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 2uua_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 L N 3.704 124.920 121.223 -0.013 0.000 2.380 2 L HA 0.278 4.618 4.340 -0.000 0.000 0.273 2 L C 1.615 178.476 176.870 -0.015 0.000 1.138 2 L CA 0.074 54.904 54.840 -0.017 0.000 0.832 2 L CB 1.257 43.302 42.059 -0.024 0.000 1.124 2 L HN 0.932 nan 8.230 nan 0.000 0.454 3 T N -2.335 112.210 114.554 -0.016 0.000 2.942 3 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 3 T C 0.465 175.157 174.700 -0.013 0.000 1.062 3 T CA 0.733 62.825 62.100 -0.013 0.000 1.139 3 T CB -0.034 68.826 68.868 -0.014 0.000 0.883 3 T HN 0.600 nan 8.240 nan 0.000 0.468 4 D N 1.238 121.626 120.400 -0.021 0.000 2.381 4 D HA 0.370 5.010 4.640 -0.000 0.000 0.245 4 D C -2.416 173.860 176.300 -0.040 0.000 1.297 4 D CA -2.157 51.829 54.000 -0.023 0.000 0.931 4 D CB 1.473 42.257 40.800 -0.026 0.000 1.334 4 D HN -0.105 nan 8.370 nan 0.000 0.535 5 P HA -0.162 nan 4.420 nan 0.000 0.219 5 P C 1.325 178.563 177.300 -0.103 0.000 1.144 5 P CA 0.683 63.745 63.100 -0.063 0.000 0.806 5 P CB 0.243 31.913 31.700 -0.050 0.000 0.771 6 I N -0.799 119.704 120.570 -0.112 0.000 2.277 6 I HA -0.086 4.084 4.170 -0.000 0.000 0.243 6 I C 2.259 178.288 176.117 -0.147 0.000 1.094 6 I CA 1.297 62.489 61.300 -0.179 0.000 1.393 6 I CB -1.879 36.001 38.000 -0.199 0.000 1.078 6 I HN -0.087 nan 8.210 nan 0.000 0.417 7 A N 0.686 123.442 122.820 -0.107 0.000 1.940 7 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 7 A C 2.085 179.609 177.584 -0.099 0.000 1.176 7 A CA 2.305 54.282 52.037 -0.101 0.000 0.631 7 A CB -0.894 18.060 19.000 -0.076 0.000 0.814 7 A HN 0.456 nan 8.150 nan 0.000 0.446 8 D N -0.737 119.611 120.400 -0.086 0.000 2.092 8 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 8 D C 1.981 178.228 176.300 -0.088 0.000 0.994 8 D CA 1.979 55.934 54.000 -0.075 0.000 0.828 8 D CB -0.226 40.538 40.800 -0.061 0.000 0.963 8 D HN 0.493 nan 8.370 nan 0.000 0.450 9 M N -0.222 119.312 119.600 -0.111 0.000 2.066 9 M HA -0.151 4.329 4.480 -0.000 0.000 0.259 9 M C 2.087 178.307 176.300 -0.134 0.000 1.074 9 M CA 1.478 56.705 55.300 -0.123 0.000 1.114 9 M CB -0.311 32.194 32.600 -0.159 0.000 1.306 9 M HN 0.112 nan 8.290 nan 0.000 0.411 10 L N -0.163 120.966 121.223 -0.157 0.000 2.085 10 L HA -0.300 4.040 4.340 -0.000 0.000 0.218 10 L C 2.409 179.186 176.870 -0.156 0.000 1.080 10 L CA 2.060 56.796 54.840 -0.173 0.000 0.776 10 L CB -1.441 40.507 42.059 -0.184 0.000 0.891 10 L HN 0.484 nan 8.230 nan 0.000 0.437 11 T N -1.233 113.244 114.554 -0.127 0.000 2.770 11 T HA -0.126 4.224 4.350 -0.000 0.000 0.263 11 T C 2.026 176.669 174.700 -0.095 0.000 1.039 11 T CA 0.976 63.011 62.100 -0.108 0.000 1.142 11 T CB -0.058 68.758 68.868 -0.087 0.000 0.868 11 T HN 0.230 nan 8.240 nan 0.000 0.435 12 R N 0.470 120.920 120.500 -0.083 0.000 2.096 12 R HA -0.058 4.282 4.340 -0.000 0.000 0.240 12 R C 2.331 178.584 176.300 -0.079 0.000 1.139 12 R CA 1.503 57.562 56.100 -0.068 0.000 0.952 12 R CB -0.515 29.752 30.300 -0.055 0.000 0.854 12 R HN 0.420 nan 8.270 nan 0.000 0.436 13 I N -0.231 120.279 120.570 -0.100 0.000 2.179 13 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 13 I C 2.712 178.755 176.117 -0.123 0.000 1.088 13 I CA 1.181 62.414 61.300 -0.112 0.000 1.357 13 I CB -0.317 37.600 38.000 -0.138 0.000 1.051 13 I HN 0.178 nan 8.210 nan 0.000 0.409 14 R N 1.143 121.560 120.500 -0.137 0.000 2.080 14 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 14 R C 2.251 178.484 176.300 -0.112 0.000 1.137 14 R CA 2.036 58.051 56.100 -0.142 0.000 0.943 14 R CB -0.188 30.025 30.300 -0.144 0.000 0.846 14 R HN 0.358 nan 8.270 nan 0.000 0.431 15 N N 0.613 119.258 118.700 -0.092 0.000 2.025 15 N HA -0.197 4.543 4.740 -0.000 0.000 0.194 15 N C 1.737 177.206 175.510 -0.068 0.000 1.044 15 N CA 1.761 54.767 53.050 -0.074 0.000 0.851 15 N CB -0.784 37.668 38.487 -0.058 0.000 1.036 15 N HN 0.333 nan 8.380 nan 0.000 0.422 16 A N 0.778 123.566 122.820 -0.054 0.000 1.903 16 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 16 A C 2.431 180.012 177.584 -0.005 0.000 1.191 16 A CA 3.120 55.143 52.037 -0.024 0.000 0.638 16 A CB -1.537 17.453 19.000 -0.017 0.000 0.823 16 A HN 0.607 nan 8.150 nan 0.000 0.451 17 T N -2.597 111.941 114.554 -0.027 0.000 2.759 17 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 17 T C 1.857 176.430 174.700 -0.211 0.000 1.042 17 T CA 1.562 63.671 62.100 0.016 0.000 1.140 17 T CB -0.326 68.488 68.868 -0.089 0.000 0.864 17 T HN 0.338 nan 8.240 nan 0.000 0.455 18 R N 1.325 121.689 120.500 -0.227 0.000 2.241 18 R HA 0.088 4.428 4.340 -0.000 0.000 0.224 18 R C 2.127 178.245 176.300 -0.303 0.000 1.101 18 R CA 0.931 56.850 56.100 -0.301 0.000 0.995 18 R CB -0.682 29.528 30.300 -0.150 0.000 0.870 18 R HN 0.650 nan 8.270 nan 0.000 0.463 19 V N -4.423 115.380 119.914 -0.184 0.000 3.214 19 V HA 0.232 4.352 4.120 -0.000 0.000 0.330 19 V C -0.412 175.710 176.094 0.046 0.000 1.403 19 V CA -0.732 61.550 62.300 -0.031 0.000 1.143 19 V CB -0.959 30.863 31.823 -0.000 0.000 1.098 19 V HN 0.349 nan 8.190 nan 0.000 0.463 20 Y N -0.361 119.894 120.300 -0.075 0.000 3.721 20 Y HA -0.246 4.304 4.550 -0.000 0.000 0.218 20 Y C 1.250 177.065 175.900 -0.142 0.000 1.188 20 Y CA 0.870 58.776 58.100 -0.322 0.000 1.607 20 Y CB -1.923 36.232 38.460 -0.508 0.000 1.496 20 Y HN 0.437 nan 8.280 nan 0.000 0.626 21 K N 0.664 121.144 120.400 0.134 0.000 2.344 21 K HA -0.070 4.250 4.320 -0.000 0.000 0.260 21 K C 1.411 178.148 176.600 0.228 0.000 0.988 21 K CA 0.369 56.734 56.287 0.130 0.000 0.909 21 K CB 0.503 33.052 32.500 0.082 0.000 0.968 21 K HN 0.534 nan 8.250 nan 0.000 0.505 22 E N 0.459 120.762 120.200 0.172 0.000 2.038 22 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 22 E C 0.737 177.453 176.600 0.194 0.000 0.967 22 E CA 0.614 57.150 56.400 0.227 0.000 0.816 22 E CB 0.278 30.090 29.700 0.186 0.000 0.784 22 E HN 0.641 nan 8.360 nan 0.000 0.456 23 S N -1.406 114.341 115.700 0.077 0.000 2.753 23 S HA 0.565 5.035 4.470 -0.000 0.000 0.302 23 S C -0.227 174.315 174.600 -0.096 0.000 1.104 23 S CA -0.176 57.947 58.200 -0.128 0.000 0.968 23 S CB 1.959 64.931 63.200 -0.380 0.000 1.278 23 S HN 0.142 nan 8.310 nan 0.000 0.549 24 T N 0.198 114.655 114.554 -0.161 0.000 3.401 24 T HA 0.345 4.695 4.350 -0.000 0.000 0.405 24 T C -2.497 172.143 174.700 -0.099 0.000 1.688 24 T CA -0.608 61.434 62.100 -0.097 0.000 1.143 24 T CB 0.889 69.719 68.868 -0.063 0.000 1.526 24 T HN 0.624 nan 8.240 nan 0.000 0.472 25 D N 1.543 121.905 120.400 -0.063 0.000 2.340 25 D HA 0.678 5.318 4.640 -0.000 0.000 0.251 25 D C -0.159 176.198 176.300 0.095 0.000 1.080 25 D CA -0.122 53.882 54.000 0.007 0.000 0.971 25 D CB 1.862 42.622 40.800 -0.066 0.000 1.137 25 D HN 0.718 nan 8.370 nan 0.000 0.475 26 V N -0.876 119.172 119.914 0.224 0.000 2.789 26 V HA 0.400 4.520 4.120 -0.000 0.000 0.300 26 V C -3.034 173.100 176.094 0.066 0.000 1.184 26 V CA -2.080 60.308 62.300 0.148 0.000 0.930 26 V CB 2.375 34.197 31.823 -0.002 0.000 1.041 26 V HN 0.260 nan 8.190 nan 0.000 0.430 27 P HA 0.252 nan 4.420 nan 0.000 0.260 27 P C -0.097 177.011 177.300 -0.320 0.000 1.172 27 P CA 0.808 63.551 63.100 -0.595 0.000 0.760 27 P CB 0.458 31.939 31.700 -0.365 0.000 0.773 28 A N 3.614 126.241 122.820 -0.323 0.000 2.340 28 A HA 0.595 4.915 4.320 -0.000 0.000 0.268 28 A C 0.249 177.766 177.584 -0.112 0.000 1.100 28 A CA 0.126 52.072 52.037 -0.153 0.000 0.803 28 A CB 0.151 19.102 19.000 -0.081 0.000 1.043 28 A HN 0.570 nan 8.150 nan 0.000 0.488 29 S N 1.332 116.989 115.700 -0.070 0.000 2.533 29 S HA 0.476 4.946 4.470 -0.000 0.000 0.271 29 S C 0.453 175.057 174.600 0.007 0.000 1.143 29 S CA -0.831 57.354 58.200 -0.025 0.000 0.891 29 S CB 1.372 64.563 63.200 -0.016 0.000 1.105 29 S HN 0.706 nan 8.310 nan 0.000 0.468 30 R N 0.158 120.686 120.500 0.047 0.000 2.094 30 R HA -0.075 4.265 4.340 -0.000 0.000 0.239 30 R C 1.880 178.252 176.300 0.120 0.000 1.137 30 R CA 2.037 58.179 56.100 0.070 0.000 0.943 30 R CB -0.600 29.742 30.300 0.071 0.000 0.850 30 R HN 0.657 nan 8.270 nan 0.000 0.433 31 F N 2.210 122.139 119.950 -0.036 0.000 2.065 31 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 31 F C 2.099 177.861 175.800 -0.064 0.000 1.112 31 F CA 1.646 59.622 58.000 -0.040 0.000 1.212 31 F CB -0.557 38.424 39.000 -0.032 0.000 0.975 31 F HN -0.145 nan 8.300 nan 0.000 0.476 32 K N 0.029 120.320 120.400 -0.180 0.000 2.074 32 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 32 K C 2.243 178.680 176.600 -0.271 0.000 1.048 32 K CA 1.918 58.009 56.287 -0.325 0.000 0.926 32 K CB -0.338 32.027 32.500 -0.225 0.000 0.713 32 K HN 0.444 nan 8.250 nan 0.000 0.444 33 E N 0.292 120.383 120.200 -0.181 0.000 2.051 33 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 33 E C 1.814 178.278 176.600 -0.227 0.000 0.991 33 E CA 1.355 57.598 56.400 -0.262 0.000 0.799 33 E CB 0.057 29.711 29.700 -0.077 0.000 0.748 33 E HN 0.163 nan 8.360 nan 0.000 0.449 34 E N 0.509 120.679 120.200 -0.050 0.000 2.130 34 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 34 E C 1.830 178.414 176.600 -0.027 0.000 0.998 34 E CA 1.271 57.685 56.400 0.024 0.000 0.806 34 E CB -0.143 29.651 29.700 0.156 0.000 0.738 34 E HN 0.407 nan 8.360 nan 0.000 0.459 35 I N -0.363 120.136 120.570 -0.118 0.000 2.202 35 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 35 I C 2.233 178.263 176.117 -0.145 0.000 1.091 35 I CA 0.773 61.990 61.300 -0.139 0.000 1.368 35 I CB -0.413 37.430 38.000 -0.262 0.000 1.058 35 I HN 0.094 nan 8.210 nan 0.000 0.410 36 L N 0.407 121.470 121.223 -0.267 0.000 2.043 36 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 36 L C 2.839 179.624 176.870 -0.142 0.000 1.075 36 L CA 1.432 56.089 54.840 -0.305 0.000 0.752 36 L CB -0.718 40.903 42.059 -0.730 0.000 0.891 36 L HN 0.216 nan 8.230 nan 0.000 0.432 37 R N 0.213 120.639 120.500 -0.123 0.000 2.113 37 R HA -0.226 4.114 4.340 -0.000 0.000 0.244 37 R C 2.260 178.611 176.300 0.085 0.000 1.142 37 R CA 1.940 58.093 56.100 0.087 0.000 0.953 37 R CB -0.416 29.939 30.300 0.092 0.000 0.860 37 R HN 0.388 nan 8.270 nan 0.000 0.438 38 I N 0.485 121.087 120.570 0.054 0.000 2.202 38 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 38 I C 2.220 178.406 176.117 0.116 0.000 1.091 38 I CA 0.711 62.058 61.300 0.079 0.000 1.368 38 I CB -0.322 37.724 38.000 0.076 0.000 1.058 38 I HN 0.184 nan 8.210 nan 0.000 0.410 39 L N 0.974 122.268 121.223 0.118 0.000 2.021 39 L HA -0.281 4.059 4.340 -0.000 0.000 0.215 39 L C 2.856 179.834 176.870 0.180 0.000 1.074 39 L CA 2.480 57.445 54.840 0.207 0.000 0.760 39 L CB -1.789 40.332 42.059 0.104 0.000 0.889 39 L HN 0.277 nan 8.230 nan 0.000 0.433 40 A N -0.464 122.440 122.820 0.139 0.000 1.845 40 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 40 A C 2.515 180.146 177.584 0.077 0.000 1.195 40 A CA 1.778 53.896 52.037 0.135 0.000 0.616 40 A CB -0.643 18.477 19.000 0.200 0.000 0.832 40 A HN 0.365 nan 8.150 nan 0.000 0.443 41 R N -0.425 120.119 120.500 0.074 0.000 2.112 41 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 41 R C 1.708 177.999 176.300 -0.014 0.000 1.137 41 R CA 1.930 58.052 56.100 0.037 0.000 0.944 41 R CB -0.286 30.042 30.300 0.047 0.000 0.857 41 R HN 0.458 nan 8.270 nan 0.000 0.435 42 E N -0.468 119.713 120.200 -0.031 0.000 2.409 42 E HA -0.027 4.323 4.350 -0.000 0.000 0.198 42 E C 0.633 177.027 176.600 -0.343 0.000 1.024 42 E CA 0.958 57.253 56.400 -0.176 0.000 0.861 42 E CB -0.068 29.535 29.700 -0.161 0.000 0.788 42 E HN 0.643 nan 8.360 nan 0.000 0.521 43 G N 1.048 109.741 108.800 -0.179 0.000 2.385 43 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.294 43 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.294 43 G C 0.159 174.928 174.900 -0.219 0.000 1.070 43 G CA 0.219 45.227 45.100 -0.154 0.000 1.172 43 G HN 0.221 nan 8.290 nan 0.000 0.516 44 F N -0.445 119.514 119.950 0.015 0.000 2.711 44 F HA 0.392 4.919 4.527 -0.000 0.000 0.296 44 F C 1.638 177.410 175.800 -0.047 0.000 1.096 44 F CA 0.334 58.329 58.000 -0.009 0.000 1.280 44 F CB 0.355 39.348 39.000 -0.011 0.000 1.060 44 F HN 0.516 nan 8.300 nan 0.000 0.608 45 I N -3.442 117.228 120.570 0.165 0.000 3.002 45 I HA 0.418 4.588 4.170 -0.000 0.000 0.310 45 I C 0.710 176.885 176.117 0.097 0.000 1.087 45 I CA -0.884 60.473 61.300 0.095 0.000 1.017 45 I CB 2.287 40.349 38.000 0.104 0.000 1.226 45 I HN -0.229 nan 8.210 nan 0.000 0.443 46 K N 1.952 122.418 120.400 0.110 0.000 2.103 46 K HA 0.318 4.638 4.320 -0.000 0.000 0.204 46 K C 0.731 177.407 176.600 0.126 0.000 1.052 46 K CA 1.015 57.364 56.287 0.104 0.000 0.945 46 K CB -0.080 32.488 32.500 0.113 0.000 0.722 46 K HN 0.979 nan 8.250 nan 0.000 0.443 47 G N -0.623 108.302 108.800 0.209 0.000 2.359 47 G HA2 0.170 4.130 3.960 -0.000 0.000 0.293 47 G HA3 0.170 4.130 3.960 -0.000 0.000 0.293 47 G C -1.828 173.308 174.900 0.393 0.000 1.300 47 G CA -0.673 44.576 45.100 0.249 0.000 0.888 47 G HN 0.180 nan 8.290 nan 0.000 0.541 48 Y N -1.114 119.295 120.300 0.183 0.000 2.876 48 Y HA 0.913 5.463 4.550 -0.000 0.000 0.317 48 Y C -0.490 175.522 175.900 0.187 0.000 1.369 48 Y CA -0.325 57.879 58.100 0.173 0.000 1.101 48 Y CB 1.710 40.209 38.460 0.065 0.000 1.346 48 Y HN 1.114 nan 8.280 nan 0.000 0.505 49 E N -0.086 120.149 120.200 0.058 0.000 2.419 49 E HA 0.382 4.732 4.350 -0.000 0.000 0.285 49 E C -1.882 174.794 176.600 0.128 0.000 1.079 49 E CA -1.213 55.140 56.400 -0.078 0.000 0.864 49 E CB 0.917 30.634 29.700 0.029 0.000 1.216 49 E HN 0.630 nan 8.360 nan 0.000 0.428 50 R N 0.348 120.908 120.500 0.099 0.000 2.774 50 R HA 0.664 5.004 4.340 -0.000 0.000 0.269 50 R C 0.103 176.467 176.300 0.106 0.000 1.068 50 R CA 0.295 56.472 56.100 0.128 0.000 1.180 50 R CB 0.955 31.315 30.300 0.101 0.000 1.077 50 R HN 0.614 nan 8.270 nan 0.000 0.513 51 V N -2.834 117.150 119.914 0.118 0.000 3.279 51 V HA 0.491 4.611 4.120 -0.000 0.000 0.296 51 V C -1.567 174.604 176.094 0.128 0.000 1.470 51 V CA -1.071 61.292 62.300 0.106 0.000 1.065 51 V CB 2.729 34.611 31.823 0.098 0.000 1.124 51 V HN 0.598 nan 8.190 nan 0.000 0.461 52 D N 0.838 121.299 120.400 0.103 0.000 2.400 52 D HA 0.548 5.188 4.640 -0.000 0.000 0.272 52 D C -0.534 175.818 176.300 0.087 0.000 1.220 52 D CA -0.058 54.013 54.000 0.118 0.000 0.897 52 D CB 1.511 42.358 40.800 0.080 0.000 1.134 52 D HN 0.650 nan 8.370 nan 0.000 0.507 53 V N 2.425 122.392 119.914 0.088 0.000 2.415 53 V HA 0.093 4.213 4.120 -0.000 0.000 0.267 53 V C 0.727 176.837 176.094 0.026 0.000 1.042 53 V CA -0.169 62.094 62.300 -0.061 0.000 1.000 53 V CB 0.492 32.067 31.823 -0.413 0.000 1.015 53 V HN 0.715 nan 8.190 nan 0.000 0.478 54 D N 4.754 125.164 120.400 0.016 0.000 2.716 54 D HA -0.162 4.478 4.640 -0.000 0.000 0.239 54 D C 1.128 177.465 176.300 0.062 0.000 1.125 54 D CA 1.427 55.448 54.000 0.034 0.000 0.681 54 D CB -1.126 39.694 40.800 0.032 0.000 1.070 54 D HN 1.402 nan 8.370 nan 0.000 0.432 55 G N -0.078 108.758 108.800 0.061 0.000 2.233 55 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.270 55 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.270 55 G C 0.220 175.167 174.900 0.079 0.000 1.011 55 G CA 0.920 46.057 45.100 0.060 0.000 0.762 55 G HN 0.563 nan 8.290 nan 0.000 0.511 56 K N 0.587 121.067 120.400 0.132 0.000 2.345 56 K HA 0.547 4.867 4.320 -0.000 0.000 0.255 56 K C -2.286 174.432 176.600 0.197 0.000 0.934 56 K CA -2.357 54.017 56.287 0.145 0.000 0.801 56 K CB 2.512 35.137 32.500 0.209 0.000 1.137 56 K HN -0.012 nan 8.250 nan 0.000 0.424 57 P HA 0.041 nan 4.420 nan 0.000 0.270 57 P C -1.070 176.162 177.300 -0.114 0.000 1.242 57 P CA 0.154 63.270 63.100 0.026 0.000 0.768 57 P CB 0.336 32.024 31.700 -0.020 0.000 0.820 58 Y N 2.211 122.521 120.300 0.017 0.000 2.773 58 Y HA 0.573 5.123 4.550 -0.000 0.000 0.323 58 Y C 0.385 176.301 175.900 0.026 0.000 1.183 58 Y CA -1.027 57.078 58.100 0.008 0.000 1.144 58 Y CB 1.515 39.972 38.460 -0.005 0.000 1.340 58 Y HN 0.102 nan 8.280 nan 0.000 0.531 59 L N 2.110 123.450 121.223 0.194 0.000 2.471 59 L HA 0.486 4.826 4.340 -0.000 0.000 0.263 59 L C -0.687 176.238 176.870 0.092 0.000 0.985 59 L CA -0.621 54.311 54.840 0.153 0.000 0.868 59 L CB 1.392 43.511 42.059 0.101 0.000 1.203 59 L HN 0.434 nan 8.230 nan 0.000 0.429 60 R N 2.037 122.562 120.500 0.042 0.000 2.421 60 R HA 0.284 4.624 4.340 -0.000 0.000 0.305 60 R C -0.655 175.510 176.300 -0.225 0.000 1.039 60 R CA -0.243 55.748 56.100 -0.181 0.000 1.003 60 R CB 1.244 31.330 30.300 -0.357 0.000 0.959 60 R HN 0.277 nan 8.270 nan 0.000 0.427 61 V N 6.029 125.795 119.914 -0.246 0.000 2.311 61 V HA 0.151 4.271 4.120 -0.000 0.000 0.275 61 V C -0.654 175.308 176.094 -0.219 0.000 1.022 61 V CA -0.718 61.508 62.300 -0.124 0.000 0.830 61 V CB 0.481 32.267 31.823 -0.062 0.000 1.012 61 V HN 0.558 nan 8.190 nan 0.000 0.452 62 Y N 5.160 125.506 120.300 0.077 0.000 2.436 62 Y HA 0.374 4.924 4.550 -0.000 0.000 0.343 62 Y C 0.320 176.238 175.900 0.030 0.000 1.008 62 Y CA -0.736 57.399 58.100 0.059 0.000 1.241 62 Y CB 0.503 38.997 38.460 0.056 0.000 1.153 62 Y HN 0.342 nan 8.280 nan 0.000 0.521 63 L N 3.948 125.237 121.223 0.109 0.000 2.399 63 L HA 0.403 4.743 4.340 -0.000 0.000 0.266 63 L C 0.095 176.891 176.870 -0.123 0.000 1.114 63 L CA -0.911 53.889 54.840 -0.066 0.000 0.804 63 L CB 0.760 42.712 42.059 -0.179 0.000 1.146 63 L HN 0.588 nan 8.230 nan 0.000 0.451 64 K N 1.489 121.708 120.400 -0.301 0.000 2.221 64 K HA 0.695 5.015 4.320 -0.000 0.000 0.243 64 K C -1.479 174.832 176.600 -0.482 0.000 0.968 64 K CA -0.528 55.645 56.287 -0.191 0.000 0.846 64 K CB 2.008 34.480 32.500 -0.046 0.000 1.141 64 K HN 0.299 nan 8.250 nan 0.000 0.434 65 Y N -1.396 118.965 120.300 0.102 0.000 2.655 65 Y HA 0.372 4.922 4.550 -0.000 0.000 0.336 65 Y C 0.611 176.565 175.900 0.090 0.000 1.154 65 Y CA -1.096 57.074 58.100 0.116 0.000 1.055 65 Y CB 1.402 39.977 38.460 0.191 0.000 1.295 65 Y HN 0.728 nan 8.280 nan 0.000 0.465 66 G N 0.607 109.569 108.800 0.270 0.000 2.489 66 G HA2 0.504 4.464 3.960 -0.000 0.000 0.271 66 G HA3 0.504 4.464 3.960 -0.000 0.000 0.271 66 G C -2.591 172.385 174.900 0.127 0.000 1.427 66 G CA -1.124 44.074 45.100 0.164 0.000 1.057 66 G HN 0.382 nan 8.290 nan 0.000 0.532 67 P HA 0.314 nan 4.420 nan 0.000 0.285 67 P C -0.398 176.911 177.300 0.014 0.000 1.269 67 P CA -0.796 62.331 63.100 0.044 0.000 0.844 67 P CB 1.577 33.300 31.700 0.039 0.000 1.094 68 R N 1.344 121.833 120.500 -0.018 0.000 2.758 68 R HA 0.065 4.405 4.340 -0.000 0.000 0.263 68 R C 0.378 176.665 176.300 -0.022 0.000 1.010 68 R CA 0.511 56.582 56.100 -0.048 0.000 1.114 68 R CB 0.367 30.634 30.300 -0.054 0.000 0.985 68 R HN 0.490 nan 8.270 nan 0.000 0.439 69 R N 1.220 121.704 120.500 -0.027 0.000 2.960 69 R HA 0.189 4.529 4.340 -0.000 0.000 0.249 69 R C 0.651 176.946 176.300 -0.007 0.000 1.192 69 R CA -1.124 54.972 56.100 -0.006 0.000 1.035 69 R CB 0.580 30.885 30.300 0.009 0.000 1.234 69 R HN 0.596 nan 8.270 nan 0.000 0.493 70 Q N 0.574 120.376 119.800 0.003 0.000 0.806 70 Q HA -0.105 4.234 4.340 -0.000 0.000 0.842 70 Q C 1.466 177.466 176.000 -0.001 0.000 0.883 70 Q CA 1.656 57.460 55.803 0.002 0.000 0.881 70 Q CB -0.921 27.822 28.738 0.008 0.000 0.933 70 Q HN 0.832 nan 8.270 nan 0.000 0.215 71 G N 1.914 110.716 108.800 0.003 0.000 2.199 71 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.207 71 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.207 71 G C -1.833 173.066 174.900 -0.001 0.000 1.564 71 G CA -0.053 45.048 45.100 0.002 0.000 1.023 71 G HN 0.382 nan 8.290 nan 0.000 0.445 72 P HA 0.186 nan 4.420 nan 0.000 0.275 72 P C -0.690 176.610 177.300 0.001 0.000 1.227 72 P CA 0.272 63.373 63.100 0.000 0.000 0.781 72 P CB 1.066 32.768 31.700 0.004 0.000 0.906 73 D N 2.993 123.390 120.400 -0.005 0.000 3.729 73 D HA -0.096 4.544 4.640 -0.000 0.000 0.242 73 D C -1.594 174.696 176.300 -0.016 0.000 1.091 73 D CA -0.020 53.977 54.000 -0.006 0.000 1.096 73 D CB -0.605 40.203 40.800 0.014 0.000 0.901 73 D HN 0.325 nan 8.370 nan 0.000 0.416 74 P HA 0.011 nan 4.420 nan 0.000 0.255 74 P C 0.250 177.490 177.300 -0.101 0.000 1.301 74 P CA -0.087 62.981 63.100 -0.054 0.000 0.817 74 P CB 0.134 31.800 31.700 -0.058 0.000 1.259 75 R N 2.314 122.743 120.500 -0.118 0.000 2.522 75 R HA 0.153 4.493 4.340 -0.000 0.000 0.284 75 R C -1.780 174.440 176.300 -0.134 0.000 1.032 75 R CA -1.304 54.646 56.100 -0.250 0.000 1.049 75 R CB -0.290 29.900 30.300 -0.184 0.000 0.956 75 R HN 0.244 nan 8.270 nan 0.000 0.422 76 P HA -0.075 nan 4.420 nan 0.000 0.271 76 P C -0.610 176.804 177.300 0.190 0.000 1.233 76 P CA -0.080 63.026 63.100 0.009 0.000 0.789 76 P CB 0.577 32.280 31.700 0.004 0.000 0.951 77 E N 0.444 120.749 120.200 0.176 0.000 2.374 77 E HA 0.029 4.379 4.350 -0.000 0.000 0.260 77 E C -0.173 176.527 176.600 0.168 0.000 1.101 77 E CA -0.479 56.023 56.400 0.170 0.000 0.907 77 E CB 0.414 30.208 29.700 0.158 0.000 1.014 77 E HN 0.265 nan 8.360 nan 0.000 0.427 78 Q N 1.954 121.742 119.800 -0.020 0.000 2.259 78 Q HA 0.121 4.461 4.340 -0.000 0.000 0.249 78 Q C 0.735 176.502 176.000 -0.389 0.000 0.914 78 Q CA -0.188 55.530 55.803 -0.141 0.000 0.904 78 Q CB 1.929 30.520 28.738 -0.245 0.000 1.213 78 Q HN 0.533 nan 8.270 nan 0.000 0.428 79 V N 1.869 121.684 119.914 -0.164 0.000 2.346 79 V HA -0.055 4.065 4.120 -0.000 0.000 0.244 79 V C 1.199 177.338 176.094 0.077 0.000 1.037 79 V CA 1.083 63.389 62.300 0.009 0.000 1.029 79 V CB 0.027 31.889 31.823 0.065 0.000 0.663 79 V HN 0.624 nan 8.190 nan 0.000 0.454 80 I N 0.776 121.310 120.570 -0.061 0.000 2.224 80 I HA 0.153 4.323 4.170 -0.000 0.000 0.293 80 I C 1.258 177.286 176.117 -0.149 0.000 1.155 80 I CA -0.117 61.115 61.300 -0.113 0.000 1.297 80 I CB 0.224 38.084 38.000 -0.234 0.000 1.487 80 I HN 0.349 nan 8.210 nan 0.000 0.564 81 H N 1.974 121.031 119.070 -0.021 0.000 2.307 81 H HA -0.036 4.520 4.556 -0.000 0.000 0.303 81 H C 0.651 175.818 175.328 -0.269 0.000 1.073 81 H CA 1.205 57.232 56.048 -0.036 0.000 1.338 81 H CB -0.174 29.697 29.762 0.182 0.000 1.389 81 H HN 0.508 nan 8.280 nan 0.000 0.503 82 H N -0.470 118.246 119.070 -0.591 0.000 2.492 82 H HA 0.516 5.072 4.556 -0.000 0.000 0.345 82 H C -1.091 173.804 175.328 -0.721 0.000 1.136 82 H CA -1.488 53.964 56.048 -0.995 0.000 1.202 82 H CB 1.041 29.337 29.762 -2.444 0.000 1.524 82 H HN 0.262 nan 8.280 nan 0.000 0.506 83 I N 5.101 125.082 120.570 -0.982 0.000 2.594 83 I HA 0.219 4.389 4.170 -0.000 0.000 0.272 83 I C -1.761 173.967 176.117 -0.649 0.000 1.225 83 I CA -0.317 60.536 61.300 -0.746 0.000 1.084 83 I CB 0.086 37.794 38.000 -0.487 0.000 1.324 83 I HN 0.631 nan 8.210 nan 0.000 0.481 84 R N 6.084 126.149 120.500 -0.724 0.000 2.494 84 R HA 0.527 4.867 4.340 -0.000 0.000 0.305 84 R C -0.578 175.579 176.300 -0.238 0.000 0.959 84 R CA -0.777 55.076 56.100 -0.412 0.000 0.864 84 R CB 1.412 31.502 30.300 -0.350 0.000 1.159 84 R HN 0.525 nan 8.270 nan 0.000 0.446 85 R N 4.500 124.900 120.500 -0.168 0.000 2.489 85 R HA 0.099 4.439 4.340 -0.000 0.000 0.287 85 R C 0.357 176.608 176.300 -0.081 0.000 1.053 85 R CA 0.458 56.486 56.100 -0.119 0.000 1.036 85 R CB 0.333 30.572 30.300 -0.102 0.000 0.966 85 R HN 0.789 nan 8.270 nan 0.000 0.432 86 I N 0.513 121.045 120.570 -0.064 0.000 4.300 86 I HA -0.001 4.169 4.170 -0.000 0.000 0.234 86 I C 0.772 176.855 176.117 -0.056 0.000 1.037 86 I CA 0.006 61.279 61.300 -0.045 0.000 1.620 86 I CB -0.486 37.498 38.000 -0.027 0.000 1.514 86 I HN 0.490 nan 8.210 nan 0.000 0.462 87 S N 1.908 117.568 115.700 -0.067 0.000 2.549 87 S HA 0.173 4.643 4.470 -0.000 0.000 0.283 87 S C -0.465 174.089 174.600 -0.077 0.000 1.320 87 S CA -0.004 58.132 58.200 -0.107 0.000 1.058 87 S CB 0.032 63.140 63.200 -0.154 0.000 0.882 87 S HN 0.168 nan 8.310 nan 0.000 0.498 88 K N 3.642 123.993 120.400 -0.081 0.000 2.480 88 K HA 0.543 4.863 4.320 -0.000 0.000 0.258 88 K C -3.011 173.561 176.600 -0.047 0.000 0.990 88 K CA -2.448 53.807 56.287 -0.053 0.000 0.857 88 K CB 1.463 33.935 32.500 -0.046 0.000 1.384 88 K HN 0.319 nan 8.250 nan 0.000 0.446 89 P HA 0.039 nan 4.420 nan 0.000 0.271 89 P C 0.427 177.715 177.300 -0.021 0.000 1.216 89 P CA 0.522 63.612 63.100 -0.015 0.000 0.776 89 P CB 0.544 32.241 31.700 -0.006 0.000 0.881 90 G N 1.522 110.311 108.800 -0.018 0.000 2.176 90 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 90 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 90 G C 0.396 175.280 174.900 -0.027 0.000 0.979 90 G CA -0.200 44.889 45.100 -0.017 0.000 0.641 90 G HN 0.674 nan 8.290 nan 0.000 0.530 91 R N -0.338 120.135 120.500 -0.045 0.000 2.403 91 R HA 0.039 4.379 4.340 -0.000 0.000 0.169 91 R C -0.047 176.183 176.300 -0.116 0.000 1.245 91 R CA -0.494 55.568 56.100 -0.063 0.000 0.756 91 R CB -0.286 29.984 30.300 -0.049 0.000 1.387 91 R HN 0.305 nan 8.270 nan 0.000 0.413 92 R N 0.400 120.799 120.500 -0.168 0.000 2.590 92 R HA 0.308 4.648 4.340 -0.000 0.000 0.274 92 R C 0.154 176.161 176.300 -0.488 0.000 1.061 92 R CA -0.327 55.560 56.100 -0.355 0.000 1.081 92 R CB 0.704 30.722 30.300 -0.471 0.000 0.984 92 R HN 0.027 nan 8.270 nan 0.000 0.448 93 V N 4.416 124.010 119.914 -0.534 0.000 2.378 93 V HA 0.357 4.477 4.120 -0.000 0.000 0.288 93 V C -0.735 175.113 176.094 -0.410 0.000 1.016 93 V CA -0.720 61.356 62.300 -0.372 0.000 0.840 93 V CB 0.751 32.477 31.823 -0.162 0.000 0.994 93 V HN 0.569 nan 8.190 nan 0.000 0.431 94 Y N 3.599 123.906 120.300 0.011 0.000 2.429 94 Y HA 0.779 5.329 4.550 -0.000 0.000 0.342 94 Y C 0.111 176.018 175.900 0.011 0.000 1.004 94 Y CA -1.252 56.854 58.100 0.009 0.000 1.075 94 Y CB 2.358 40.821 38.460 0.003 0.000 1.214 94 Y HN 0.528 nan 8.280 nan 0.000 0.455 95 V N -0.510 119.512 119.914 0.181 0.000 2.841 95 V HA 0.943 5.063 4.120 -0.000 0.000 0.310 95 V C -0.076 176.065 176.094 0.078 0.000 1.090 95 V CA -0.882 61.480 62.300 0.103 0.000 0.930 95 V CB 1.329 33.196 31.823 0.073 0.000 1.014 95 V HN 0.888 nan 8.190 nan 0.000 0.425 96 G N 0.881 109.714 108.800 0.055 0.000 2.537 96 G HA2 0.427 4.387 3.960 -0.000 0.000 0.273 96 G HA3 0.427 4.387 3.960 -0.000 0.000 0.273 96 G C 0.732 175.652 174.900 0.033 0.000 1.189 96 G CA 0.063 45.185 45.100 0.036 0.000 0.881 96 G HN 1.197 nan 8.290 nan 0.000 0.535 97 V N 0.682 120.611 119.914 0.025 0.000 2.324 97 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 97 V C 2.671 178.779 176.094 0.024 0.000 1.060 97 V CA 2.293 64.608 62.300 0.025 0.000 1.042 97 V CB -0.383 31.451 31.823 0.018 0.000 0.650 97 V HN 0.781 nan 8.190 nan 0.000 0.450 98 K N -0.543 119.870 120.400 0.021 0.000 2.555 98 K HA -0.055 4.265 4.320 -0.000 0.000 0.193 98 K C 1.217 177.830 176.600 0.023 0.000 1.032 98 K CA 0.964 57.263 56.287 0.019 0.000 1.004 98 K CB -0.022 32.488 32.500 0.016 0.000 0.804 98 K HN 0.643 nan 8.250 nan 0.000 0.496 99 E N 0.377 120.593 120.200 0.028 0.000 2.603 99 E HA 0.142 4.492 4.350 -0.000 0.000 0.211 99 E C -0.366 176.256 176.600 0.036 0.000 0.995 99 E CA -0.211 56.208 56.400 0.031 0.000 0.990 99 E CB 0.515 30.235 29.700 0.035 0.000 1.036 99 E HN 0.179 nan 8.360 nan 0.000 0.475 100 I N 4.672 125.265 120.570 0.037 0.000 2.598 100 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 100 I C -1.693 174.448 176.117 0.041 0.000 1.140 100 I CA -1.637 59.689 61.300 0.043 0.000 1.420 100 I CB -0.046 37.980 38.000 0.043 0.000 1.387 100 I HN -0.116 nan 8.210 nan 0.000 0.553 101 P HA 0.168 nan 4.420 nan 0.000 0.274 101 P C -0.774 176.555 177.300 0.049 0.000 1.237 101 P CA -0.525 62.603 63.100 0.046 0.000 0.793 101 P CB 0.752 32.485 31.700 0.054 0.000 0.977 102 R N 0.967 121.491 120.500 0.040 0.000 2.471 102 R HA 0.307 4.647 4.340 -0.000 0.000 0.292 102 R C -0.566 175.755 176.300 0.035 0.000 1.192 102 R CA -0.693 55.428 56.100 0.035 0.000 1.257 102 R CB 0.398 30.708 30.300 0.018 0.000 1.130 102 R HN 0.275 nan 8.270 nan 0.000 0.558 103 V N 5.621 125.574 119.914 0.066 0.000 2.441 103 V HA -0.058 4.062 4.120 -0.000 0.000 0.279 103 V C 0.653 176.742 176.094 -0.009 0.000 0.990 103 V CA 0.111 62.462 62.300 0.085 0.000 1.116 103 V CB -0.314 31.623 31.823 0.190 0.000 0.977 103 V HN 0.794 nan 8.190 nan 0.000 0.470 104 R N 4.601 125.032 120.500 -0.115 0.000 3.079 104 R HA -0.176 4.164 4.340 -0.000 0.000 0.254 104 R C 0.733 176.954 176.300 -0.131 0.000 0.900 104 R CA 0.091 56.052 56.100 -0.231 0.000 0.641 104 R CB -1.122 28.912 30.300 -0.443 0.000 1.307 104 R HN 0.825 nan 8.270 nan 0.000 0.477 105 R N -0.896 119.553 120.500 -0.085 0.000 3.538 105 R HA -0.296 4.044 4.340 -0.000 0.000 0.252 105 R C 1.460 177.739 176.300 -0.035 0.000 1.050 105 R CA 1.978 58.046 56.100 -0.054 0.000 0.699 105 R CB -2.247 28.017 30.300 -0.061 0.000 1.066 105 R HN 1.098 nan 8.270 nan 0.000 0.477 106 G N -1.653 107.135 108.800 -0.019 0.000 2.279 106 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.223 106 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.223 106 G C 0.886 175.795 174.900 0.014 0.000 1.015 106 G CA 0.099 45.203 45.100 0.005 0.000 0.621 106 G HN 0.328 nan 8.290 nan 0.000 0.506 107 L N 1.239 122.451 121.223 -0.019 0.000 2.450 107 L HA 0.289 4.629 4.340 -0.000 0.000 0.224 107 L C 1.834 178.753 176.870 0.081 0.000 1.149 107 L CA 1.096 55.934 54.840 -0.004 0.000 0.816 107 L CB -0.698 41.319 42.059 -0.071 0.000 0.932 107 L HN 0.521 nan 8.230 nan 0.000 0.449 108 G N -0.135 108.724 108.800 0.099 0.000 3.175 108 G HA2 0.726 4.686 3.960 -0.000 0.000 0.255 108 G HA3 0.726 4.686 3.960 -0.000 0.000 0.255 108 G C -0.918 174.138 174.900 0.261 0.000 1.352 108 G CA -0.447 44.820 45.100 0.279 0.000 1.037 108 G HN 0.084 nan 8.290 nan 0.000 0.556 109 I N -4.104 116.654 120.570 0.313 0.000 3.279 109 I HA 0.906 5.076 4.170 -0.000 0.000 0.315 109 I C -0.867 175.355 176.117 0.174 0.000 1.225 109 I CA -1.554 59.882 61.300 0.226 0.000 0.947 109 I CB 2.199 40.359 38.000 0.267 0.000 1.293 109 I HN 0.896 nan 8.210 nan 0.000 0.468 110 A N 2.892 125.788 122.820 0.127 0.000 2.422 110 A HA 0.814 5.134 4.320 -0.000 0.000 0.302 110 A C -1.156 176.475 177.584 0.079 0.000 1.041 110 A CA -0.485 51.606 52.037 0.091 0.000 0.708 110 A CB 1.285 20.336 19.000 0.085 0.000 1.257 110 A HN 0.660 nan 8.150 nan 0.000 0.414 111 I N 3.856 124.461 120.570 0.058 0.000 2.328 111 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 111 I C -0.573 175.589 176.117 0.075 0.000 1.012 111 I CA -0.281 61.058 61.300 0.064 0.000 1.195 111 I CB 0.939 38.964 38.000 0.041 0.000 1.350 111 I HN 0.524 nan 8.210 nan 0.000 0.464 112 L N 3.842 125.116 121.223 0.085 0.000 2.330 112 L HA 0.637 4.977 4.340 -0.000 0.000 0.271 112 L C 0.076 177.009 176.870 0.106 0.000 1.013 112 L CA -0.704 54.193 54.840 0.094 0.000 0.816 112 L CB 1.678 43.785 42.059 0.080 0.000 1.287 112 L HN 0.452 nan 8.230 nan 0.000 0.435 113 S N 1.046 116.813 115.700 0.112 0.000 2.429 113 S HA 0.650 5.120 4.470 -0.000 0.000 0.302 113 S C -0.187 174.433 174.600 0.033 0.000 1.115 113 S CA -0.260 57.982 58.200 0.070 0.000 1.095 113 S CB 0.866 64.074 63.200 0.014 0.000 0.987 113 S HN 0.848 nan 8.310 nan 0.000 0.474 114 T N 0.922 115.484 114.554 0.013 0.000 2.926 114 T HA 0.464 4.814 4.350 -0.000 0.000 0.289 114 T C 1.289 175.975 174.700 -0.024 0.000 1.054 114 T CA -0.119 61.981 62.100 0.000 0.000 1.015 114 T CB 1.050 69.926 68.868 0.013 0.000 1.167 114 T HN 0.736 nan 8.240 nan 0.000 0.526 115 S N -0.165 115.516 115.700 -0.031 0.000 2.474 115 S HA -0.014 4.456 4.470 -0.000 0.000 0.235 115 S C 1.227 175.812 174.600 -0.025 0.000 0.997 115 S CA 0.412 58.589 58.200 -0.039 0.000 0.949 115 S CB -0.581 62.594 63.200 -0.042 0.000 0.766 115 S HN 0.739 nan 8.310 nan 0.000 0.517 116 K N 1.509 121.901 120.400 -0.013 0.000 2.446 116 K HA 0.382 4.702 4.320 -0.000 0.000 0.203 116 K C 0.711 177.313 176.600 0.002 0.000 1.027 116 K CA 0.241 56.526 56.287 -0.004 0.000 1.166 116 K CB 0.071 32.572 32.500 0.002 0.000 0.869 116 K HN 0.545 nan 8.250 nan 0.000 0.504 117 G N 0.368 109.165 108.800 -0.004 0.000 2.707 117 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 117 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 117 G C -0.490 174.426 174.900 0.026 0.000 1.315 117 G CA -1.015 44.088 45.100 0.005 0.000 0.832 117 G HN -0.032 nan 8.290 nan 0.000 0.573 118 V N 1.245 121.189 119.914 0.051 0.000 2.458 118 V HA 0.414 4.534 4.120 -0.000 0.000 0.287 118 V C 1.062 177.203 176.094 0.078 0.000 1.009 118 V CA 0.798 63.154 62.300 0.093 0.000 1.091 118 V CB -0.400 31.517 31.823 0.157 0.000 0.960 118 V HN 0.715 nan 8.190 nan 0.000 0.476 119 L N 3.758 125.026 121.223 0.074 0.000 2.359 119 L HA 0.720 5.059 4.340 -0.000 0.000 0.256 119 L C 0.254 177.166 176.870 0.070 0.000 1.026 119 L CA -0.921 53.958 54.840 0.065 0.000 0.828 119 L CB 2.339 44.429 42.059 0.051 0.000 1.406 119 L HN 0.583 nan 8.230 nan 0.000 0.413 120 T N -3.878 110.716 114.554 0.068 0.000 2.899 120 T HA 0.121 4.471 4.350 -0.000 0.000 0.284 120 T C 0.826 175.566 174.700 0.067 0.000 1.004 120 T CA -0.240 61.906 62.100 0.076 0.000 1.043 120 T CB 1.119 70.035 68.868 0.081 0.000 1.013 120 T HN 0.782 nan 8.240 nan 0.000 0.518 121 D N 2.157 122.600 120.400 0.072 0.000 2.126 121 D HA -0.297 4.343 4.640 -0.000 0.000 0.190 121 D C 1.939 178.269 176.300 0.051 0.000 1.001 121 D CA 1.460 55.498 54.000 0.062 0.000 0.841 121 D CB -0.309 40.531 40.800 0.067 0.000 0.949 121 D HN 0.688 nan 8.370 nan 0.000 0.446 122 R N 1.524 122.054 120.500 0.050 0.000 2.080 122 R HA -0.130 4.210 4.340 -0.000 0.000 0.236 122 R C 2.203 178.524 176.300 0.035 0.000 1.137 122 R CA 1.289 57.412 56.100 0.038 0.000 0.943 122 R CB -1.202 29.119 30.300 0.035 0.000 0.846 122 R HN 0.387 nan 8.270 nan 0.000 0.431 123 E N 1.571 121.795 120.200 0.038 0.000 2.021 123 E HA -0.202 4.148 4.350 -0.000 0.000 0.200 123 E C 2.267 178.887 176.600 0.032 0.000 1.015 123 E CA 1.633 58.054 56.400 0.035 0.000 0.824 123 E CB -0.379 29.345 29.700 0.039 0.000 0.762 123 E HN 0.464 nan 8.360 nan 0.000 0.454 124 A N 1.586 124.429 122.820 0.037 0.000 1.903 124 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 124 A C 2.149 179.751 177.584 0.029 0.000 1.191 124 A CA 2.026 54.084 52.037 0.034 0.000 0.638 124 A CB -0.677 18.349 19.000 0.042 0.000 0.823 124 A HN 0.120 nan 8.150 nan 0.000 0.451 125 R N -0.665 119.853 120.500 0.030 0.000 2.080 125 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 125 R C 2.461 178.773 176.300 0.020 0.000 1.137 125 R CA 1.996 58.111 56.100 0.025 0.000 0.943 125 R CB -0.293 30.023 30.300 0.026 0.000 0.846 125 R HN 0.654 nan 8.270 nan 0.000 0.431 126 K N 0.590 121.003 120.400 0.021 0.000 2.063 126 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 126 K C 1.719 178.328 176.600 0.015 0.000 1.048 126 K CA 1.339 57.637 56.287 0.017 0.000 0.928 126 K CB -0.130 32.380 32.500 0.018 0.000 0.713 126 K HN 0.178 nan 8.250 nan 0.000 0.442 127 L N 0.811 122.044 121.223 0.017 0.000 2.675 127 L HA 0.077 4.417 4.340 -0.000 0.000 0.239 127 L C 0.523 177.400 176.870 0.012 0.000 1.151 127 L CA 0.401 55.250 54.840 0.014 0.000 0.905 127 L CB -0.207 41.862 42.059 0.016 0.000 1.057 127 L HN 0.583 nan 8.230 nan 0.000 0.435 128 G N 0.882 109.690 108.800 0.013 0.000 2.356 128 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.296 128 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.296 128 G C 0.042 174.948 174.900 0.011 0.000 1.022 128 G CA 0.605 45.712 45.100 0.012 0.000 0.961 128 G HN 0.388 nan 8.290 nan 0.000 0.510 129 V N -3.357 116.565 119.914 0.014 0.000 3.078 129 V HA 1.051 5.171 4.120 -0.000 0.000 0.311 129 V C 0.592 176.698 176.094 0.020 0.000 1.138 129 V CA -0.102 62.205 62.300 0.013 0.000 1.007 129 V CB 1.844 33.672 31.823 0.008 0.000 1.045 129 V HN 1.177 nan 8.190 nan 0.000 0.432 130 G N -0.490 108.322 108.800 0.019 0.000 2.938 130 G HA2 0.979 4.939 3.960 -0.000 0.000 0.258 130 G HA3 0.979 4.939 3.960 -0.000 0.000 0.258 130 G C -0.011 174.911 174.900 0.036 0.000 1.356 130 G CA -0.383 44.737 45.100 0.033 0.000 1.052 130 G HN 1.963 nan 8.290 nan 0.000 0.550 131 G N -1.591 107.249 108.800 0.067 0.000 2.367 131 G HA2 0.337 4.297 3.960 -0.000 0.000 0.272 131 G HA3 0.337 4.297 3.960 -0.000 0.000 0.272 131 G C -1.390 173.641 174.900 0.218 0.000 1.271 131 G CA -0.508 44.645 45.100 0.089 0.000 0.893 131 G HN 0.662 nan 8.290 nan 0.000 0.485 132 E N 0.294 120.655 120.200 0.268 0.000 2.180 132 E HA 0.344 4.694 4.350 -0.000 0.000 0.283 132 E C -0.037 176.643 176.600 0.134 0.000 1.061 132 E CA -0.504 56.083 56.400 0.313 0.000 0.861 132 E CB 0.799 30.687 29.700 0.313 0.000 1.056 132 E HN 0.423 nan 8.360 nan 0.000 0.407 133 L N 7.534 128.799 121.223 0.071 0.000 2.448 133 L HA 0.101 4.441 4.340 -0.000 0.000 0.278 133 L C 1.000 177.886 176.870 0.026 0.000 1.201 133 L CA -0.159 54.709 54.840 0.047 0.000 1.036 133 L CB 0.067 42.144 42.059 0.030 0.000 1.325 133 L HN 0.861 nan 8.230 nan 0.000 0.441 134 I N 3.330 123.934 120.570 0.057 0.000 2.127 134 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 134 I C 0.922 177.031 176.117 -0.012 0.000 1.075 134 I CA 1.208 62.536 61.300 0.048 0.000 1.334 134 I CB -0.156 37.901 38.000 0.096 0.000 1.040 134 I HN 0.747 nan 8.210 nan 0.000 0.405 135 C N -1.066 118.221 119.300 -0.022 0.000 3.197 135 C HA 0.459 4.919 4.460 -0.000 0.000 0.343 135 C C -0.829 174.127 174.990 -0.057 0.000 1.291 135 C CA -1.209 57.768 59.018 -0.068 0.000 1.191 135 C CB 0.917 28.584 27.740 -0.121 0.000 1.444 135 C HN 0.490 nan 8.230 nan 0.000 0.468 136 E N 1.106 121.250 120.200 -0.093 0.000 2.264 136 E HA 0.903 5.253 4.350 -0.000 0.000 0.260 136 E C -1.272 175.214 176.600 -0.190 0.000 0.961 136 E CA -0.871 55.505 56.400 -0.041 0.000 0.834 136 E CB 2.177 31.922 29.700 0.075 0.000 1.230 136 E HN 0.875 nan 8.360 nan 0.000 0.412 137 V N 1.113 120.965 119.914 -0.103 0.000 2.924 137 V HA 0.488 4.608 4.120 -0.000 0.000 0.300 137 V C -1.087 174.996 176.094 -0.019 0.000 1.227 137 V CA -0.752 61.350 62.300 -0.329 0.000 0.954 137 V CB 1.344 32.836 31.823 -0.552 0.000 1.055 137 V HN 0.912 nan 8.190 nan 0.000 0.429 138 W N 0.000 121.228 121.300 -0.120 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.418 57.345 0.122 0.000 1.226 138 W CB 0.000 29.541 29.460 0.135 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535