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 2uxc_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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 2.603 123.816 121.223 -0.016 0.000 2.467 2 L HA 0.159 4.499 4.340 -0.000 0.000 0.270 2 L C 1.431 178.291 176.870 -0.018 0.000 1.205 2 L CA 0.377 55.205 54.840 -0.020 0.000 0.828 2 L CB 0.955 42.996 42.059 -0.029 0.000 1.101 2 L HN 0.893 nan 8.230 nan 0.000 0.479 3 T N -0.956 113.587 114.554 -0.019 0.000 3.031 3 T HA -0.037 4.313 4.350 -0.000 0.000 0.254 3 T C 0.073 174.764 174.700 -0.015 0.000 1.060 3 T CA 0.694 62.785 62.100 -0.016 0.000 1.135 3 T CB 0.060 68.918 68.868 -0.017 0.000 0.896 3 T HN 0.674 nan 8.240 nan 0.000 0.472 4 D N 0.057 120.443 120.400 -0.024 0.000 2.351 4 D HA 0.344 4.984 4.640 -0.000 0.000 0.235 4 D C -2.345 173.928 176.300 -0.045 0.000 1.331 4 D CA -1.581 52.404 54.000 -0.026 0.000 0.959 4 D CB 1.514 42.297 40.800 -0.028 0.000 1.432 4 D HN -0.036 nan 8.370 nan 0.000 0.544 5 P HA -0.113 nan 4.420 nan 0.000 0.216 5 P C 1.642 178.870 177.300 -0.119 0.000 1.150 5 P CA 0.509 63.564 63.100 -0.075 0.000 0.843 5 P CB 0.277 31.938 31.700 -0.065 0.000 0.787 6 I N -0.429 120.056 120.570 -0.141 0.000 2.226 6 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 6 I C 2.212 178.233 176.117 -0.160 0.000 1.100 6 I CA 1.579 62.750 61.300 -0.215 0.000 1.374 6 I CB -1.879 35.974 38.000 -0.245 0.000 1.057 6 I HN -0.075 nan 8.210 nan 0.000 0.413 7 A N 0.543 123.295 122.820 -0.114 0.000 1.898 7 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 7 A C 2.126 179.649 177.584 -0.101 0.000 1.181 7 A CA 2.044 54.020 52.037 -0.101 0.000 0.620 7 A CB -0.826 18.128 19.000 -0.077 0.000 0.819 7 A HN 0.423 nan 8.150 nan 0.000 0.442 8 D N -0.862 119.483 120.400 -0.091 0.000 2.123 8 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 8 D C 1.928 178.173 176.300 -0.091 0.000 0.992 8 D CA 1.848 55.800 54.000 -0.080 0.000 0.833 8 D CB -0.185 40.576 40.800 -0.066 0.000 0.954 8 D HN 0.457 nan 8.370 nan 0.000 0.455 9 M N -0.415 119.117 119.600 -0.113 0.000 2.077 9 M HA -0.095 4.385 4.480 -0.000 0.000 0.261 9 M C 2.017 178.239 176.300 -0.130 0.000 1.070 9 M CA 1.204 56.430 55.300 -0.123 0.000 1.125 9 M CB -0.103 32.403 32.600 -0.158 0.000 1.339 9 M HN 0.094 nan 8.290 nan 0.000 0.409 10 L N -0.525 120.609 121.223 -0.147 0.000 2.089 10 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 10 L C 2.226 179.007 176.870 -0.148 0.000 1.079 10 L CA 1.694 56.440 54.840 -0.157 0.000 0.758 10 L CB -1.332 40.630 42.059 -0.163 0.000 0.891 10 L HN 0.409 nan 8.230 nan 0.000 0.433 11 T N -1.170 113.308 114.554 -0.127 0.000 2.894 11 T HA -0.048 4.302 4.350 -0.000 0.000 0.258 11 T C 2.018 176.658 174.700 -0.100 0.000 1.043 11 T CA 0.578 62.609 62.100 -0.116 0.000 1.141 11 T CB -0.052 68.757 68.868 -0.099 0.000 0.873 11 T HN 0.263 nan 8.240 nan 0.000 0.449 12 R N 0.694 121.143 120.500 -0.086 0.000 2.103 12 R HA -0.053 4.287 4.340 -0.000 0.000 0.242 12 R C 2.361 178.615 176.300 -0.078 0.000 1.142 12 R CA 1.326 57.384 56.100 -0.069 0.000 0.960 12 R CB -0.660 29.607 30.300 -0.054 0.000 0.858 12 R HN 0.423 nan 8.270 nan 0.000 0.439 13 I N 0.038 120.551 120.570 -0.095 0.000 2.202 13 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 13 I C 2.830 178.877 176.117 -0.117 0.000 1.091 13 I CA 1.111 62.350 61.300 -0.103 0.000 1.368 13 I CB -0.361 37.567 38.000 -0.120 0.000 1.058 13 I HN 0.164 nan 8.210 nan 0.000 0.410 14 R N 1.167 121.585 120.500 -0.136 0.000 2.083 14 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 14 R C 2.206 178.430 176.300 -0.126 0.000 1.137 14 R CA 1.993 58.002 56.100 -0.152 0.000 0.951 14 R CB -0.142 30.056 30.300 -0.170 0.000 0.851 14 R HN 0.359 nan 8.270 nan 0.000 0.434 15 N N 0.643 119.281 118.700 -0.105 0.000 2.028 15 N HA -0.171 4.569 4.740 -0.000 0.000 0.194 15 N C 1.725 177.188 175.510 -0.079 0.000 1.050 15 N CA 1.775 54.773 53.050 -0.087 0.000 0.848 15 N CB -0.842 37.603 38.487 -0.070 0.000 1.038 15 N HN 0.317 nan 8.380 nan 0.000 0.423 16 A N 0.515 123.299 122.820 -0.060 0.000 1.940 16 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 16 A C 2.363 179.940 177.584 -0.011 0.000 1.190 16 A CA 2.947 54.966 52.037 -0.030 0.000 0.647 16 A CB -1.450 17.537 19.000 -0.021 0.000 0.821 16 A HN 0.620 nan 8.150 nan 0.000 0.457 17 T N -3.271 111.261 114.554 -0.037 0.000 2.904 17 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 17 T C 1.858 176.427 174.700 -0.217 0.000 1.059 17 T CA 1.298 63.399 62.100 0.002 0.000 1.137 17 T CB -0.260 68.567 68.868 -0.067 0.000 0.879 17 T HN 0.306 nan 8.240 nan 0.000 0.467 18 R N 1.423 121.784 120.500 -0.231 0.000 2.193 18 R HA 0.079 4.419 4.340 -0.000 0.000 0.229 18 R C 2.197 178.298 176.300 -0.332 0.000 1.110 18 R CA 0.950 56.868 56.100 -0.304 0.000 0.988 18 R CB -0.787 29.412 30.300 -0.168 0.000 0.871 18 R HN 0.645 nan 8.270 nan 0.000 0.458 19 V N -4.876 114.905 119.914 -0.221 0.000 3.427 19 V HA 0.235 4.355 4.120 -0.000 0.000 0.305 19 V C -0.383 175.722 176.094 0.017 0.000 1.412 19 V CA -0.632 61.625 62.300 -0.071 0.000 1.086 19 V CB -0.824 30.987 31.823 -0.019 0.000 0.964 19 V HN 0.339 nan 8.190 nan 0.000 0.439 20 Y N -0.506 119.759 120.300 -0.058 0.000 3.689 20 Y HA -0.194 4.356 4.550 -0.000 0.000 0.221 20 Y C 1.041 176.896 175.900 -0.075 0.000 1.247 20 Y CA 0.462 58.410 58.100 -0.254 0.000 1.671 20 Y CB -2.082 36.089 38.460 -0.481 0.000 1.521 20 Y HN 0.363 nan 8.280 nan 0.000 0.632 21 K N 0.872 121.365 120.400 0.155 0.000 2.397 21 K HA -0.031 4.289 4.320 -0.000 0.000 0.265 21 K C 1.491 178.230 176.600 0.231 0.000 0.982 21 K CA 0.300 56.670 56.287 0.137 0.000 0.931 21 K CB 0.480 33.027 32.500 0.079 0.000 0.943 21 K HN 0.600 nan 8.250 nan 0.000 0.501 22 E N 0.217 120.518 120.200 0.168 0.000 2.076 22 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 22 E C 0.149 176.854 176.600 0.176 0.000 0.979 22 E CA 0.629 57.157 56.400 0.214 0.000 0.807 22 E CB 0.402 30.203 29.700 0.170 0.000 0.761 22 E HN 0.635 nan 8.360 nan 0.000 0.454 23 S N -1.850 113.886 115.700 0.059 0.000 2.776 23 S HA 0.531 5.001 4.470 -0.000 0.000 0.292 23 S C -0.632 173.913 174.600 -0.091 0.000 1.187 23 S CA -0.618 57.526 58.200 -0.094 0.000 0.834 23 S CB 2.144 65.129 63.200 -0.359 0.000 1.199 23 S HN -0.016 nan 8.310 nan 0.000 0.514 24 T N 0.621 115.088 114.554 -0.145 0.000 3.159 24 T HA 0.489 4.839 4.350 -0.000 0.000 0.343 24 T C -2.444 172.203 174.700 -0.090 0.000 1.364 24 T CA -0.512 61.533 62.100 -0.092 0.000 1.102 24 T CB 1.265 70.098 68.868 -0.059 0.000 1.263 24 T HN 0.643 nan 8.240 nan 0.000 0.477 25 D N 2.001 122.368 120.400 -0.055 0.000 2.225 25 D HA 0.584 5.224 4.640 -0.000 0.000 0.249 25 D C -0.115 176.253 176.300 0.112 0.000 1.052 25 D CA -0.140 53.870 54.000 0.018 0.000 0.909 25 D CB 1.858 42.631 40.800 -0.044 0.000 1.186 25 D HN 0.521 nan 8.370 nan 0.000 0.431 26 V N -0.809 119.216 119.914 0.185 0.000 2.808 26 V HA 0.553 4.673 4.120 -0.000 0.000 0.308 26 V C -3.005 173.113 176.094 0.040 0.000 1.099 26 V CA -2.505 59.864 62.300 0.115 0.000 0.920 26 V CB 2.479 34.293 31.823 -0.015 0.000 1.014 26 V HN 0.228 nan 8.190 nan 0.000 0.425 27 P HA 0.227 nan 4.420 nan 0.000 0.262 27 P C -0.102 177.014 177.300 -0.306 0.000 1.182 27 P CA 0.753 63.520 63.100 -0.554 0.000 0.761 27 P CB 0.445 31.913 31.700 -0.387 0.000 0.795 28 A N 3.541 126.178 122.820 -0.306 0.000 2.425 28 A HA 0.529 4.849 4.320 -0.000 0.000 0.249 28 A C 0.273 177.793 177.584 -0.107 0.000 1.084 28 A CA 0.286 52.237 52.037 -0.144 0.000 0.781 28 A CB -0.098 18.856 19.000 -0.076 0.000 1.019 28 A HN 0.560 nan 8.150 nan 0.000 0.490 29 S N 2.045 117.704 115.700 -0.067 0.000 2.543 29 S HA 0.462 4.932 4.470 -0.000 0.000 0.271 29 S C 0.637 175.248 174.600 0.019 0.000 1.148 29 S CA -0.914 57.275 58.200 -0.019 0.000 0.914 29 S CB 1.360 64.554 63.200 -0.010 0.000 1.096 29 S HN 0.631 nan 8.310 nan 0.000 0.471 30 R N 0.908 121.439 120.500 0.052 0.000 2.133 30 R HA -0.117 4.223 4.340 -0.000 0.000 0.245 30 R C 1.708 178.090 176.300 0.137 0.000 1.137 30 R CA 1.939 58.084 56.100 0.075 0.000 0.947 30 R CB -1.211 29.129 30.300 0.067 0.000 0.865 30 R HN 0.738 nan 8.270 nan 0.000 0.437 31 F N 2.082 122.010 119.950 -0.037 0.000 2.065 31 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 31 F C 2.043 177.806 175.800 -0.062 0.000 1.112 31 F CA 1.655 59.632 58.000 -0.039 0.000 1.212 31 F CB -0.560 38.421 39.000 -0.032 0.000 0.975 31 F HN -0.044 nan 8.300 nan 0.000 0.476 32 K N -0.050 120.271 120.400 -0.132 0.000 2.103 32 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 32 K C 2.116 178.575 176.600 -0.236 0.000 1.048 32 K CA 1.739 57.858 56.287 -0.281 0.000 0.930 32 K CB -0.358 32.005 32.500 -0.229 0.000 0.716 32 K HN 0.373 nan 8.250 nan 0.000 0.444 33 E N 0.686 120.783 120.200 -0.172 0.000 2.051 33 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 33 E C 1.898 178.395 176.600 -0.172 0.000 0.991 33 E CA 1.004 57.245 56.400 -0.265 0.000 0.799 33 E CB 0.221 29.864 29.700 -0.094 0.000 0.748 33 E HN 0.184 nan 8.360 nan 0.000 0.449 34 E N 0.487 120.682 120.200 -0.007 0.000 2.070 34 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 34 E C 2.166 178.779 176.600 0.022 0.000 1.004 34 E CA 1.040 57.479 56.400 0.066 0.000 0.805 34 E CB -0.291 29.522 29.700 0.189 0.000 0.744 34 E HN 0.439 nan 8.360 nan 0.000 0.451 35 I N 0.734 121.277 120.570 -0.045 0.000 2.226 35 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 35 I C 2.513 178.579 176.117 -0.085 0.000 1.100 35 I CA 0.729 61.983 61.300 -0.076 0.000 1.374 35 I CB -0.343 37.542 38.000 -0.191 0.000 1.057 35 I HN 0.063 nan 8.210 nan 0.000 0.413 36 L N 0.187 121.295 121.223 -0.192 0.000 2.013 36 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 36 L C 2.823 179.685 176.870 -0.013 0.000 1.073 36 L CA 1.468 56.178 54.840 -0.216 0.000 0.753 36 L CB -0.722 40.925 42.059 -0.687 0.000 0.890 36 L HN 0.212 nan 8.230 nan 0.000 0.432 37 R N 0.010 120.527 120.500 0.029 0.000 2.136 37 R HA -0.247 4.093 4.340 -0.000 0.000 0.242 37 R C 2.217 178.596 176.300 0.131 0.000 1.131 37 R CA 2.154 58.352 56.100 0.165 0.000 0.937 37 R CB -0.655 29.729 30.300 0.140 0.000 0.863 37 R HN 0.241 nan 8.270 nan 0.000 0.435 38 I N 0.668 121.298 120.570 0.100 0.000 2.208 38 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 38 I C 2.309 178.519 176.117 0.154 0.000 1.097 38 I CA 1.084 62.452 61.300 0.113 0.000 1.363 38 I CB -0.427 37.636 38.000 0.105 0.000 1.051 38 I HN 0.169 nan 8.210 nan 0.000 0.413 39 L N 0.316 121.629 121.223 0.150 0.000 2.012 39 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 39 L C 2.661 179.664 176.870 0.221 0.000 1.073 39 L CA 2.417 57.392 54.840 0.225 0.000 0.748 39 L CB -1.713 40.422 42.059 0.127 0.000 0.891 39 L HN 0.329 nan 8.230 nan 0.000 0.431 40 A N -0.522 122.405 122.820 0.179 0.000 1.855 40 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 40 A C 2.488 180.131 177.584 0.098 0.000 1.191 40 A CA 1.621 53.752 52.037 0.156 0.000 0.613 40 A CB -0.628 18.494 19.000 0.203 0.000 0.829 40 A HN 0.363 nan 8.150 nan 0.000 0.442 41 R N -0.384 120.175 120.500 0.098 0.000 2.119 41 R HA -0.185 4.155 4.340 -0.000 0.000 0.246 41 R C 1.488 177.801 176.300 0.022 0.000 1.146 41 R CA 1.839 57.975 56.100 0.060 0.000 0.962 41 R CB -0.209 30.132 30.300 0.069 0.000 0.863 41 R HN 0.449 nan 8.270 nan 0.000 0.442 42 E N -0.651 119.567 120.200 0.030 0.000 2.482 42 E HA 0.006 4.356 4.350 -0.000 0.000 0.196 42 E C 0.681 177.128 176.600 -0.255 0.000 1.047 42 E CA 0.862 57.216 56.400 -0.076 0.000 0.869 42 E CB 0.251 29.962 29.700 0.019 0.000 0.836 42 E HN 0.627 nan 8.360 nan 0.000 0.520 43 G N 1.199 109.923 108.800 -0.127 0.000 2.289 43 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.280 43 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.280 43 G C 0.251 175.022 174.900 -0.215 0.000 1.089 43 G CA 0.206 45.221 45.100 -0.141 0.000 0.939 43 G HN 0.239 nan 8.290 nan 0.000 0.499 44 F N -0.333 119.637 119.950 0.034 0.000 2.717 44 F HA 0.402 4.929 4.527 -0.000 0.000 0.295 44 F C 1.548 177.338 175.800 -0.017 0.000 1.117 44 F CA 0.446 58.457 58.000 0.019 0.000 1.361 44 F CB 0.463 39.474 39.000 0.020 0.000 1.112 44 F HN 0.477 nan 8.300 nan 0.000 0.594 45 I N -4.114 116.561 120.570 0.175 0.000 2.722 45 I HA 0.374 4.544 4.170 -0.000 0.000 0.295 45 I C 0.632 176.812 176.117 0.105 0.000 1.161 45 I CA -0.974 60.392 61.300 0.109 0.000 1.032 45 I CB 2.231 40.304 38.000 0.121 0.000 1.244 45 I HN -0.246 nan 8.210 nan 0.000 0.421 46 K N 3.008 123.467 120.400 0.098 0.000 2.015 46 K HA 0.068 4.388 4.320 -0.000 0.000 0.220 46 K C 0.892 177.556 176.600 0.105 0.000 1.055 46 K CA 2.250 58.590 56.287 0.089 0.000 0.951 46 K CB -0.266 32.292 32.500 0.098 0.000 0.725 46 K HN 0.993 nan 8.250 nan 0.000 0.449 47 G N -2.003 106.911 108.800 0.189 0.000 2.428 47 G HA2 0.394 4.354 3.960 -0.000 0.000 0.305 47 G HA3 0.394 4.354 3.960 -0.000 0.000 0.305 47 G C -1.998 173.130 174.900 0.381 0.000 1.260 47 G CA -0.393 44.828 45.100 0.203 0.000 0.853 47 G HN 0.268 nan 8.290 nan 0.000 0.480 48 Y N -0.769 119.672 120.300 0.236 0.000 2.624 48 Y HA 0.801 5.351 4.550 -0.000 0.000 0.334 48 Y C -1.132 174.901 175.900 0.222 0.000 1.155 48 Y CA -0.891 57.353 58.100 0.240 0.000 1.046 48 Y CB 1.403 39.925 38.460 0.103 0.000 1.316 48 Y HN 0.988 nan 8.280 nan 0.000 0.457 49 E N 1.263 121.605 120.200 0.237 0.000 2.372 49 E HA 0.539 4.889 4.350 -0.000 0.000 0.279 49 E C -1.721 175.009 176.600 0.217 0.000 0.946 49 E CA -1.335 55.115 56.400 0.083 0.000 0.769 49 E CB 2.001 31.773 29.700 0.119 0.000 1.230 49 E HN 0.741 nan 8.360 nan 0.000 0.442 50 R N 1.094 121.700 120.500 0.176 0.000 2.491 50 R HA 0.482 4.822 4.340 -0.000 0.000 0.283 50 R C -0.629 175.751 176.300 0.133 0.000 1.072 50 R CA -0.303 55.901 56.100 0.173 0.000 1.048 50 R CB 0.963 31.349 30.300 0.143 0.000 0.983 50 R HN 0.371 nan 8.270 nan 0.000 0.450 51 V N 2.091 122.089 119.914 0.141 0.000 2.891 51 V HA 0.155 4.275 4.120 -0.000 0.000 0.304 51 V C -0.923 175.255 176.094 0.140 0.000 1.171 51 V CA -1.156 61.215 62.300 0.117 0.000 0.943 51 V CB 2.453 34.336 31.823 0.099 0.000 1.037 51 V HN 0.682 nan 8.190 nan 0.000 0.427 52 D N 2.143 122.608 120.400 0.109 0.000 2.210 52 D HA 0.595 5.235 4.640 -0.000 0.000 0.249 52 D C -0.628 175.720 176.300 0.080 0.000 1.062 52 D CA -0.039 54.039 54.000 0.130 0.000 0.891 52 D CB 2.395 43.250 40.800 0.091 0.000 1.186 52 D HN 0.282 nan 8.370 nan 0.000 0.432 53 V N 1.733 121.702 119.914 0.091 0.000 2.531 53 V HA 0.109 4.229 4.120 -0.000 0.000 0.301 53 V C 0.316 176.405 176.094 -0.008 0.000 1.034 53 V CA -0.806 61.442 62.300 -0.087 0.000 0.865 53 V CB 1.633 33.157 31.823 -0.498 0.000 0.995 53 V HN 0.724 nan 8.190 nan 0.000 0.424 54 D N 3.958 124.347 120.400 -0.019 0.000 2.882 54 D HA -0.187 4.453 4.640 -0.000 0.000 0.229 54 D C 1.153 177.481 176.300 0.046 0.000 1.167 54 D CA 2.128 56.134 54.000 0.010 0.000 0.759 54 D CB -0.982 39.823 40.800 0.008 0.000 1.088 54 D HN 1.720 nan 8.370 nan 0.000 0.425 55 G N -0.963 107.870 108.800 0.055 0.000 2.143 55 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.248 55 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.248 55 G C 0.101 175.054 174.900 0.089 0.000 0.991 55 G CA 0.525 45.662 45.100 0.062 0.000 0.689 55 G HN 0.498 nan 8.290 nan 0.000 0.522 56 K N 0.512 121.004 120.400 0.153 0.000 2.378 56 K HA 0.604 4.924 4.320 -0.000 0.000 0.252 56 K C -2.460 174.298 176.600 0.264 0.000 0.931 56 K CA -2.434 53.966 56.287 0.188 0.000 0.794 56 K CB 2.628 35.280 32.500 0.254 0.000 1.181 56 K HN -0.014 nan 8.250 nan 0.000 0.425 57 P HA 0.076 nan 4.420 nan 0.000 0.270 57 P C -1.041 176.210 177.300 -0.082 0.000 1.242 57 P CA 0.124 63.260 63.100 0.061 0.000 0.768 57 P CB 0.281 31.979 31.700 -0.003 0.000 0.820 58 Y N 2.178 122.488 120.300 0.018 0.000 2.753 58 Y HA 0.563 5.113 4.550 -0.000 0.000 0.324 58 Y C 0.461 176.377 175.900 0.026 0.000 1.147 58 Y CA -1.105 56.999 58.100 0.007 0.000 1.173 58 Y CB 1.340 39.797 38.460 -0.005 0.000 1.361 58 Y HN 0.098 nan 8.280 nan 0.000 0.545 59 L N 1.733 123.065 121.223 0.182 0.000 2.427 59 L HA 0.482 4.822 4.340 -0.000 0.000 0.264 59 L C -0.568 176.366 176.870 0.107 0.000 0.989 59 L CA -0.570 54.358 54.840 0.146 0.000 0.865 59 L CB 1.633 43.719 42.059 0.046 0.000 1.209 59 L HN 0.420 nan 8.230 nan 0.000 0.430 60 R N 2.475 123.025 120.500 0.084 0.000 2.345 60 R HA 0.338 4.678 4.340 -0.000 0.000 0.331 60 R C -0.837 175.358 176.300 -0.176 0.000 1.067 60 R CA -0.248 55.784 56.100 -0.114 0.000 0.962 60 R CB 0.556 30.744 30.300 -0.186 0.000 0.987 60 R HN 0.373 nan 8.270 nan 0.000 0.451 61 V N 6.724 126.533 119.914 -0.175 0.000 2.406 61 V HA 0.147 4.267 4.120 -0.000 0.000 0.272 61 V C -0.572 175.391 176.094 -0.219 0.000 1.043 61 V CA -0.484 61.771 62.300 -0.074 0.000 0.915 61 V CB 0.753 32.555 31.823 -0.035 0.000 0.988 61 V HN 0.608 nan 8.190 nan 0.000 0.466 62 Y N 5.135 125.488 120.300 0.089 0.000 2.425 62 Y HA 0.368 4.918 4.550 -0.000 0.000 0.347 62 Y C 0.354 176.272 175.900 0.029 0.000 0.976 62 Y CA -0.802 57.334 58.100 0.060 0.000 1.190 62 Y CB 0.593 39.086 38.460 0.055 0.000 1.136 62 Y HN 0.354 nan 8.280 nan 0.000 0.517 63 L N 3.687 124.967 121.223 0.096 0.000 2.472 63 L HA 0.282 4.622 4.340 -0.000 0.000 0.260 63 L C 0.095 176.897 176.870 -0.113 0.000 1.209 63 L CA -0.287 54.516 54.840 -0.062 0.000 0.817 63 L CB 0.671 42.654 42.059 -0.128 0.000 1.106 63 L HN 0.609 nan 8.230 nan 0.000 0.479 64 K N 0.819 120.997 120.400 -0.369 0.000 2.464 64 K HA 0.571 4.891 4.320 -0.000 0.000 0.253 64 K C -1.785 174.523 176.600 -0.486 0.000 0.933 64 K CA -0.514 55.628 56.287 -0.242 0.000 0.801 64 K CB 1.797 34.265 32.500 -0.053 0.000 1.271 64 K HN 0.339 nan 8.250 nan 0.000 0.430 65 Y N 0.045 120.413 120.300 0.114 0.000 2.669 65 Y HA 0.506 5.056 4.550 -0.000 0.000 0.335 65 Y C 0.835 176.789 175.900 0.089 0.000 1.116 65 Y CA -0.759 57.415 58.100 0.123 0.000 1.081 65 Y CB 1.479 40.050 38.460 0.184 0.000 1.297 65 Y HN 0.740 nan 8.280 nan 0.000 0.484 66 G N 0.370 109.330 108.800 0.267 0.000 2.504 66 G HA2 0.506 4.466 3.960 -0.000 0.000 0.257 66 G HA3 0.506 4.466 3.960 -0.000 0.000 0.257 66 G C -2.543 172.425 174.900 0.112 0.000 1.451 66 G CA -1.150 44.044 45.100 0.156 0.000 1.059 66 G HN 0.414 nan 8.290 nan 0.000 0.550 67 P HA 0.328 nan 4.420 nan 0.000 0.285 67 P C -0.437 176.861 177.300 -0.003 0.000 1.269 67 P CA -0.788 62.331 63.100 0.030 0.000 0.844 67 P CB 1.664 33.381 31.700 0.029 0.000 1.094 68 R N 1.228 121.709 120.500 -0.033 0.000 2.758 68 R HA 0.059 4.399 4.340 -0.000 0.000 0.263 68 R C 0.517 176.796 176.300 -0.035 0.000 1.010 68 R CA 0.530 56.593 56.100 -0.063 0.000 1.114 68 R CB 0.382 30.645 30.300 -0.063 0.000 0.985 68 R HN 0.490 nan 8.270 nan 0.000 0.439 69 R N 1.232 121.708 120.500 -0.040 0.000 3.006 69 R HA 0.302 4.642 4.340 -0.000 0.000 0.235 69 R C -0.404 175.887 176.300 -0.015 0.000 1.362 69 R CA -1.063 55.028 56.100 -0.016 0.000 1.067 69 R CB 0.762 31.059 30.300 -0.004 0.000 1.396 69 R HN 0.551 nan 8.270 nan 0.000 0.504 70 Q N -0.016 119.782 119.800 -0.004 0.000 2.185 70 Q HA 0.332 4.672 4.340 -0.000 0.000 0.225 70 Q C 0.591 176.590 176.000 -0.002 0.000 0.983 70 Q CA 0.057 55.858 55.803 -0.003 0.000 0.950 70 Q CB 1.181 29.921 28.738 0.003 0.000 1.176 70 Q HN 0.817 nan 8.270 nan 0.000 0.510 71 G N 1.517 110.316 108.800 -0.002 0.000 2.598 71 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.269 71 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.269 71 G C -2.182 172.715 174.900 -0.004 0.000 1.289 71 G CA -0.344 44.756 45.100 -0.001 0.000 0.926 71 G HN 0.565 nan 8.290 nan 0.000 0.567 72 P HA 0.384 nan 4.420 nan 0.000 0.274 72 P C -0.179 177.119 177.300 -0.004 0.000 1.237 72 P CA 0.809 63.907 63.100 -0.004 0.000 0.793 72 P CB 0.777 32.477 31.700 0.001 0.000 0.977 73 D N 1.077 121.471 120.400 -0.010 0.000 3.187 73 D HA -0.094 4.546 4.640 -0.000 0.000 0.244 73 D C -1.502 174.783 176.300 -0.025 0.000 1.114 73 D CA 0.049 54.042 54.000 -0.012 0.000 0.920 73 D CB -0.763 40.042 40.800 0.007 0.000 0.970 73 D HN 0.311 nan 8.370 nan 0.000 0.418 74 P HA -0.047 nan 4.420 nan 0.000 0.253 74 P C 0.223 177.452 177.300 -0.117 0.000 1.281 74 P CA 0.063 63.123 63.100 -0.065 0.000 0.792 74 P CB 0.090 31.751 31.700 -0.066 0.000 1.193 75 R N 1.362 121.784 120.500 -0.130 0.000 2.489 75 R HA 0.200 4.540 4.340 -0.000 0.000 0.287 75 R C -2.038 174.158 176.300 -0.173 0.000 1.053 75 R CA -1.527 54.415 56.100 -0.264 0.000 1.036 75 R CB -0.478 29.723 30.300 -0.166 0.000 0.966 75 R HN 0.152 nan 8.270 nan 0.000 0.432 76 P HA -0.100 nan 4.420 nan 0.000 0.270 76 P C -0.588 176.791 177.300 0.132 0.000 1.227 76 P CA -0.116 62.953 63.100 -0.052 0.000 0.788 76 P CB 0.500 32.160 31.700 -0.067 0.000 0.926 77 E N 0.822 121.103 120.200 0.135 0.000 2.349 77 E HA 0.073 4.423 4.350 -0.000 0.000 0.265 77 E C -0.398 176.280 176.600 0.130 0.000 1.064 77 E CA -0.642 55.822 56.400 0.108 0.000 0.886 77 E CB 0.446 30.201 29.700 0.092 0.000 1.036 77 E HN 0.259 nan 8.360 nan 0.000 0.413 78 Q N 1.905 121.667 119.800 -0.063 0.000 2.260 78 Q HA 0.122 4.462 4.340 -0.000 0.000 0.242 78 Q C 0.716 176.607 176.000 -0.182 0.000 0.932 78 Q CA -0.215 55.550 55.803 -0.062 0.000 0.891 78 Q CB 1.879 30.511 28.738 -0.176 0.000 1.222 78 Q HN 0.550 nan 8.270 nan 0.000 0.453 79 V N 1.051 120.971 119.914 0.010 0.000 2.500 79 V HA -0.011 4.109 4.120 -0.000 0.000 0.243 79 V C 1.165 177.492 176.094 0.389 0.000 1.039 79 V CA 0.950 63.365 62.300 0.192 0.000 1.053 79 V CB 0.140 32.044 31.823 0.135 0.000 0.695 79 V HN 0.601 nan 8.190 nan 0.000 0.463 80 I N 0.721 121.395 120.570 0.173 0.000 2.243 80 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 80 I C 1.293 177.418 176.117 0.013 0.000 1.140 80 I CA -0.166 61.177 61.300 0.071 0.000 1.289 80 I CB 0.248 38.181 38.000 -0.113 0.000 1.498 80 I HN 0.318 nan 8.210 nan 0.000 0.561 81 H N 1.746 120.809 119.070 -0.011 0.000 2.293 81 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 81 H C 0.968 176.134 175.328 -0.270 0.000 1.082 81 H CA 1.477 57.494 56.048 -0.051 0.000 1.308 81 H CB -0.182 29.642 29.762 0.104 0.000 1.375 81 H HN 0.555 nan 8.280 nan 0.000 0.495 82 H N -1.256 117.500 119.070 -0.525 0.000 2.915 82 H HA 0.544 5.100 4.556 -0.000 0.000 0.298 82 H C -0.843 174.126 175.328 -0.598 0.000 1.516 82 H CA -0.698 54.835 56.048 -0.859 0.000 1.480 82 H CB 1.454 29.985 29.762 -2.051 0.000 1.847 82 H HN 0.130 nan 8.280 nan 0.000 0.806 83 I N 1.577 121.719 120.570 -0.713 0.000 3.129 83 I HA 0.012 4.182 4.170 -0.000 0.000 0.284 83 I C -1.959 173.900 176.117 -0.430 0.000 1.529 83 I CA -0.028 61.014 61.300 -0.430 0.000 1.369 83 I CB -0.324 37.458 38.000 -0.363 0.000 1.874 83 I HN 0.651 nan 8.210 nan 0.000 0.404 84 R N 6.980 127.312 120.500 -0.280 0.000 2.750 84 R HA 0.597 4.937 4.340 -0.000 0.000 0.281 84 R C -0.907 175.337 176.300 -0.094 0.000 0.972 84 R CA -0.861 55.120 56.100 -0.199 0.000 0.912 84 R CB 2.374 32.586 30.300 -0.147 0.000 1.187 84 R HN 0.595 nan 8.270 nan 0.000 0.464 85 R N 3.358 123.803 120.500 -0.091 0.000 2.438 85 R HA 0.199 4.539 4.340 -0.000 0.000 0.287 85 R C 0.596 176.875 176.300 -0.034 0.000 1.077 85 R CA 0.204 56.266 56.100 -0.063 0.000 1.034 85 R CB 0.822 31.081 30.300 -0.068 0.000 0.993 85 R HN 0.602 nan 8.270 nan 0.000 0.459 86 I N -0.044 120.513 120.570 -0.022 0.000 3.904 86 I HA -0.021 4.149 4.170 -0.000 0.000 0.235 86 I C 0.980 177.076 176.117 -0.035 0.000 1.062 86 I CA 0.009 61.301 61.300 -0.013 0.000 1.574 86 I CB -0.344 37.660 38.000 0.006 0.000 1.503 86 I HN 0.440 nan 8.210 nan 0.000 0.463 87 S N 1.572 117.248 115.700 -0.041 0.000 2.568 87 S HA 0.156 4.626 4.470 -0.000 0.000 0.282 87 S C -0.537 174.029 174.600 -0.056 0.000 1.338 87 S CA 0.218 58.371 58.200 -0.079 0.000 1.045 87 S CB -0.008 63.141 63.200 -0.085 0.000 0.873 87 S HN 0.183 nan 8.310 nan 0.000 0.516 88 K N 3.337 123.697 120.400 -0.068 0.000 2.546 88 K HA 0.408 4.728 4.320 -0.000 0.000 0.264 88 K C -2.981 173.595 176.600 -0.040 0.000 0.937 88 K CA -2.130 54.131 56.287 -0.044 0.000 0.833 88 K CB 1.837 34.312 32.500 -0.042 0.000 1.378 88 K HN 0.373 nan 8.250 nan 0.000 0.432 89 P HA -0.055 nan 4.420 nan 0.000 0.263 89 P C 0.188 177.477 177.300 -0.020 0.000 1.195 89 P CA 0.830 63.923 63.100 -0.011 0.000 0.762 89 P CB 0.250 31.949 31.700 -0.002 0.000 0.799 90 G N 3.316 112.104 108.800 -0.020 0.000 2.473 90 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.289 90 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.289 90 G C 0.081 174.960 174.900 -0.034 0.000 1.084 90 G CA -0.266 44.821 45.100 -0.021 0.000 1.215 90 G HN 0.765 nan 8.290 nan 0.000 0.527 91 R N -1.450 119.019 120.500 -0.051 0.000 2.285 91 R HA -0.072 4.268 4.340 -0.000 0.000 0.298 91 R C 0.250 176.477 176.300 -0.122 0.000 1.012 91 R CA -0.175 55.881 56.100 -0.073 0.000 0.569 91 R CB -0.923 29.345 30.300 -0.054 0.000 1.641 91 R HN 0.616 nan 8.270 nan 0.000 0.363 92 R N -0.089 120.299 120.500 -0.185 0.000 2.490 92 R HA 0.478 4.818 4.340 -0.000 0.000 0.280 92 R C -0.056 175.942 176.300 -0.504 0.000 1.077 92 R CA -0.029 55.850 56.100 -0.368 0.000 1.065 92 R CB 0.934 30.971 30.300 -0.438 0.000 1.003 92 R HN 0.138 nan 8.270 nan 0.000 0.470 93 V N 5.208 124.791 119.914 -0.552 0.000 2.443 93 V HA 0.399 4.519 4.120 -0.000 0.000 0.293 93 V C -1.014 174.862 176.094 -0.363 0.000 1.021 93 V CA -0.723 61.354 62.300 -0.372 0.000 0.848 93 V CB 0.981 32.713 31.823 -0.151 0.000 0.998 93 V HN 0.639 nan 8.190 nan 0.000 0.424 94 Y N 3.515 123.825 120.300 0.016 0.000 2.468 94 Y HA 0.837 5.387 4.550 -0.000 0.000 0.342 94 Y C 0.106 176.015 175.900 0.014 0.000 1.021 94 Y CA -1.341 56.768 58.100 0.015 0.000 1.079 94 Y CB 2.432 40.898 38.460 0.010 0.000 1.226 94 Y HN 0.527 nan 8.280 nan 0.000 0.460 95 V N -0.985 119.041 119.914 0.187 0.000 3.049 95 V HA 0.950 5.070 4.120 -0.000 0.000 0.309 95 V C -0.215 175.924 176.094 0.074 0.000 1.148 95 V CA -0.904 61.458 62.300 0.104 0.000 0.990 95 V CB 1.329 33.197 31.823 0.075 0.000 1.039 95 V HN 0.902 nan 8.190 nan 0.000 0.430 96 G N 0.295 109.126 108.800 0.052 0.000 2.528 96 G HA2 0.454 4.414 3.960 -0.000 0.000 0.289 96 G HA3 0.454 4.414 3.960 -0.000 0.000 0.289 96 G C 0.667 175.585 174.900 0.030 0.000 1.192 96 G CA 0.010 45.130 45.100 0.033 0.000 0.921 96 G HN 1.204 nan 8.290 nan 0.000 0.512 97 V N 0.218 120.145 119.914 0.022 0.000 2.469 97 V HA -0.142 3.978 4.120 -0.000 0.000 0.251 97 V C 2.648 178.754 176.094 0.020 0.000 1.064 97 V CA 2.164 64.477 62.300 0.021 0.000 1.066 97 V CB -0.406 31.427 31.823 0.016 0.000 0.667 97 V HN 0.765 nan 8.190 nan 0.000 0.461 98 K N -0.523 119.887 120.400 0.017 0.000 2.432 98 K HA -0.039 4.281 4.320 -0.000 0.000 0.196 98 K C 1.415 178.025 176.600 0.017 0.000 1.038 98 K CA 0.985 57.281 56.287 0.015 0.000 0.986 98 K CB 0.024 32.531 32.500 0.012 0.000 0.782 98 K HN 0.605 nan 8.250 nan 0.000 0.485 99 E N 0.427 120.641 120.200 0.023 0.000 2.501 99 E HA 0.131 4.481 4.350 -0.000 0.000 0.201 99 E C -0.259 176.359 176.600 0.030 0.000 1.016 99 E CA -0.214 56.202 56.400 0.026 0.000 0.920 99 E CB 0.443 30.162 29.700 0.031 0.000 1.023 99 E HN 0.191 nan 8.360 nan 0.000 0.474 100 I N 4.406 124.994 120.570 0.031 0.000 2.618 100 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 100 I C -1.758 174.376 176.117 0.028 0.000 1.146 100 I CA -1.611 59.710 61.300 0.035 0.000 1.425 100 I CB 0.101 38.123 38.000 0.036 0.000 1.383 100 I HN -0.117 nan 8.210 nan 0.000 0.562 101 P HA 0.238 nan 4.420 nan 0.000 0.281 101 P C -1.056 176.257 177.300 0.020 0.000 1.249 101 P CA -0.685 62.428 63.100 0.023 0.000 0.810 101 P CB 0.752 32.469 31.700 0.028 0.000 1.008 102 R N 1.199 121.701 120.500 0.004 0.000 2.755 102 R HA 0.309 4.649 4.340 -0.000 0.000 0.268 102 R C -0.361 175.925 176.300 -0.024 0.000 1.295 102 R CA -0.733 55.364 56.100 -0.005 0.000 1.379 102 R CB 0.183 30.474 30.300 -0.015 0.000 1.170 102 R HN 0.262 nan 8.270 nan 0.000 0.584 103 V N 4.263 124.175 119.914 -0.002 0.000 2.486 103 V HA -0.106 4.014 4.120 -0.000 0.000 0.290 103 V C 1.136 177.155 176.094 -0.124 0.000 0.991 103 V CA 0.304 62.590 62.300 -0.023 0.000 1.142 103 V CB -0.305 31.570 31.823 0.087 0.000 0.926 103 V HN 0.791 nan 8.190 nan 0.000 0.472 104 R N 3.749 124.082 120.500 -0.279 0.000 3.267 104 R HA -0.190 4.149 4.340 -0.000 0.000 0.254 104 R C 0.971 177.137 176.300 -0.223 0.000 0.993 104 R CA 0.681 56.542 56.100 -0.398 0.000 0.670 104 R CB -1.365 28.569 30.300 -0.610 0.000 1.125 104 R HN 0.854 nan 8.270 nan 0.000 0.434 105 R N -1.085 119.323 120.500 -0.155 0.000 3.722 105 R HA -0.300 4.040 4.340 -0.000 0.000 0.284 105 R C 1.217 177.475 176.300 -0.071 0.000 1.165 105 R CA 2.381 58.421 56.100 -0.101 0.000 0.779 105 R CB -1.663 28.574 30.300 -0.105 0.000 1.179 105 R HN 1.081 nan 8.270 nan 0.000 0.491 106 G N -2.059 106.707 108.800 -0.058 0.000 2.254 106 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.225 106 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.225 106 G C 0.733 175.626 174.900 -0.011 0.000 1.003 106 G CA 0.137 45.224 45.100 -0.022 0.000 0.622 106 G HN 0.296 nan 8.290 nan 0.000 0.507 107 L N 1.139 122.335 121.223 -0.044 0.000 2.465 107 L HA 0.333 4.673 4.340 -0.000 0.000 0.224 107 L C 1.876 178.785 176.870 0.066 0.000 1.145 107 L CA 0.955 55.784 54.840 -0.019 0.000 0.834 107 L CB -0.600 41.416 42.059 -0.071 0.000 0.944 107 L HN 0.476 nan 8.230 nan 0.000 0.451 108 G N 0.094 108.934 108.800 0.066 0.000 3.075 108 G HA2 0.730 4.690 3.960 -0.000 0.000 0.253 108 G HA3 0.730 4.690 3.960 -0.000 0.000 0.253 108 G C -0.784 174.255 174.900 0.233 0.000 1.353 108 G CA -0.429 44.817 45.100 0.244 0.000 1.051 108 G HN 0.082 nan 8.290 nan 0.000 0.553 109 I N -4.258 116.479 120.570 0.278 0.000 3.263 109 I HA 0.881 5.051 4.170 -0.000 0.000 0.314 109 I C -0.986 175.229 176.117 0.163 0.000 1.269 109 I CA -1.551 59.873 61.300 0.206 0.000 0.942 109 I CB 2.063 40.218 38.000 0.258 0.000 1.305 109 I HN 0.908 nan 8.210 nan 0.000 0.474 110 A N 2.710 125.604 122.820 0.123 0.000 2.486 110 A HA 0.837 5.157 4.320 -0.000 0.000 0.300 110 A C -1.231 176.406 177.584 0.087 0.000 1.048 110 A CA -0.543 51.552 52.037 0.096 0.000 0.696 110 A CB 1.543 20.593 19.000 0.083 0.000 1.278 110 A HN 0.658 nan 8.150 nan 0.000 0.405 111 I N 3.640 124.254 120.570 0.074 0.000 2.382 111 I HA 0.313 4.483 4.170 -0.000 0.000 0.285 111 I C -0.519 175.650 176.117 0.087 0.000 1.007 111 I CA -0.271 61.076 61.300 0.078 0.000 1.142 111 I CB 1.017 39.053 38.000 0.060 0.000 1.289 111 I HN 0.507 nan 8.210 nan 0.000 0.453 112 L N 3.774 125.052 121.223 0.091 0.000 2.365 112 L HA 0.587 4.927 4.340 -0.000 0.000 0.267 112 L C 0.255 177.193 176.870 0.113 0.000 1.033 112 L CA -0.677 54.223 54.840 0.100 0.000 0.802 112 L CB 1.539 43.649 42.059 0.084 0.000 1.267 112 L HN 0.459 nan 8.230 nan 0.000 0.457 113 S N 0.403 116.172 115.700 0.116 0.000 2.640 113 S HA 0.556 5.026 4.470 -0.000 0.000 0.320 113 S C -0.306 174.319 174.600 0.041 0.000 1.097 113 S CA -0.495 57.757 58.200 0.087 0.000 1.092 113 S CB 0.734 63.986 63.200 0.087 0.000 0.988 113 S HN 0.782 nan 8.310 nan 0.000 0.470 114 T N 1.070 115.636 114.554 0.020 0.000 2.938 114 T HA 0.465 4.815 4.350 -0.000 0.000 0.285 114 T C 1.237 175.922 174.700 -0.025 0.000 1.028 114 T CA -0.167 61.933 62.100 0.000 0.000 1.005 114 T CB 1.105 69.980 68.868 0.012 0.000 1.157 114 T HN 0.635 nan 8.240 nan 0.000 0.550 115 S N -0.560 115.120 115.700 -0.033 0.000 2.607 115 S HA 0.075 4.545 4.470 -0.000 0.000 0.224 115 S C 1.150 175.734 174.600 -0.026 0.000 0.969 115 S CA -0.174 58.001 58.200 -0.040 0.000 0.927 115 S CB -0.370 62.803 63.200 -0.044 0.000 0.772 115 S HN 0.598 nan 8.310 nan 0.000 0.533 116 K N 1.235 121.626 120.400 -0.014 0.000 2.358 116 K HA 0.366 4.686 4.320 -0.000 0.000 0.197 116 K C 1.040 177.641 176.600 0.001 0.000 1.025 116 K CA 0.575 56.859 56.287 -0.004 0.000 1.104 116 K CB 0.359 32.861 32.500 0.003 0.000 0.855 116 K HN 0.553 nan 8.250 nan 0.000 0.531 117 G N 0.514 109.312 108.800 -0.004 0.000 2.541 117 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.686 117 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.686 117 G C -0.750 174.168 174.900 0.029 0.000 1.286 117 G CA -0.847 44.256 45.100 0.005 0.000 0.894 117 G HN -0.118 nan 8.290 nan 0.000 0.575 118 V N 1.308 121.255 119.914 0.055 0.000 2.434 118 V HA 0.383 4.503 4.120 -0.000 0.000 0.281 118 V C 1.045 177.189 176.094 0.084 0.000 1.005 118 V CA 0.605 62.965 62.300 0.099 0.000 1.089 118 V CB -0.385 31.537 31.823 0.164 0.000 0.978 118 V HN 0.637 nan 8.190 nan 0.000 0.474 119 L N 4.178 125.448 121.223 0.078 0.000 2.309 119 L HA 0.690 5.030 4.340 -0.000 0.000 0.261 119 L C 0.503 177.419 176.870 0.076 0.000 1.021 119 L CA -0.815 54.066 54.840 0.069 0.000 0.823 119 L CB 2.393 44.484 42.059 0.054 0.000 1.366 119 L HN 0.621 nan 8.230 nan 0.000 0.423 120 T N -3.943 110.655 114.554 0.074 0.000 2.847 120 T HA 0.074 4.424 4.350 -0.000 0.000 0.279 120 T C 0.849 175.591 174.700 0.071 0.000 0.984 120 T CA -0.330 61.820 62.100 0.083 0.000 0.988 120 T CB 0.955 69.876 68.868 0.088 0.000 1.040 120 T HN 0.796 nan 8.240 nan 0.000 0.528 121 D N 0.394 120.839 120.400 0.074 0.000 2.263 121 D HA -0.174 4.466 4.640 -0.000 0.000 0.208 121 D C 1.668 177.997 176.300 0.048 0.000 0.971 121 D CA 0.851 54.887 54.000 0.060 0.000 0.867 121 D CB -0.032 40.804 40.800 0.060 0.000 0.929 121 D HN 0.582 nan 8.370 nan 0.000 0.492 122 R N 0.437 120.966 120.500 0.048 0.000 2.090 122 R HA 0.045 4.385 4.340 -0.000 0.000 0.219 122 R C 2.383 178.704 176.300 0.034 0.000 1.100 122 R CA 0.643 56.765 56.100 0.037 0.000 0.991 122 R CB 0.004 30.324 30.300 0.035 0.000 0.893 122 R HN 0.319 nan 8.270 nan 0.000 0.443 123 E N 1.364 121.588 120.200 0.040 0.000 2.017 123 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 123 E C 2.141 178.760 176.600 0.033 0.000 0.997 123 E CA 1.272 57.693 56.400 0.036 0.000 0.804 123 E CB -0.234 29.491 29.700 0.042 0.000 0.757 123 E HN 0.277 nan 8.360 nan 0.000 0.448 124 A N 1.635 124.478 122.820 0.038 0.000 1.927 124 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 124 A C 2.154 179.755 177.584 0.027 0.000 1.185 124 A CA 1.993 54.050 52.037 0.034 0.000 0.639 124 A CB -0.600 18.425 19.000 0.041 0.000 0.820 124 A HN 0.103 nan 8.150 nan 0.000 0.451 125 R N -0.474 120.043 120.500 0.028 0.000 2.092 125 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 125 R C 2.321 178.632 176.300 0.018 0.000 1.119 125 R CA 1.719 57.833 56.100 0.022 0.000 0.970 125 R CB -0.225 30.089 30.300 0.022 0.000 0.864 125 R HN 0.617 nan 8.270 nan 0.000 0.440 126 K N 0.603 121.015 120.400 0.019 0.000 1.991 126 K HA -0.121 4.199 4.320 -0.000 0.000 0.212 126 K C 1.502 178.110 176.600 0.014 0.000 1.049 126 K CA 1.501 57.797 56.287 0.016 0.000 0.932 126 K CB -0.133 32.378 32.500 0.018 0.000 0.717 126 K HN 0.213 nan 8.250 nan 0.000 0.441 127 L N 1.044 122.276 121.223 0.015 0.000 2.675 127 L HA 0.129 4.469 4.340 -0.000 0.000 0.239 127 L C 0.697 177.574 176.870 0.011 0.000 1.151 127 L CA 0.276 55.123 54.840 0.012 0.000 0.905 127 L CB -0.964 41.103 42.059 0.013 0.000 1.057 127 L HN 0.509 nan 8.230 nan 0.000 0.435 128 G N 1.873 110.680 108.800 0.012 0.000 2.395 128 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.292 128 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.292 128 G C 0.013 174.919 174.900 0.009 0.000 0.953 128 G CA 0.589 45.695 45.100 0.010 0.000 1.207 128 G HN 0.415 nan 8.290 nan 0.000 0.503 129 V N -2.233 117.688 119.914 0.013 0.000 3.188 129 V HA 1.062 5.182 4.120 -0.000 0.000 0.305 129 V C 0.497 176.602 176.094 0.018 0.000 1.232 129 V CA -0.149 62.157 62.300 0.011 0.000 1.043 129 V CB 1.754 33.580 31.823 0.006 0.000 1.068 129 V HN 1.403 nan 8.190 nan 0.000 0.439 130 G N -1.097 107.713 108.800 0.017 0.000 3.140 130 G HA2 1.014 4.974 3.960 -0.000 0.000 0.271 130 G HA3 1.014 4.974 3.960 -0.000 0.000 0.271 130 G C -0.143 174.775 174.900 0.030 0.000 1.370 130 G CA -0.260 44.859 45.100 0.031 0.000 1.014 130 G HN 1.958 nan 8.290 nan 0.000 0.541 131 G N -1.409 107.427 108.800 0.060 0.000 2.452 131 G HA2 0.359 4.319 3.960 -0.000 0.000 0.224 131 G HA3 0.359 4.319 3.960 -0.000 0.000 0.224 131 G C -1.349 173.671 174.900 0.200 0.000 1.208 131 G CA -0.397 44.746 45.100 0.071 0.000 0.946 131 G HN 0.688 nan 8.290 nan 0.000 0.481 132 E N 0.291 120.645 120.200 0.256 0.000 2.259 132 E HA 0.392 4.742 4.350 -0.000 0.000 0.281 132 E C -0.202 176.502 176.600 0.173 0.000 1.037 132 E CA -0.450 56.159 56.400 0.348 0.000 0.854 132 E CB 0.803 30.722 29.700 0.365 0.000 1.051 132 E HN 0.378 nan 8.360 nan 0.000 0.409 133 L N 7.367 128.657 121.223 0.112 0.000 2.385 133 L HA 0.127 4.467 4.340 -0.000 0.000 0.285 133 L C 0.986 177.891 176.870 0.058 0.000 1.125 133 L CA -0.197 54.688 54.840 0.075 0.000 0.890 133 L CB 0.230 42.318 42.059 0.049 0.000 1.251 133 L HN 0.851 nan 8.230 nan 0.000 0.445 134 I N 3.277 123.896 120.570 0.080 0.000 2.133 134 I HA -0.192 3.978 4.170 -0.000 0.000 0.238 134 I C 1.063 177.189 176.117 0.015 0.000 1.074 134 I CA 1.031 62.369 61.300 0.064 0.000 1.342 134 I CB -0.022 38.033 38.000 0.092 0.000 1.053 134 I HN 0.694 nan 8.210 nan 0.000 0.404 135 C N -1.992 117.318 119.300 0.015 0.000 3.292 135 C HA 0.661 5.121 4.460 -0.000 0.000 0.369 135 C C -0.665 174.342 174.990 0.027 0.000 1.664 135 C CA -0.855 58.161 59.018 -0.003 0.000 1.204 135 C CB 1.642 29.349 27.740 -0.054 0.000 1.978 135 C HN 0.380 nan 8.230 nan 0.000 0.435 136 E N -0.113 120.106 120.200 0.031 0.000 2.314 136 E HA 0.772 5.122 4.350 -0.000 0.000 0.272 136 E C -1.886 174.736 176.600 0.038 0.000 0.884 136 E CA -0.516 55.943 56.400 0.099 0.000 0.753 136 E CB 2.423 32.230 29.700 0.179 0.000 1.213 136 E HN 0.739 nan 8.360 nan 0.000 0.432 137 V N 4.704 124.644 119.914 0.045 0.000 2.752 137 V HA 0.578 4.698 4.120 -0.000 0.000 0.302 137 V C -0.850 175.245 176.094 0.000 0.000 1.133 137 V CA -0.770 61.410 62.300 -0.201 0.000 0.919 137 V CB 1.231 32.732 31.823 -0.538 0.000 1.026 137 V HN 0.712 nan 8.190 nan 0.000 0.429 138 W N 0.000 121.246 121.300 -0.089 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.392 57.345 0.078 0.000 1.226 138 W CB 0.000 29.464 29.460 0.006 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535