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 3k03_1_B DATA FIRST_RESID 19 DATA SEQUENCE AKDKEFQVLF VLTILTLISG TIFYSTVEGL RPIDALYFSV VTLTTVGDTP DATA SEQUENCE PPQTDFGKIF TILYIFIGIG LVFGFIHKLA VNVQLPSILS NLVPR 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.616 177.584 0.053 0.000 1.274 19 A CA 0.000 52.061 52.037 0.040 0.000 0.836 19 A CB 0.000 19.020 19.000 0.033 0.000 0.831 20 K N 0.878 121.308 120.400 0.049 0.000 2.262 20 K HA -0.075 4.252 4.320 0.012 0.000 0.200 20 K C 1.332 177.987 176.600 0.091 0.000 1.049 20 K CA 1.483 57.807 56.287 0.062 0.000 0.979 20 K CB 0.034 32.554 32.500 0.035 0.000 0.773 20 K HN 0.521 nan 8.250 nan 0.000 0.474 21 D N 0.701 121.148 120.400 0.079 0.000 2.162 21 D HA -0.199 4.448 4.640 0.012 0.000 0.203 21 D C 1.707 178.105 176.300 0.162 0.000 0.967 21 D CA 1.013 55.079 54.000 0.110 0.000 0.840 21 D CB -0.170 40.667 40.800 0.062 0.000 0.972 21 D HN 0.136 nan 8.370 nan 0.000 0.482 22 K N 0.686 121.155 120.400 0.114 0.000 2.155 22 K HA -0.157 4.170 4.320 0.012 0.000 0.203 22 K C 2.144 178.815 176.600 0.118 0.000 1.052 22 K CA 0.983 57.333 56.287 0.105 0.000 0.948 22 K CB 0.041 32.584 32.500 0.071 0.000 0.728 22 K HN 0.185 nan 8.250 nan 0.000 0.448 23 E N -0.049 120.227 120.200 0.127 0.000 2.058 23 E HA -0.242 4.115 4.350 0.012 0.000 0.194 23 E C 1.841 178.546 176.600 0.175 0.000 0.997 23 E CA 1.391 57.869 56.400 0.130 0.000 0.801 23 E CB -0.260 29.516 29.700 0.126 0.000 0.746 23 E HN 0.389 nan 8.360 nan 0.000 0.450 24 F N 1.468 121.474 119.950 0.093 0.000 2.134 24 F HA -0.189 4.345 4.527 0.011 0.000 0.299 24 F C 2.330 178.259 175.800 0.216 0.000 1.097 24 F CA 1.799 59.882 58.000 0.137 0.000 1.264 24 F CB -0.076 38.962 39.000 0.063 0.000 1.001 24 F HN 0.053 nan 8.300 nan 0.000 0.479 25 Q N -0.194 119.677 119.800 0.119 0.000 2.084 25 Q HA -0.176 4.171 4.340 0.012 0.000 0.202 25 Q C 2.318 178.346 176.000 0.048 0.000 0.978 25 Q CA 1.936 57.776 55.803 0.062 0.000 0.844 25 Q CB -0.483 28.331 28.738 0.127 0.000 0.898 25 Q HN 0.370 nan 8.270 nan 0.000 0.426 26 V N 1.101 121.043 119.914 0.047 0.000 2.343 26 V HA -0.246 3.881 4.120 0.012 0.000 0.247 26 V C 2.169 178.256 176.094 -0.011 0.000 1.051 26 V CA 1.496 63.811 62.300 0.025 0.000 1.036 26 V CB -0.461 31.383 31.823 0.035 0.000 0.654 26 V HN 0.344 nan 8.190 nan 0.000 0.451 27 L N -1.243 119.986 121.223 0.010 0.000 2.083 27 L HA -0.174 4.172 4.340 0.012 0.000 0.209 27 L C 2.365 179.158 176.870 -0.129 0.000 1.083 27 L CA 1.701 56.555 54.840 0.023 0.000 0.752 27 L CB -0.581 41.587 42.059 0.182 0.000 0.899 27 L HN 0.385 nan 8.230 nan 0.000 0.433 28 F N 0.313 120.049 119.950 -0.358 0.000 2.102 28 F HA -0.204 4.330 4.527 0.012 0.000 0.298 28 F C 2.259 177.803 175.800 -0.427 0.000 1.105 28 F CA 1.608 59.240 58.000 -0.614 0.000 1.239 28 F CB -0.409 38.291 39.000 -0.499 0.000 0.991 28 F HN -0.261 nan 8.300 nan 0.000 0.474 29 V N 1.006 120.756 119.914 -0.274 0.000 2.255 29 V HA -0.334 3.793 4.120 0.012 0.000 0.247 29 V C 2.568 178.477 176.094 -0.309 0.000 1.051 29 V CA 2.201 64.330 62.300 -0.285 0.000 1.018 29 V CB -0.865 30.911 31.823 -0.078 0.000 0.641 29 V HN 0.406 nan 8.190 nan 0.000 0.445 30 L N -0.427 120.659 121.223 -0.227 0.000 2.042 30 L HA -0.205 4.142 4.340 0.012 0.000 0.210 30 L C 2.623 179.339 176.870 -0.257 0.000 1.076 30 L CA 2.069 56.797 54.840 -0.185 0.000 0.749 30 L CB -0.929 41.060 42.059 -0.117 0.000 0.893 30 L HN 0.369 nan 8.230 nan 0.000 0.432 31 T N -0.116 114.198 114.554 -0.401 0.000 2.737 31 T HA -0.110 4.247 4.350 0.012 0.000 0.265 31 T C 1.948 176.382 174.700 -0.444 0.000 1.038 31 T CA 1.020 62.842 62.100 -0.462 0.000 1.144 31 T CB -0.036 68.374 68.868 -0.763 0.000 0.866 31 T HN 0.071 nan 8.240 nan 0.000 0.434 32 I N 1.318 121.526 120.570 -0.602 0.000 2.179 32 I HA -0.084 4.093 4.170 0.012 0.000 0.242 32 I C 2.368 178.329 176.117 -0.260 0.000 1.088 32 I CA 1.253 62.261 61.300 -0.487 0.000 1.357 32 I CB -1.336 36.269 38.000 -0.658 0.000 1.051 32 I HN 0.278 nan 8.210 nan 0.000 0.409 33 L N 0.049 121.135 121.223 -0.228 0.000 2.046 33 L HA -0.218 4.129 4.340 0.012 0.000 0.208 33 L C 2.530 179.369 176.870 -0.051 0.000 1.077 33 L CA 1.563 56.334 54.840 -0.116 0.000 0.747 33 L CB -1.064 40.937 42.059 -0.098 0.000 0.896 33 L HN 0.245 nan 8.230 nan 0.000 0.432 34 T N 0.279 114.795 114.554 -0.064 0.000 2.777 34 T HA -0.123 4.234 4.350 0.012 0.000 0.266 34 T C 1.990 176.777 174.700 0.145 0.000 1.040 34 T CA 1.093 63.215 62.100 0.038 0.000 1.141 34 T CB -0.177 68.658 68.868 -0.055 0.000 0.868 34 T HN 0.202 nan 8.240 nan 0.000 0.444 35 L N 0.166 121.412 121.223 0.037 0.000 2.141 35 L HA 0.030 4.377 4.340 0.012 0.000 0.209 35 L C 2.378 179.306 176.870 0.097 0.000 1.094 35 L CA 0.967 55.864 54.840 0.095 0.000 0.763 35 L CB -0.519 41.528 42.059 -0.021 0.000 0.908 35 L HN 0.276 nan 8.230 nan 0.000 0.437 36 I N -0.899 119.690 120.570 0.032 0.000 2.252 36 I HA -0.246 3.931 4.170 0.012 0.000 0.245 36 I C 2.600 178.744 176.117 0.044 0.000 1.102 36 I CA 0.988 62.303 61.300 0.024 0.000 1.385 36 I CB -0.186 37.806 38.000 -0.012 0.000 1.064 36 I HN 0.155 nan 8.210 nan 0.000 0.414 37 S N 0.815 116.555 115.700 0.066 0.000 2.370 37 S HA -0.153 4.324 4.470 0.012 0.000 0.226 37 S C 2.103 176.712 174.600 0.015 0.000 1.033 37 S CA 1.512 59.751 58.200 0.065 0.000 1.011 37 S CB -0.740 62.535 63.200 0.125 0.000 0.852 37 S HN 0.650 nan 8.310 nan 0.000 0.457 38 G N 1.058 109.896 108.800 0.064 0.000 2.402 38 G HA2 -0.170 3.797 3.960 0.012 0.000 0.216 38 G HA3 -0.170 3.797 3.960 0.012 0.000 0.216 38 G C 1.456 176.402 174.900 0.077 0.000 1.162 38 G CA 1.415 46.475 45.100 -0.066 0.000 0.777 38 G HN 0.484 nan 8.290 nan 0.000 0.539 39 T N 1.407 116.041 114.554 0.132 0.000 2.720 39 T HA -0.066 4.291 4.350 0.012 0.000 0.268 39 T C 2.365 177.084 174.700 0.030 0.000 1.037 39 T CA 1.023 63.197 62.100 0.123 0.000 1.144 39 T CB -0.149 68.772 68.868 0.089 0.000 0.864 39 T HN 0.255 nan 8.240 nan 0.000 0.444 40 I N -0.030 120.527 120.570 -0.021 0.000 2.315 40 I HA -0.080 4.097 4.170 0.012 0.000 0.248 40 I C 2.099 178.110 176.117 -0.176 0.000 1.117 40 I CA 1.158 62.415 61.300 -0.072 0.000 1.404 40 I CB -0.338 37.632 38.000 -0.051 0.000 1.071 40 I HN 0.159 nan 8.210 nan 0.000 0.419 41 F N 1.140 120.823 119.950 -0.446 0.000 2.084 41 F HA -0.242 4.291 4.527 0.009 0.000 0.296 41 F C 2.323 177.718 175.800 -0.675 0.000 1.111 41 F CA 1.657 59.197 58.000 -0.767 0.000 1.224 41 F CB -0.490 37.595 39.000 -1.525 0.000 0.991 41 F HN -0.054 nan 8.300 nan 0.000 0.471 42 Y N 0.132 120.281 120.300 -0.252 0.000 2.263 42 Y HA -0.184 4.377 4.550 0.017 0.000 0.292 42 Y C 2.893 178.639 175.900 -0.257 0.000 1.130 42 Y CA 0.991 58.937 58.100 -0.256 0.000 1.179 42 Y CB -0.739 37.681 38.460 -0.067 0.000 0.998 42 Y HN 0.170 nan 8.280 nan 0.000 0.532 43 S N -0.946 114.724 115.700 -0.050 0.000 2.423 43 S HA -0.171 4.306 4.470 0.012 0.000 0.231 43 S C 1.814 176.335 174.600 -0.132 0.000 1.014 43 S CA 1.466 59.628 58.200 -0.063 0.000 0.965 43 S CB -0.936 62.244 63.200 -0.034 0.000 0.785 43 S HN 0.572 nan 8.310 nan 0.000 0.495 44 T N -0.796 113.620 114.554 -0.231 0.000 3.044 44 T HA 0.224 4.581 4.350 0.012 0.000 0.237 44 T C 1.782 176.303 174.700 -0.298 0.000 1.001 44 T CA 0.671 62.628 62.100 -0.238 0.000 1.160 44 T CB -0.790 67.933 68.868 -0.240 0.000 0.889 44 T HN 0.183 nan 8.240 nan 0.000 0.442 45 V N 1.935 121.529 119.914 -0.532 0.000 2.453 45 V HA 0.024 4.151 4.120 0.012 0.000 0.247 45 V C 2.415 178.325 176.094 -0.306 0.000 1.048 45 V CA 1.495 63.477 62.300 -0.531 0.000 1.049 45 V CB -0.508 30.610 31.823 -1.174 0.000 0.672 45 V HN 0.473 nan 8.190 nan 0.000 0.457 46 E N -0.129 119.912 120.200 -0.265 0.000 2.481 46 E HA 0.205 4.562 4.350 0.012 0.000 0.198 46 E C 1.471 178.004 176.600 -0.111 0.000 1.027 46 E CA 0.610 56.928 56.400 -0.137 0.000 0.900 46 E CB 0.449 30.093 29.700 -0.094 0.000 0.993 46 E HN 0.575 nan 8.360 nan 0.000 0.482 47 G N 2.188 110.917 108.800 -0.118 0.000 2.371 47 G HA2 -0.277 3.690 3.960 0.012 0.000 0.299 47 G HA3 -0.277 3.690 3.960 0.012 0.000 0.299 47 G C 0.036 174.896 174.900 -0.066 0.000 1.014 47 G CA 0.489 45.538 45.100 -0.085 0.000 1.097 47 G HN 0.158 nan 8.290 nan 0.000 0.512 48 L N -0.833 120.355 121.223 -0.060 0.000 2.330 48 L HA 0.608 4.955 4.340 0.012 0.000 0.271 48 L C 1.245 178.104 176.870 -0.018 0.000 1.013 48 L CA -1.330 53.488 54.840 -0.037 0.000 0.816 48 L CB 1.350 43.390 42.059 -0.031 0.000 1.287 48 L HN 0.142 nan 8.230 nan 0.000 0.435 49 R N 1.416 121.912 120.500 -0.008 0.000 2.694 49 R HA 0.080 4.427 4.340 0.012 0.000 0.268 49 R C -1.606 174.707 176.300 0.022 0.000 1.061 49 R CA -1.369 54.731 56.100 0.001 0.000 1.133 49 R CB 0.376 30.677 30.300 0.001 0.000 1.020 49 R HN 0.332 nan 8.270 nan 0.000 0.475 50 P HA -0.229 nan 4.420 nan 0.000 0.216 50 P C 1.177 178.517 177.300 0.067 0.000 1.154 50 P CA 1.093 64.217 63.100 0.040 0.000 0.865 50 P CB 0.057 31.773 31.700 0.026 0.000 0.789 51 I N -0.341 120.265 120.570 0.060 0.000 2.286 51 I HA -0.209 3.968 4.170 0.012 0.000 0.248 51 I C 1.254 177.444 176.117 0.123 0.000 1.115 51 I CA 1.905 63.254 61.300 0.082 0.000 1.392 51 I CB -0.835 37.197 38.000 0.053 0.000 1.065 51 I HN -0.171 nan 8.210 nan 0.000 0.418 52 D N 0.509 120.966 120.400 0.095 0.000 2.194 52 D HA 0.011 4.658 4.640 0.012 0.000 0.204 52 D C 2.249 178.662 176.300 0.187 0.000 0.964 52 D CA 1.278 55.351 54.000 0.122 0.000 0.846 52 D CB -0.204 40.624 40.800 0.046 0.000 0.962 52 D HN 0.455 nan 8.370 nan 0.000 0.490 53 A N 0.586 123.499 122.820 0.155 0.000 1.930 53 A HA -0.097 4.230 4.320 0.012 0.000 0.217 53 A C 2.088 179.839 177.584 0.280 0.000 1.175 53 A CA 0.835 53.001 52.037 0.216 0.000 0.627 53 A CB -0.569 18.538 19.000 0.177 0.000 0.815 53 A HN 0.245 nan 8.150 nan 0.000 0.443 54 L N -1.731 119.620 121.223 0.213 0.000 2.027 54 L HA -0.090 4.257 4.340 0.012 0.000 0.206 54 L C 2.278 179.256 176.870 0.180 0.000 1.074 54 L CA 2.264 57.215 54.840 0.185 0.000 0.745 54 L CB -0.960 41.178 42.059 0.132 0.000 0.898 54 L HN 0.492 nan 8.230 nan 0.000 0.433 55 Y N -0.820 119.540 120.300 0.099 0.000 2.165 55 Y HA -0.343 4.213 4.550 0.010 0.000 0.286 55 Y C 2.377 178.320 175.900 0.072 0.000 1.155 55 Y CA 2.236 60.379 58.100 0.073 0.000 1.164 55 Y CB -0.556 37.943 38.460 0.066 0.000 0.978 55 Y HN 0.320 nan 8.280 nan 0.000 0.513 56 F N 0.205 120.222 119.950 0.112 0.000 2.102 56 F HA -0.226 4.304 4.527 0.005 0.000 0.298 56 F C 2.464 178.227 175.800 -0.062 0.000 1.105 56 F CA 2.029 60.010 58.000 -0.032 0.000 1.239 56 F CB -0.799 38.085 39.000 -0.194 0.000 0.991 56 F HN -0.024 nan 8.300 nan 0.000 0.474 57 S N -0.063 115.706 115.700 0.115 0.000 2.359 57 S HA -0.195 4.282 4.470 0.012 0.000 0.224 57 S C 2.205 176.802 174.600 -0.006 0.000 1.035 57 S CA 1.482 59.829 58.200 0.244 0.000 1.018 57 S CB -0.772 62.691 63.200 0.438 0.000 0.876 57 S HN 0.264 nan 8.310 nan 0.000 0.448 58 V N 2.120 121.972 119.914 -0.102 0.000 2.261 58 V HA -0.157 3.970 4.120 0.012 0.000 0.246 58 V C 2.501 178.415 176.094 -0.299 0.000 1.047 58 V CA 1.861 64.041 62.300 -0.200 0.000 1.015 58 V CB -0.932 30.758 31.823 -0.221 0.000 0.642 58 V HN 0.586 nan 8.190 nan 0.000 0.446 59 V N -2.739 116.913 119.914 -0.436 0.000 2.970 59 V HA -0.140 3.987 4.120 0.012 0.000 0.260 59 V C 2.041 177.934 176.094 -0.334 0.000 1.100 59 V CA 2.194 64.257 62.300 -0.395 0.000 1.122 59 V CB -1.070 30.484 31.823 -0.449 0.000 0.721 59 V HN 0.533 nan 8.190 nan 0.000 0.483 60 T N 1.127 115.423 114.554 -0.429 0.000 2.770 60 T HA 0.167 4.524 4.350 0.012 0.000 0.258 60 T C 1.839 176.404 174.700 -0.224 0.000 1.039 60 T CA 1.656 63.522 62.100 -0.390 0.000 1.143 60 T CB -0.269 68.264 68.868 -0.558 0.000 0.866 60 T HN 0.396 nan 8.240 nan 0.000 0.428 61 L N 1.617 122.707 121.223 -0.221 0.000 2.275 61 L HA -0.027 4.320 4.340 0.012 0.000 0.215 61 L C 2.643 179.423 176.870 -0.150 0.000 1.119 61 L CA 1.288 55.997 54.840 -0.219 0.000 0.790 61 L CB -0.882 40.992 42.059 -0.309 0.000 0.919 61 L HN 0.450 nan 8.230 nan 0.000 0.443 62 T N -5.014 109.435 114.554 -0.175 0.000 3.107 62 T HA -0.017 4.340 4.350 0.012 0.000 0.249 62 T C 1.164 175.938 174.700 0.122 0.000 1.096 62 T CA 0.658 62.661 62.100 -0.161 0.000 1.012 62 T CB -0.241 68.498 68.868 -0.215 0.000 0.977 62 T HN 0.443 nan 8.240 nan 0.000 0.527 63 T N -1.286 113.290 114.554 0.038 0.000 4.543 63 T HA -0.251 4.105 4.350 0.012 0.000 0.313 63 T C 1.037 175.731 174.700 -0.010 0.000 1.051 63 T CA 0.715 62.824 62.100 0.015 0.000 2.160 63 T CB -2.787 66.110 68.868 0.050 0.000 1.904 63 T HN 0.358 nan 8.240 nan 0.000 0.924 64 V N 1.200 121.090 119.914 -0.040 0.000 2.307 64 V HA 0.258 4.385 4.120 0.012 0.000 0.245 64 V C 2.662 178.732 176.094 -0.039 0.000 1.045 64 V CA 1.812 64.091 62.300 -0.034 0.000 1.024 64 V CB -1.381 30.407 31.823 -0.060 0.000 0.651 64 V HN 1.879 nan 8.190 nan 0.000 0.449 65 G N 2.135 110.884 108.800 -0.085 0.000 2.371 65 G HA2 -0.269 3.698 3.960 0.012 0.000 0.299 65 G HA3 -0.269 3.698 3.960 0.012 0.000 0.299 65 G C 0.195 175.101 174.900 0.009 0.000 1.014 65 G CA 0.711 45.773 45.100 -0.064 0.000 1.097 65 G HN 0.765 nan 8.290 nan 0.000 0.512 66 D N -0.390 120.036 120.400 0.042 0.000 2.342 66 D HA 0.151 4.798 4.640 0.012 0.000 0.221 66 D C 1.105 177.488 176.300 0.140 0.000 1.101 66 D CA 0.631 54.687 54.000 0.094 0.000 0.837 66 D CB -0.141 40.729 40.800 0.116 0.000 0.938 66 D HN 0.669 nan 8.370 nan 0.000 0.508 67 T N -3.234 111.420 114.554 0.166 0.000 2.940 67 T HA 0.676 5.033 4.350 0.012 0.000 0.288 67 T C -2.686 172.129 174.700 0.191 0.000 1.045 67 T CA -1.757 60.468 62.100 0.210 0.000 1.018 67 T CB 1.397 70.477 68.868 0.353 0.000 1.151 67 T HN -0.289 nan 8.240 nan 0.000 0.529 68 P HA 0.336 nan 4.420 nan 0.000 0.272 68 P C -2.294 175.093 177.300 0.145 0.000 1.230 68 P CA -1.057 62.107 63.100 0.106 0.000 0.788 68 P CB -0.186 31.544 31.700 0.049 0.000 0.949 69 P HA 0.248 nan 4.420 nan 0.000 0.274 69 P C -2.502 174.806 177.300 0.013 0.000 1.246 69 P CA -1.337 61.847 63.100 0.139 0.000 0.795 69 P CB -0.678 31.095 31.700 0.121 0.000 1.006 70 P HA 0.020 nan 4.420 nan 0.000 0.267 70 P C 0.785 178.084 177.300 -0.002 0.000 1.201 70 P CA 0.090 63.143 63.100 -0.078 0.000 0.775 70 P CB 0.325 32.061 31.700 0.060 0.000 0.854 71 Q N 0.974 120.765 119.800 -0.016 0.000 2.349 71 Q HA 0.007 4.354 4.340 0.012 0.000 0.209 71 Q C 0.345 176.369 176.000 0.040 0.000 0.920 71 Q CA 0.977 56.785 55.803 0.009 0.000 0.901 71 Q CB 0.003 28.732 28.738 -0.014 0.000 1.021 71 Q HN 0.636 nan 8.270 nan 0.000 0.519 72 T N -1.078 113.511 114.554 0.058 0.000 2.922 72 T HA 0.223 4.580 4.350 0.012 0.000 0.285 72 T C 0.369 175.161 174.700 0.153 0.000 1.005 72 T CA -0.385 61.774 62.100 0.097 0.000 1.061 72 T CB 1.056 69.988 68.868 0.105 0.000 1.007 72 T HN -0.112 nan 8.240 nan 0.000 0.502 73 D N 0.142 120.638 120.400 0.161 0.000 2.144 73 D HA -0.005 4.642 4.640 0.012 0.000 0.200 73 D C 1.365 177.845 176.300 0.300 0.000 0.978 73 D CA 1.010 55.121 54.000 0.185 0.000 0.833 73 D CB -0.295 40.587 40.800 0.137 0.000 0.961 73 D HN 0.681 nan 8.370 nan 0.000 0.470 74 F N 0.822 120.851 119.950 0.132 0.000 2.134 74 F HA -0.128 4.406 4.527 0.011 0.000 0.299 74 F C 2.295 178.296 175.800 0.336 0.000 1.097 74 F CA 1.072 59.192 58.000 0.199 0.000 1.264 74 F CB 0.028 39.121 39.000 0.156 0.000 1.001 74 F HN 0.025 nan 8.300 nan 0.000 0.479 75 G N 0.323 109.331 108.800 0.346 0.000 2.422 75 G HA2 -0.268 3.699 3.960 0.012 0.000 0.218 75 G HA3 -0.268 3.699 3.960 0.012 0.000 0.218 75 G C 1.563 176.683 174.900 0.367 0.000 1.146 75 G CA 0.796 46.118 45.100 0.372 0.000 0.769 75 G HN 0.300 nan 8.290 nan 0.000 0.547 76 K N -0.180 120.389 120.400 0.283 0.000 2.057 76 K HA 0.045 4.372 4.320 0.012 0.000 0.206 76 K C 2.399 179.141 176.600 0.237 0.000 1.050 76 K CA 0.718 57.152 56.287 0.246 0.000 0.935 76 K CB -0.150 32.462 32.500 0.188 0.000 0.715 76 K HN 0.164 nan 8.250 nan 0.000 0.439 77 I N 0.799 121.518 120.570 0.248 0.000 2.127 77 I HA -0.267 3.910 4.170 0.012 0.000 0.241 77 I C 2.281 178.494 176.117 0.159 0.000 1.075 77 I CA 1.443 62.873 61.300 0.217 0.000 1.334 77 I CB -0.956 37.217 38.000 0.289 0.000 1.040 77 I HN 0.078 nan 8.210 nan 0.000 0.405 78 F N 2.062 121.972 119.950 -0.067 0.000 2.095 78 F HA -0.268 4.264 4.527 0.010 0.000 0.298 78 F C 2.633 178.350 175.800 -0.138 0.000 1.104 78 F CA 2.228 60.019 58.000 -0.349 0.000 1.232 78 F CB -0.576 37.721 39.000 -1.172 0.000 0.987 78 F HN 0.009 nan 8.300 nan 0.000 0.475 79 T N 1.645 116.348 114.554 0.248 0.000 2.720 79 T HA -0.219 4.138 4.350 0.012 0.000 0.268 79 T C 2.113 176.917 174.700 0.173 0.000 1.037 79 T CA 2.012 64.322 62.100 0.349 0.000 1.144 79 T CB -0.526 68.632 68.868 0.483 0.000 0.864 79 T HN 0.311 nan 8.240 nan 0.000 0.444 80 I N 0.611 121.268 120.570 0.145 0.000 2.163 80 I HA -0.161 4.016 4.170 0.012 0.000 0.243 80 I C 2.254 178.479 176.117 0.180 0.000 1.085 80 I CA 1.339 62.738 61.300 0.165 0.000 1.347 80 I CB -0.397 37.712 38.000 0.182 0.000 1.044 80 I HN 0.219 nan 8.210 nan 0.000 0.408 81 L N -0.844 120.404 121.223 0.042 0.000 2.072 81 L HA -0.229 4.118 4.340 0.012 0.000 0.205 81 L C 2.643 179.475 176.870 -0.063 0.000 1.079 81 L CA 1.401 56.236 54.840 -0.009 0.000 0.752 81 L CB -0.784 41.196 42.059 -0.132 0.000 0.906 81 L HN 0.228 nan 8.230 nan 0.000 0.436 82 Y N 0.820 120.869 120.300 -0.418 0.000 2.165 82 Y HA -0.302 4.254 4.550 0.010 0.000 0.286 82 Y C 2.520 178.318 175.900 -0.170 0.000 1.155 82 Y CA 1.498 59.347 58.100 -0.418 0.000 1.164 82 Y CB 0.057 38.205 38.460 -0.521 0.000 0.978 82 Y HN 0.021 nan 8.280 nan 0.000 0.513 83 I N -0.970 119.551 120.570 -0.082 0.000 2.142 83 I HA -0.349 3.828 4.170 0.012 0.000 0.240 83 I C 1.910 177.886 176.117 -0.234 0.000 1.078 83 I CA 1.465 62.639 61.300 -0.209 0.000 1.343 83 I CB -0.513 37.345 38.000 -0.236 0.000 1.046 83 I HN 0.144 nan 8.210 nan 0.000 0.405 84 F N 0.291 120.190 119.950 -0.084 0.000 2.216 84 F HA -0.204 4.330 4.527 0.013 0.000 0.300 84 F C 2.264 178.012 175.800 -0.087 0.000 1.085 84 F CA 1.155 59.112 58.000 -0.071 0.000 1.326 84 F CB -0.264 38.704 39.000 -0.055 0.000 1.027 84 F HN 0.015 nan 8.300 nan 0.000 0.497 85 I N -1.175 119.425 120.570 0.050 0.000 2.852 85 I HA 0.026 4.203 4.170 0.012 0.000 0.264 85 I C 2.533 178.591 176.117 -0.098 0.000 1.179 85 I CA 1.265 62.553 61.300 -0.020 0.000 1.480 85 I CB -1.782 36.192 38.000 -0.043 0.000 1.111 85 I HN 0.114 nan 8.210 nan 0.000 0.441 86 G N 0.560 109.232 108.800 -0.214 0.000 2.545 86 G HA2 0.040 4.007 3.960 0.012 0.000 0.212 86 G HA3 0.040 4.007 3.960 0.012 0.000 0.212 86 G C 1.765 176.553 174.900 -0.186 0.000 1.144 86 G CA -0.027 44.899 45.100 -0.291 0.000 0.813 86 G HN 0.201 nan 8.290 nan 0.000 0.531 87 I N 1.622 122.116 120.570 -0.128 0.000 2.163 87 I HA -0.165 4.012 4.170 0.012 0.000 0.243 87 I C 3.048 179.243 176.117 0.130 0.000 1.085 87 I CA 1.224 62.540 61.300 0.027 0.000 1.347 87 I CB -0.405 37.604 38.000 0.014 0.000 1.044 87 I HN 0.244 nan 8.210 nan 0.000 0.408 88 G N 1.093 109.927 108.800 0.057 0.000 2.446 88 G HA2 -0.297 3.670 3.960 0.012 0.000 0.217 88 G HA3 -0.297 3.670 3.960 0.012 0.000 0.217 88 G C 1.644 176.593 174.900 0.081 0.000 1.168 88 G CA 0.931 46.075 45.100 0.074 0.000 0.771 88 G HN 0.290 nan 8.290 nan 0.000 0.551 89 L N 0.660 121.898 121.223 0.024 0.000 2.017 89 L HA 0.008 4.355 4.340 0.012 0.000 0.208 89 L C 2.919 179.807 176.870 0.030 0.000 1.073 89 L CA 1.508 56.355 54.840 0.013 0.000 0.745 89 L CB -0.566 41.464 42.059 -0.048 0.000 0.894 89 L HN 0.080 nan 8.230 nan 0.000 0.432 90 V N -0.658 119.232 119.914 -0.040 0.000 2.343 90 V HA -0.280 3.847 4.120 0.012 0.000 0.247 90 V C 2.288 178.314 176.094 -0.113 0.000 1.051 90 V CA 2.033 64.268 62.300 -0.109 0.000 1.036 90 V CB -0.731 30.929 31.823 -0.273 0.000 0.654 90 V HN 0.371 nan 8.190 nan 0.000 0.451 91 F N 0.985 120.964 119.950 0.048 0.000 2.367 91 F HA 0.108 4.640 4.527 0.010 0.000 0.298 91 F C 2.287 178.143 175.800 0.093 0.000 1.094 91 F CA 1.093 59.127 58.000 0.057 0.000 1.409 91 F CB -0.909 38.096 39.000 0.008 0.000 1.064 91 F HN 0.185 nan 8.300 nan 0.000 0.528 92 G N -0.668 108.268 108.800 0.227 0.000 2.408 92 G HA2 -0.293 3.674 3.960 0.012 0.000 0.217 92 G HA3 -0.293 3.674 3.960 0.012 0.000 0.217 92 G C 1.650 176.684 174.900 0.224 0.000 1.150 92 G CA 0.549 45.766 45.100 0.195 0.000 0.776 92 G HN 0.404 nan 8.290 nan 0.000 0.542 93 F N 1.131 121.117 119.950 0.060 0.000 2.113 93 F HA 0.059 4.592 4.527 0.011 0.000 0.297 93 F C 2.425 178.289 175.800 0.106 0.000 1.103 93 F CA 1.101 59.130 58.000 0.049 0.000 1.248 93 F CB -0.051 38.926 39.000 -0.039 0.000 0.999 93 F HN 0.070 nan 8.300 nan 0.000 0.475 94 I N -0.064 120.458 120.570 -0.079 0.000 2.208 94 I HA -0.340 3.837 4.170 0.012 0.000 0.245 94 I C 2.428 178.500 176.117 -0.074 0.000 1.097 94 I CA 1.811 63.016 61.300 -0.160 0.000 1.363 94 I CB -0.695 37.273 38.000 -0.053 0.000 1.051 94 I HN 0.279 nan 8.210 nan 0.000 0.413 95 H N 1.564 120.624 119.070 -0.016 0.000 2.321 95 H HA -0.142 4.420 4.556 0.011 0.000 0.300 95 H C 2.131 177.444 175.328 -0.025 0.000 1.087 95 H CA 1.680 57.733 56.048 0.008 0.000 1.319 95 H CB 0.168 29.961 29.762 0.052 0.000 1.379 95 H HN -0.048 nan 8.280 nan 0.000 0.501 96 K N 0.236 120.622 120.400 -0.024 0.000 2.148 96 K HA -0.092 4.235 4.320 0.012 0.000 0.204 96 K C 2.298 178.843 176.600 -0.090 0.000 1.050 96 K CA 0.902 57.174 56.287 -0.025 0.000 0.942 96 K CB -0.728 31.878 32.500 0.175 0.000 0.724 96 K HN 0.319 nan 8.250 nan 0.000 0.446 97 L N 1.044 122.164 121.223 -0.173 0.000 2.046 97 L HA -0.100 4.247 4.340 0.012 0.000 0.208 97 L C 2.147 178.864 176.870 -0.254 0.000 1.077 97 L CA 1.943 56.644 54.840 -0.232 0.000 0.747 97 L CB -0.743 41.085 42.059 -0.386 0.000 0.896 97 L HN 0.130 nan 8.230 nan 0.000 0.432 98 A N -0.585 122.097 122.820 -0.230 0.000 1.845 98 A HA -0.149 4.178 4.320 0.012 0.000 0.215 98 A C 2.262 179.715 177.584 -0.219 0.000 1.195 98 A CA 2.647 54.566 52.037 -0.197 0.000 0.616 98 A CB -1.352 17.550 19.000 -0.163 0.000 0.832 98 A HN 0.518 nan 8.150 nan 0.000 0.443 99 V N -2.542 117.194 119.914 -0.297 0.000 2.719 99 V HA -0.034 4.093 4.120 0.012 0.000 0.252 99 V C 1.300 177.281 176.094 -0.188 0.000 1.065 99 V CA 1.979 64.130 62.300 -0.248 0.000 1.086 99 V CB -0.752 30.875 31.823 -0.327 0.000 0.700 99 V HN 0.485 nan 8.190 nan 0.000 0.467 100 N N -0.229 118.349 118.700 -0.204 0.000 2.254 100 N HA 0.240 4.987 4.740 0.012 0.000 0.190 100 N C 1.193 176.538 175.510 -0.274 0.000 1.107 100 N CA 0.948 53.885 53.050 -0.189 0.000 0.869 100 N CB 1.683 40.092 38.487 -0.131 0.000 0.983 100 N HN 0.519 nan 8.380 nan 0.000 0.487 101 V N 0.361 120.077 119.914 -0.330 0.000 3.161 101 V HA 0.048 4.175 4.120 0.012 0.000 0.221 101 V C 1.944 177.896 176.094 -0.237 0.000 1.296 101 V CA 0.320 62.398 62.300 -0.369 0.000 1.306 101 V CB -0.053 31.411 31.823 -0.598 0.000 1.171 101 V HN -0.038 nan 8.190 nan 0.000 0.513 102 Q N 0.052 119.727 119.800 -0.207 0.000 2.046 102 Q HA -0.189 4.158 4.340 0.012 0.000 0.200 102 Q C 2.225 178.156 176.000 -0.114 0.000 0.975 102 Q CA 1.887 57.606 55.803 -0.140 0.000 0.836 102 Q CB -0.246 28.421 28.738 -0.119 0.000 0.896 102 Q HN 0.452 nan 8.270 nan 0.000 0.428 103 L N 1.298 122.449 121.223 -0.120 0.000 1.989 103 L HA -0.121 4.226 4.340 0.012 0.000 0.211 103 L C -0.942 175.877 176.870 -0.085 0.000 1.071 103 L CA 2.091 56.875 54.840 -0.094 0.000 0.749 103 L CB -1.238 40.764 42.059 -0.096 0.000 0.890 103 L HN 0.045 nan 8.230 nan 0.000 0.431 104 P HA -0.148 nan 4.420 nan 0.000 0.216 104 P C 2.046 179.300 177.300 -0.077 0.000 1.150 104 P CA 1.743 64.792 63.100 -0.085 0.000 0.837 104 P CB -0.050 31.590 31.700 -0.100 0.000 0.786 105 S N -1.135 114.512 115.700 -0.088 0.000 2.368 105 S HA -0.126 4.351 4.470 0.012 0.000 0.225 105 S C 1.852 176.418 174.600 -0.058 0.000 1.030 105 S CA 1.009 59.164 58.200 -0.075 0.000 0.999 105 S CB -0.990 62.159 63.200 -0.084 0.000 0.844 105 S HN -0.052 nan 8.310 nan 0.000 0.459 106 I N 1.284 121.819 120.570 -0.058 0.000 2.179 106 I HA -0.185 3.992 4.170 0.012 0.000 0.242 106 I C 2.228 178.322 176.117 -0.039 0.000 1.088 106 I CA 1.111 62.385 61.300 -0.045 0.000 1.357 106 I CB -0.370 37.603 38.000 -0.044 0.000 1.051 106 I HN 0.313 nan 8.210 nan 0.000 0.409 107 L N 0.401 121.599 121.223 -0.042 0.000 2.042 107 L HA -0.229 4.118 4.340 0.012 0.000 0.210 107 L C 2.846 179.697 176.870 -0.033 0.000 1.076 107 L CA 1.848 56.666 54.840 -0.036 0.000 0.749 107 L CB -0.789 41.248 42.059 -0.038 0.000 0.893 107 L HN 0.388 nan 8.230 nan 0.000 0.432 108 S N -0.439 115.239 115.700 -0.037 0.000 2.382 108 S HA -0.144 4.333 4.470 0.012 0.000 0.228 108 S C 1.659 176.242 174.600 -0.028 0.000 1.027 108 S CA 1.213 59.393 58.200 -0.033 0.000 0.991 108 S CB -0.465 62.713 63.200 -0.038 0.000 0.823 108 S HN 0.429 nan 8.310 nan 0.000 0.469 109 N N 1.219 119.901 118.700 -0.029 0.000 2.515 109 N HA 0.214 4.961 4.740 0.012 0.000 0.185 109 N C 1.217 176.714 175.510 -0.021 0.000 1.109 109 N CA 0.473 53.508 53.050 -0.025 0.000 0.903 109 N CB -0.185 38.287 38.487 -0.026 0.000 0.969 109 N HN 0.469 nan 8.380 nan 0.000 0.450 110 L N 0.084 121.294 121.223 -0.021 0.000 2.554 110 L HA 0.179 4.526 4.340 0.012 0.000 0.225 110 L C 0.220 177.080 176.870 -0.016 0.000 1.104 110 L CA 0.016 54.845 54.840 -0.018 0.000 0.866 110 L CB 0.473 42.521 42.059 -0.019 0.000 1.047 110 L HN -0.184 nan 8.230 nan 0.000 0.468 111 V N 2.933 122.837 119.914 -0.017 0.000 2.529 111 V HA 0.079 4.206 4.120 0.012 0.000 0.292 111 V C -1.664 174.422 176.094 -0.013 0.000 1.028 111 V CA -1.052 61.239 62.300 -0.015 0.000 1.074 111 V CB 0.381 32.194 31.823 -0.016 0.000 0.958 111 V HN 0.111 nan 8.190 nan 0.000 0.481 112 P HA 0.417 nan 4.420 nan 0.000 0.280 112 P C -0.665 176.629 177.300 -0.010 0.000 1.244 112 P CA -0.385 62.709 63.100 -0.010 0.000 0.784 112 P CB 1.215 32.910 31.700 -0.009 0.000 0.913 113 R N 0.000 120.495 120.500 -0.009 0.000 2.786 113 R HA 0.000 4.347 4.340 0.012 0.000 0.208 113 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 113 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 113 R HN 0.000 nan 8.270 nan 0.000 0.535