CA -0.472 54.385 54.840 0.027 0.000 0.964 133 L CB 0.207 42.274 42.059 0.014 0.000 1.272 133 L HN 0.770 nan 8.230 nan 0.000 0.483 134 I N 4.516 125.104 120.570 0.029 0.000 2.141 134 I HA -0.118 4.052 4.170 -0.000 0.000 0.236 134 I C 1.056 177.163 176.117 -0.017 0.000 1.071 134 I CA 1.160 62.472 61.300 0.020 0.000 1.345 134 I CB -0.805 37.209 38.000 0.024 0.000 1.066 134 I HN 0.830 nan 8.210 nan 0.000 0.406 135 C N -0.613 118.670 119.300 -0.030 0.000 3.249 135 C HA 0.606 5.065 4.460 -0.000 0.000 0.350 135 C C -0.906 174.058 174.990 -0.043 0.000 1.431 135 C CA -0.975 58.010 59.018 -0.055 0.000 1.209 135 C CB 1.308 28.983 27.740 -0.109 0.000 1.546 135 C HN 0.567 nan 8.230 nan 0.000 0.450 136 E N 0.948 121.114 120.200 -0.057 0.000 2.227 136 E HA 0.841 5.191 4.350 -0.000 0.000 0.268 136 E C -1.302 175.201 176.600 -0.162 0.000 0.907 136 E CA -0.780 55.621 56.400 0.002 0.000 0.786 136 E CB 2.161 31.957 29.700 0.159 0.000 1.191 136 E HN 0.860 nan 8.360 nan 0.000 0.411 137 V N 1.991 121.832 119.914 -0.122 0.000 2.851 137 V HA 0.615 4.735 4.120 -0.000 0.000 0.307 137 V C -0.762 175.290 176.094 -0.070 0.000 1.129 137 V CA -0.780 61.289 62.300 -0.383 0.000 0.932 137 V CB 1.114 32.546 31.823 -0.652 0.000 1.024 137 V HN 0.952 nan 8.190 nan 0.000 0.426 138 W N 0.000 121.305 121.300 0.008 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.494 57.345 0.248 0.000 1.226 138 W CB 0.000 29.569 29.460 0.182 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535