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 3e86_1_B DATA FIRST_RESID 19 DATA SEQUENCE WKDKEFQVLF VLTILTLISG TIFYSTVEGL RPIDALYFSV VTLTTVGDGN DATA SEQUENCE FSPQTDFGKI FTILYIFIGI GLVFGFIHKL AVNVQLPSIL SNLVPR 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 W HA 0.000 nan 4.660 nan 0.000 0.303 19 W C 0.000 176.552 176.519 0.055 0.000 1.175 19 W CA 0.000 57.369 57.345 0.040 0.000 1.226 19 W CB 0.000 29.482 29.460 0.036 0.000 1.126 20 K N 0.859 121.289 120.400 0.049 0.000 2.211 20 K HA -0.138 4.181 4.320 -0.002 0.000 0.204 20 K C 1.474 178.132 176.600 0.097 0.000 1.047 20 K CA 1.889 58.214 56.287 0.064 0.000 0.935 20 K CB -0.205 32.313 32.500 0.030 0.000 0.728 20 K HN 0.510 nan 8.250 nan 0.000 0.452 21 D N 1.052 121.496 120.400 0.074 0.000 2.097 21 D HA -0.146 4.493 4.640 -0.002 0.000 0.195 21 D C 1.624 178.011 176.300 0.145 0.000 0.989 21 D CA 1.333 55.390 54.000 0.094 0.000 0.827 21 D CB 0.256 41.087 40.800 0.052 0.000 0.966 21 D HN -0.078 nan 8.370 nan 0.000 0.456 22 K N 0.425 120.888 120.400 0.105 0.000 2.228 22 K HA -0.078 4.241 4.320 -0.002 0.000 0.202 22 K C 2.046 178.711 176.600 0.109 0.000 1.051 22 K CA 0.597 56.943 56.287 0.097 0.000 0.960 22 K CB -0.359 32.180 32.500 0.066 0.000 0.743 22 K HN 0.472 nan 8.250 nan 0.000 0.458 23 E N 0.420 120.692 120.200 0.121 0.000 2.051 23 E HA -0.183 4.165 4.350 -0.002 0.000 0.192 23 E C 1.884 178.583 176.600 0.165 0.000 0.991 23 E CA 0.852 57.326 56.400 0.123 0.000 0.799 23 E CB -0.183 29.589 29.700 0.119 0.000 0.748 23 E HN 0.233 nan 8.360 nan 0.000 0.449 24 F N 1.497 121.498 119.950 0.085 0.000 2.102 24 F HA -0.176 4.350 4.527 -0.002 0.000 0.298 24 F C 2.332 178.255 175.800 0.205 0.000 1.105 24 F CA 1.780 59.856 58.000 0.127 0.000 1.239 24 F CB -0.062 38.970 39.000 0.053 0.000 0.991 24 F HN 0.039 nan 8.300 nan 0.000 0.474 25 Q N -0.236 119.617 119.800 0.089 0.000 2.084 25 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 25 Q C 2.300 178.320 176.000 0.032 0.000 0.978 25 Q CA 1.889 57.709 55.803 0.029 0.000 0.844 25 Q CB -0.405 28.395 28.738 0.102 0.000 0.898 25 Q HN 0.370 nan 8.270 nan 0.000 0.426 26 V N 1.005 120.941 119.914 0.038 0.000 2.307 26 V HA -0.243 3.876 4.120 -0.002 0.000 0.245 26 V C 2.164 178.255 176.094 -0.006 0.000 1.045 26 V CA 1.473 63.788 62.300 0.025 0.000 1.024 26 V CB -0.458 31.386 31.823 0.035 0.000 0.651 26 V HN 0.339 nan 8.190 nan 0.000 0.449 27 L N -1.145 120.085 121.223 0.011 0.000 2.083 27 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 27 L C 2.354 179.160 176.870 -0.108 0.000 1.083 27 L CA 1.746 56.603 54.840 0.027 0.000 0.752 27 L CB -0.566 41.599 42.059 0.178 0.000 0.899 27 L HN 0.390 nan 8.230 nan 0.000 0.433 28 F N 0.156 119.898 119.950 -0.346 0.000 2.102 28 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 28 F C 2.259 177.810 175.800 -0.415 0.000 1.105 28 F CA 1.593 59.241 58.000 -0.587 0.000 1.239 28 F CB -0.344 38.350 39.000 -0.509 0.000 0.991 28 F HN -0.264 nan 8.300 nan 0.000 0.474 29 V N 1.045 120.846 119.914 -0.189 0.000 2.287 29 V HA -0.334 3.785 4.120 -0.002 0.000 0.248 29 V C 2.531 178.465 176.094 -0.266 0.000 1.053 29 V CA 2.201 64.372 62.300 -0.215 0.000 1.027 29 V CB -0.832 30.968 31.823 -0.039 0.000 0.646 29 V HN 0.409 nan 8.190 nan 0.000 0.447 30 L N -0.468 120.634 121.223 -0.202 0.000 2.083 30 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 30 L C 2.608 179.329 176.870 -0.249 0.000 1.083 30 L CA 1.984 56.722 54.840 -0.171 0.000 0.752 30 L CB -0.897 41.098 42.059 -0.105 0.000 0.899 30 L HN 0.363 nan 8.230 nan 0.000 0.433 31 T N -0.136 114.178 114.554 -0.400 0.000 2.777 31 T HA -0.105 4.244 4.350 -0.002 0.000 0.266 31 T C 1.952 176.378 174.700 -0.457 0.000 1.040 31 T CA 0.983 62.799 62.100 -0.473 0.000 1.141 31 T CB -0.023 68.365 68.868 -0.801 0.000 0.868 31 T HN 0.067 nan 8.240 nan 0.000 0.444 32 I N 1.276 121.480 120.570 -0.610 0.000 2.179 32 I HA -0.074 4.095 4.170 -0.002 0.000 0.242 32 I C 2.360 178.323 176.117 -0.256 0.000 1.088 32 I CA 1.255 62.263 61.300 -0.488 0.000 1.357 32 I CB -1.277 36.335 38.000 -0.646 0.000 1.051 32 I HN 0.275 nan 8.210 nan 0.000 0.409 33 L N 0.041 121.134 121.223 -0.216 0.000 2.083 33 L HA -0.216 4.122 4.340 -0.002 0.000 0.209 33 L C 2.505 179.347 176.870 -0.047 0.000 1.083 33 L CA 1.481 56.257 54.840 -0.106 0.000 0.752 33 L CB -0.999 41.010 42.059 -0.084 0.000 0.899 33 L HN 0.239 nan 8.230 nan 0.000 0.433 34 T N 0.194 114.711 114.554 -0.062 0.000 2.821 34 T HA -0.114 4.235 4.350 -0.002 0.000 0.267 34 T C 1.964 176.747 174.700 0.138 0.000 1.046 34 T CA 1.079 63.200 62.100 0.035 0.000 1.139 34 T CB -0.135 68.704 68.868 -0.048 0.000 0.871 34 T HN 0.209 nan 8.240 nan 0.000 0.454 35 L N 0.046 121.287 121.223 0.031 0.000 2.156 35 L HA 0.075 4.414 4.340 -0.002 0.000 0.208 35 L C 2.341 179.265 176.870 0.089 0.000 1.095 35 L CA 0.851 55.744 54.840 0.087 0.000 0.770 35 L CB -0.466 41.575 42.059 -0.031 0.000 0.914 35 L HN 0.261 nan 8.230 nan 0.000 0.439 36 I N -0.798 119.788 120.570 0.026 0.000 2.202 36 I HA -0.298 3.871 4.170 -0.002 0.000 0.242 36 I C 2.845 178.992 176.117 0.049 0.000 1.091 36 I CA 1.392 62.705 61.300 0.022 0.000 1.368 36 I CB -0.223 37.771 38.000 -0.011 0.000 1.058 36 I HN 0.228 nan 8.210 nan 0.000 0.410 37 S N 0.806 116.547 115.700 0.069 0.000 2.383 37 S HA -0.156 4.313 4.470 -0.002 0.000 0.229 37 S C 2.062 176.689 174.600 0.044 0.000 1.030 37 S CA 1.760 60.006 58.200 0.075 0.000 1.002 37 S CB -0.594 62.680 63.200 0.123 0.000 0.829 37 S HN 0.548 nan 8.310 nan 0.000 0.467 38 G N -0.210 108.640 108.800 0.083 0.000 2.430 38 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.216 38 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.216 38 G C 1.468 176.448 174.900 0.134 0.000 1.146 38 G CA 1.138 46.223 45.100 -0.026 0.000 0.793 38 G HN 0.560 nan 8.290 nan 0.000 0.537 39 T N 1.497 116.140 114.554 0.147 0.000 2.737 39 T HA -0.029 4.320 4.350 -0.002 0.000 0.265 39 T C 2.379 177.111 174.700 0.052 0.000 1.038 39 T CA 0.826 63.008 62.100 0.136 0.000 1.144 39 T CB -0.132 68.789 68.868 0.088 0.000 0.866 39 T HN 0.227 nan 8.240 nan 0.000 0.434 40 I N 0.229 120.801 120.570 0.004 0.000 2.179 40 I HA -0.141 4.028 4.170 -0.002 0.000 0.242 40 I C 2.139 178.173 176.117 -0.138 0.000 1.088 40 I CA 1.422 62.693 61.300 -0.049 0.000 1.357 40 I CB -0.393 37.586 38.000 -0.036 0.000 1.051 40 I HN 0.152 nan 8.210 nan 0.000 0.409 41 F N 1.059 120.780 119.950 -0.382 0.000 2.075 41 F HA -0.285 4.241 4.527 -0.001 0.000 0.297 41 F C 2.377 177.820 175.800 -0.595 0.000 1.113 41 F CA 1.757 59.346 58.000 -0.685 0.000 1.218 41 F CB -0.496 37.662 39.000 -1.403 0.000 0.984 41 F HN -0.047 nan 8.300 nan 0.000 0.472 42 Y N 0.051 120.307 120.300 -0.073 0.000 2.293 42 Y HA -0.202 4.347 4.550 -0.002 0.000 0.291 42 Y C 2.897 178.693 175.900 -0.175 0.000 1.137 42 Y CA 1.071 59.125 58.100 -0.077 0.000 1.202 42 Y CB -0.698 37.808 38.460 0.076 0.000 0.990 42 Y HN 0.183 nan 8.280 nan 0.000 0.537 43 S N -0.934 114.755 115.700 -0.019 0.000 2.387 43 S HA -0.174 4.295 4.470 -0.002 0.000 0.226 43 S C 1.943 176.472 174.600 -0.119 0.000 1.026 43 S CA 1.391 59.555 58.200 -0.061 0.000 0.972 43 S CB -1.063 62.114 63.200 -0.039 0.000 0.814 43 S HN 0.553 nan 8.310 nan 0.000 0.477 44 T N 0.374 114.811 114.554 -0.194 0.000 2.837 44 T HA 0.135 4.484 4.350 -0.002 0.000 0.242 44 T C 1.833 176.377 174.700 -0.260 0.000 1.044 44 T CA 0.898 62.874 62.100 -0.207 0.000 1.202 44 T CB -1.139 67.599 68.868 -0.215 0.000 0.905 44 T HN 0.153 nan 8.240 nan 0.000 0.413 45 V N 2.237 121.864 119.914 -0.478 0.000 2.380 45 V HA -0.099 4.020 4.120 -0.002 0.000 0.251 45 V C 2.551 178.491 176.094 -0.257 0.000 1.063 45 V CA 1.992 64.001 62.300 -0.484 0.000 1.055 45 V CB -0.687 30.450 31.823 -1.143 0.000 0.657 45 V HN 0.561 nan 8.190 nan 0.000 0.455 46 E N -0.648 119.433 120.200 -0.199 0.000 2.498 46 E HA 0.208 4.557 4.350 -0.002 0.000 0.203 46 E C 1.520 178.113 176.600 -0.013 0.000 1.013 46 E CA 0.651 57.054 56.400 0.004 0.000 0.927 46 E CB 0.562 30.384 29.700 0.204 0.000 1.012 46 E HN 0.607 nan 8.360 nan 0.000 0.482 47 G N 2.363 111.120 108.800 -0.073 0.000 2.366 47 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.299 47 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.299 47 G C 0.148 175.002 174.900 -0.078 0.000 1.020 47 G CA 0.467 45.528 45.100 -0.066 0.000 1.026 47 G HN 0.156 nan 8.290 nan 0.000 0.512 48 L N -0.717 120.444 121.223 -0.103 0.000 2.352 48 L HA 0.563 4.902 4.340 -0.002 0.000 0.269 48 L C 1.446 178.255 176.870 -0.100 0.000 1.034 48 L CA -1.266 53.480 54.840 -0.155 0.000 0.806 48 L CB 0.936 42.834 42.059 -0.267 0.000 1.244 48 L HN 0.129 nan 8.230 nan 0.000 0.447 49 R N 1.298 121.738 120.500 -0.101 0.000 2.734 49 R HA 0.052 4.391 4.340 -0.002 0.000 0.266 49 R C -1.620 174.656 176.300 -0.040 0.000 1.044 49 R CA -1.271 54.791 56.100 -0.063 0.000 1.128 49 R CB 0.465 30.728 30.300 -0.062 0.000 1.010 49 R HN 0.334 nan 8.270 nan 0.000 0.461 50 P HA -0.180 nan 4.420 nan 0.000 0.215 50 P C 1.239 178.557 177.300 0.029 0.000 1.153 50 P CA 0.959 64.063 63.100 0.007 0.000 0.853 50 P CB 0.054 31.756 31.700 0.003 0.000 0.788 51 I N -0.335 120.246 120.570 0.019 0.000 2.286 51 I HA -0.203 3.965 4.170 -0.002 0.000 0.248 51 I C 1.269 177.427 176.117 0.068 0.000 1.115 51 I CA 1.895 63.220 61.300 0.042 0.000 1.392 51 I CB -0.794 37.217 38.000 0.019 0.000 1.065 51 I HN -0.181 nan 8.210 nan 0.000 0.418 52 D N 0.669 121.075 120.400 0.010 0.000 2.123 52 D HA -0.032 4.606 4.640 -0.002 0.000 0.200 52 D C 2.267 178.599 176.300 0.054 0.000 0.976 52 D CA 1.446 55.439 54.000 -0.011 0.000 0.831 52 D CB -0.306 40.409 40.800 -0.141 0.000 0.974 52 D HN 0.453 nan 8.370 nan 0.000 0.469 53 A N 0.663 123.508 122.820 0.042 0.000 1.930 53 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 53 A C 2.107 179.836 177.584 0.242 0.000 1.175 53 A CA 0.917 53.039 52.037 0.143 0.000 0.627 53 A CB -0.611 18.483 19.000 0.157 0.000 0.815 53 A HN 0.249 nan 8.150 nan 0.000 0.443 54 L N -1.639 119.692 121.223 0.179 0.000 2.056 54 L HA -0.106 4.232 4.340 -0.002 0.000 0.207 54 L C 2.276 179.244 176.870 0.163 0.000 1.078 54 L CA 2.339 57.276 54.840 0.163 0.000 0.749 54 L CB -0.984 41.141 42.059 0.111 0.000 0.901 54 L HN 0.502 nan 8.230 nan 0.000 0.433 55 Y N -0.855 119.484 120.300 0.065 0.000 2.181 55 Y HA -0.315 4.234 4.550 -0.002 0.000 0.288 55 Y C 2.342 178.281 175.900 0.065 0.000 1.146 55 Y CA 2.099 60.230 58.100 0.051 0.000 1.164 55 Y CB -0.577 37.906 38.460 0.038 0.000 0.982 55 Y HN 0.303 nan 8.280 nan 0.000 0.515 56 F N 0.211 120.231 119.950 0.116 0.000 2.134 56 F HA -0.175 4.351 4.527 -0.002 0.000 0.299 56 F C 2.442 178.226 175.800 -0.025 0.000 1.097 56 F CA 1.883 59.883 58.000 0.000 0.000 1.264 56 F CB -0.759 38.139 39.000 -0.170 0.000 1.001 56 F HN -0.014 nan 8.300 nan 0.000 0.479 57 S N -0.181 115.561 115.700 0.070 0.000 2.356 57 S HA -0.175 4.294 4.470 -0.002 0.000 0.223 57 S C 2.232 176.827 174.600 -0.009 0.000 1.032 57 S CA 1.426 59.757 58.200 0.218 0.000 1.005 57 S CB -0.694 62.760 63.200 0.424 0.000 0.867 57 S HN 0.244 nan 8.310 nan 0.000 0.449 58 V N 2.176 122.035 119.914 -0.092 0.000 2.261 58 V HA -0.162 3.957 4.120 -0.002 0.000 0.246 58 V C 2.518 178.453 176.094 -0.265 0.000 1.047 58 V CA 1.874 64.067 62.300 -0.178 0.000 1.015 58 V CB -0.929 30.783 31.823 -0.185 0.000 0.642 58 V HN 0.577 nan 8.190 nan 0.000 0.446 59 V N -2.680 117.002 119.914 -0.387 0.000 2.626 59 V HA -0.171 3.948 4.120 -0.002 0.000 0.252 59 V C 2.117 178.038 176.094 -0.288 0.000 1.067 59 V CA 2.321 64.411 62.300 -0.350 0.000 1.081 59 V CB -1.230 30.343 31.823 -0.417 0.000 0.686 59 V HN 0.528 nan 8.190 nan 0.000 0.468 60 T N 1.205 115.525 114.554 -0.390 0.000 2.770 60 T HA 0.124 4.473 4.350 -0.002 0.000 0.263 60 T C 1.833 176.408 174.700 -0.209 0.000 1.039 60 T CA 1.804 63.692 62.100 -0.353 0.000 1.142 60 T CB -0.313 68.247 68.868 -0.513 0.000 0.868 60 T HN 0.411 nan 8.240 nan 0.000 0.435 61 L N 1.552 122.648 121.223 -0.212 0.000 2.376 61 L HA -0.009 4.330 4.340 -0.002 0.000 0.219 61 L C 2.584 179.394 176.870 -0.100 0.000 1.133 61 L CA 1.213 55.928 54.840 -0.208 0.000 0.816 61 L CB -0.822 41.053 42.059 -0.306 0.000 0.933 61 L HN 0.449 nan 8.230 nan 0.000 0.449 62 T N -5.340 109.149 114.554 -0.107 0.000 3.086 62 T HA -0.008 4.341 4.350 -0.002 0.000 0.250 62 T C 1.213 176.041 174.700 0.212 0.000 1.074 62 T CA 0.692 62.774 62.100 -0.030 0.000 0.988 62 T CB -0.052 68.734 68.868 -0.137 0.000 0.988 62 T HN 0.421 nan 8.240 nan 0.000 0.530 63 T N -1.222 113.373 114.554 0.068 0.000 6.885 63 T HA -0.270 4.078 4.350 -0.002 0.000 0.286 63 T C 1.141 175.839 174.700 -0.004 0.000 2.119 63 T CA 0.806 62.915 62.100 0.015 0.000 3.358 63 T CB -2.725 66.150 68.868 0.012 0.000 1.764 63 T HN 0.359 nan 8.240 nan 0.000 1.202 64 V N 1.493 121.398 119.914 -0.015 0.000 2.343 64 V HA 0.348 4.467 4.120 -0.002 0.000 0.247 64 V C 2.280 178.362 176.094 -0.021 0.000 1.051 64 V CA 2.199 64.489 62.300 -0.017 0.000 1.036 64 V CB -1.459 30.338 31.823 -0.043 0.000 0.654 64 V HN 2.010 nan 8.190 nan 0.000 0.451 65 G N 0.213 108.978 108.800 -0.058 0.000 2.730 65 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.686 65 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.686 65 G C -0.924 174.000 174.900 0.041 0.000 1.343 65 G CA -0.058 45.025 45.100 -0.028 0.000 0.826 65 G HN 0.392 nan 8.290 nan 0.000 0.582 66 D N 0.134 120.616 120.400 0.136 0.000 2.462 66 D HA 0.550 5.189 4.640 -0.002 0.000 0.245 66 D C 1.364 177.801 176.300 0.229 0.000 1.122 66 D CA 0.513 54.678 54.000 0.276 0.000 0.864 66 D CB 0.779 41.889 40.800 0.517 0.000 1.098 66 D HN 0.868 nan 8.370 nan 0.000 0.541 67 G N 3.087 111.990 108.800 0.172 0.000 2.776 67 G HA2 -0.177 3.781 3.960 -0.002 0.000 0.209 67 G HA3 -0.177 3.781 3.960 -0.002 0.000 0.209 67 G C 1.053 176.024 174.900 0.118 0.000 1.145 67 G CA 0.134 45.307 45.100 0.122 0.000 0.791 67 G HN 0.450 nan 8.290 nan 0.000 0.530 68 N N -1.118 117.679 118.700 0.161 0.000 2.382 68 N HA 0.130 4.869 4.740 -0.002 0.000 0.200 68 N C -0.662 174.962 175.510 0.189 0.000 1.122 68 N CA -0.225 52.910 53.050 0.142 0.000 0.870 68 N CB 0.847 39.405 38.487 0.118 0.000 1.176 68 N HN 0.282 nan 8.380 nan 0.000 0.474 69 F N 1.407 121.399 119.950 0.071 0.000 2.495 69 F HA 0.517 5.042 4.527 -0.002 0.000 0.327 69 F C -0.697 175.111 175.800 0.013 0.000 1.103 69 F CA -0.533 57.463 58.000 -0.007 0.000 0.949 69 F CB 1.599 40.542 39.000 -0.095 0.000 1.142 69 F HN -0.338 nan 8.300 nan 0.000 0.457 70 S N 5.791 120.890 115.700 -1.001 0.000 2.547 70 S HA 0.469 4.937 4.470 -0.002 0.000 0.281 70 S C -2.823 171.088 174.600 -1.148 0.000 1.118 70 S CA -1.243 56.532 58.200 -0.709 0.000 0.947 70 S CB 2.173 65.204 63.200 -0.282 0.000 1.053 70 S HN 0.378 nan 8.310 nan 0.000 0.482 71 P HA 0.038 nan 4.420 nan 0.000 0.264 71 P C 0.278 177.427 177.300 -0.251 0.000 1.179 71 P CA 0.269 63.144 63.100 -0.374 0.000 0.763 71 P CB 0.448 32.179 31.700 0.053 0.000 0.806 72 Q N 0.295 120.021 119.800 -0.123 0.000 2.373 72 Q HA 0.041 4.379 4.340 -0.002 0.000 0.210 72 Q C 0.959 176.974 176.000 0.026 0.000 0.913 72 Q CA 0.925 56.697 55.803 -0.052 0.000 0.911 72 Q CB -0.206 28.522 28.738 -0.016 0.000 1.040 72 Q HN 0.606 nan 8.270 nan 0.000 0.521 73 T N -1.763 112.838 114.554 0.079 0.000 2.881 73 T HA 0.254 4.603 4.350 -0.002 0.000 0.278 73 T C 0.400 175.193 174.700 0.154 0.000 0.982 73 T CA -0.557 61.613 62.100 0.117 0.000 0.989 73 T CB 1.139 70.100 68.868 0.154 0.000 1.058 73 T HN -0.229 nan 8.240 nan 0.000 0.529 74 D N -0.599 119.901 120.400 0.167 0.000 2.277 74 D HA 0.107 4.746 4.640 -0.002 0.000 0.208 74 D C 1.281 177.759 176.300 0.298 0.000 0.962 74 D CA 0.568 54.678 54.000 0.183 0.000 0.865 74 D CB -0.255 40.627 40.800 0.136 0.000 0.939 74 D HN 0.635 nan 8.370 nan 0.000 0.510 75 F N 0.634 120.670 119.950 0.143 0.000 2.206 75 F HA -0.005 4.521 4.527 -0.002 0.000 0.298 75 F C 2.210 178.224 175.800 0.357 0.000 1.090 75 F CA 0.854 58.980 58.000 0.210 0.000 1.323 75 F CB 0.266 39.365 39.000 0.165 0.000 1.028 75 F HN 0.010 nan 8.300 nan 0.000 0.492 76 G N 0.255 109.264 108.800 0.349 0.000 2.421 76 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.217 76 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.217 76 G C 1.544 176.649 174.900 0.342 0.000 1.143 76 G CA 0.423 45.757 45.100 0.391 0.000 0.784 76 G HN 0.274 nan 8.290 nan 0.000 0.541 77 K N 0.312 120.867 120.400 0.259 0.000 2.062 77 K HA 0.044 4.363 4.320 -0.002 0.000 0.205 77 K C 2.437 179.151 176.600 0.190 0.000 1.051 77 K CA 1.115 57.528 56.287 0.210 0.000 0.941 77 K CB -0.224 32.367 32.500 0.152 0.000 0.719 77 K HN 0.423 nan 8.250 nan 0.000 0.440 78 I N -0.134 120.552 120.570 0.192 0.000 2.439 78 I HA -0.149 4.020 4.170 -0.002 0.000 0.251 78 I C 1.914 178.090 176.117 0.097 0.000 1.139 78 I CA 1.448 62.840 61.300 0.154 0.000 1.438 78 I CB -0.898 37.211 38.000 0.183 0.000 1.085 78 I HN 0.037 nan 8.210 nan 0.000 0.427 79 F N 2.941 122.823 119.950 -0.114 0.000 2.113 79 F HA -0.156 4.371 4.527 -0.001 0.000 0.297 79 F C 2.396 178.086 175.800 -0.184 0.000 1.103 79 F CA 2.477 60.252 58.000 -0.376 0.000 1.248 79 F CB -0.675 37.651 39.000 -1.124 0.000 0.999 79 F HN 0.025 nan 8.300 nan 0.000 0.475 80 T N 1.770 116.395 114.554 0.118 0.000 2.684 80 T HA -0.218 4.131 4.350 -0.002 0.000 0.267 80 T C 2.109 176.868 174.700 0.098 0.000 1.036 80 T CA 2.105 64.349 62.100 0.240 0.000 1.148 80 T CB -0.539 68.588 68.868 0.431 0.000 0.863 80 T HN 0.302 nan 8.240 nan 0.000 0.436 81 I N 0.558 121.184 120.570 0.093 0.000 2.163 81 I HA -0.166 4.003 4.170 -0.002 0.000 0.243 81 I C 2.242 178.445 176.117 0.143 0.000 1.085 81 I CA 1.335 62.711 61.300 0.127 0.000 1.347 81 I CB -0.345 37.747 38.000 0.155 0.000 1.044 81 I HN 0.215 nan 8.210 nan 0.000 0.408 82 L N -0.931 120.299 121.223 0.012 0.000 2.109 82 L HA -0.230 4.109 4.340 -0.002 0.000 0.207 82 L C 2.594 179.412 176.870 -0.086 0.000 1.086 82 L CA 1.342 56.169 54.840 -0.023 0.000 0.760 82 L CB -0.695 41.293 42.059 -0.119 0.000 0.910 82 L HN 0.246 nan 8.230 nan 0.000 0.437 83 Y N 0.635 120.657 120.300 -0.463 0.000 2.181 83 Y HA -0.272 4.277 4.550 -0.002 0.000 0.288 83 Y C 2.485 178.257 175.900 -0.214 0.000 1.146 83 Y CA 1.371 59.182 58.100 -0.482 0.000 1.164 83 Y CB 0.098 38.137 38.460 -0.702 0.000 0.982 83 Y HN 0.023 nan 8.280 nan 0.000 0.515 84 I N -0.911 119.578 120.570 -0.135 0.000 2.142 84 I HA -0.342 3.827 4.170 -0.002 0.000 0.240 84 I C 1.844 177.803 176.117 -0.264 0.000 1.078 84 I CA 1.431 62.584 61.300 -0.245 0.000 1.343 84 I CB -0.457 37.384 38.000 -0.265 0.000 1.046 84 I HN 0.148 nan 8.210 nan 0.000 0.405 85 F N 0.231 120.121 119.950 -0.101 0.000 2.234 85 F HA -0.185 4.340 4.527 -0.002 0.000 0.299 85 F C 2.262 178.007 175.800 -0.092 0.000 1.087 85 F CA 1.101 59.053 58.000 -0.081 0.000 1.340 85 F CB -0.260 38.703 39.000 -0.062 0.000 1.031 85 F HN -0.001 nan 8.300 nan 0.000 0.500 86 I N -1.083 119.517 120.570 0.050 0.000 2.716 86 I HA 0.004 4.173 4.170 -0.002 0.000 0.259 86 I C 2.493 178.553 176.117 -0.094 0.000 1.172 86 I CA 1.338 62.628 61.300 -0.017 0.000 1.478 86 I CB -1.764 36.214 38.000 -0.036 0.000 1.104 86 I HN 0.130 nan 8.210 nan 0.000 0.439 87 G N 0.255 108.928 108.800 -0.210 0.000 2.709 87 G HA2 0.085 4.043 3.960 -0.002 0.000 0.208 87 G HA3 0.085 4.043 3.960 -0.002 0.000 0.208 87 G C 1.742 176.527 174.900 -0.192 0.000 1.129 87 G CA -0.060 44.868 45.100 -0.288 0.000 0.793 87 G HN 0.188 nan 8.290 nan 0.000 0.524 88 I N 1.598 122.087 120.570 -0.135 0.000 2.226 88 I HA -0.120 4.048 4.170 -0.002 0.000 0.245 88 I C 3.001 179.197 176.117 0.132 0.000 1.100 88 I CA 1.145 62.457 61.300 0.020 0.000 1.374 88 I CB -0.261 37.733 38.000 -0.010 0.000 1.057 88 I HN 0.241 nan 8.210 nan 0.000 0.413 89 G N 1.125 109.958 108.800 0.056 0.000 2.446 89 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.217 89 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.217 89 G C 1.637 176.586 174.900 0.082 0.000 1.168 89 G CA 0.820 45.966 45.100 0.077 0.000 0.771 89 G HN 0.289 nan 8.290 nan 0.000 0.551 90 L N 0.742 121.979 121.223 0.024 0.000 2.017 90 L HA 0.007 4.345 4.340 -0.002 0.000 0.208 90 L C 2.880 179.764 176.870 0.022 0.000 1.073 90 L CA 1.540 56.387 54.840 0.012 0.000 0.745 90 L CB -0.600 41.431 42.059 -0.046 0.000 0.894 90 L HN 0.074 nan 8.230 nan 0.000 0.432 91 V N -0.628 119.255 119.914 -0.052 0.000 2.407 91 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 91 V C 2.290 178.271 176.094 -0.189 0.000 1.055 91 V CA 1.989 64.208 62.300 -0.136 0.000 1.049 91 V CB -0.737 30.916 31.823 -0.284 0.000 0.662 91 V HN 0.378 nan 8.190 nan 0.000 0.455 92 F N 0.961 120.937 119.950 0.043 0.000 2.367 92 F HA 0.102 4.628 4.527 -0.002 0.000 0.298 92 F C 2.296 178.151 175.800 0.091 0.000 1.094 92 F CA 1.126 59.158 58.000 0.053 0.000 1.409 92 F CB -0.902 38.100 39.000 0.004 0.000 1.064 92 F HN 0.188 nan 8.300 nan 0.000 0.528 93 G N -0.684 108.238 108.800 0.203 0.000 2.408 93 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.217 93 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.217 93 G C 1.653 176.675 174.900 0.205 0.000 1.150 93 G CA 0.511 45.723 45.100 0.186 0.000 0.776 93 G HN 0.396 nan 8.290 nan 0.000 0.542 94 F N 1.162 121.137 119.950 0.042 0.000 2.113 94 F HA 0.029 4.555 4.527 -0.002 0.000 0.297 94 F C 2.435 178.287 175.800 0.087 0.000 1.103 94 F CA 1.167 59.188 58.000 0.035 0.000 1.248 94 F CB -0.044 38.925 39.000 -0.052 0.000 0.999 94 F HN 0.074 nan 8.300 nan 0.000 0.475 95 I N -0.164 120.347 120.570 -0.098 0.000 2.226 95 I HA -0.336 3.833 4.170 -0.002 0.000 0.245 95 I C 2.414 178.480 176.117 -0.086 0.000 1.100 95 I CA 1.790 62.989 61.300 -0.168 0.000 1.374 95 I CB -0.695 37.247 38.000 -0.097 0.000 1.057 95 I HN 0.266 nan 8.210 nan 0.000 0.413 96 H N 1.413 120.462 119.070 -0.035 0.000 2.321 96 H HA -0.162 4.393 4.556 -0.002 0.000 0.300 96 H C 2.080 177.386 175.328 -0.037 0.000 1.087 96 H CA 1.822 57.867 56.048 -0.005 0.000 1.319 96 H CB 0.131 29.920 29.762 0.044 0.000 1.379 96 H HN -0.040 nan 8.280 nan 0.000 0.501 97 K N 0.033 120.390 120.400 -0.073 0.000 2.097 97 K HA -0.037 4.282 4.320 -0.002 0.000 0.205 97 K C 2.136 178.661 176.600 -0.125 0.000 1.050 97 K CA 0.936 57.183 56.287 -0.067 0.000 0.938 97 K CB -0.562 32.023 32.500 0.142 0.000 0.718 97 K HN 0.267 nan 8.250 nan 0.000 0.442 98 L N 0.354 121.450 121.223 -0.210 0.000 2.046 98 L HA -0.078 4.261 4.340 -0.002 0.000 0.208 98 L C 1.956 178.663 176.870 -0.271 0.000 1.077 98 L CA 1.960 56.640 54.840 -0.266 0.000 0.747 98 L CB -0.829 40.998 42.059 -0.387 0.000 0.896 98 L HN 0.152 nan 8.230 nan 0.000 0.432 99 A N -1.059 121.618 122.820 -0.239 0.000 1.858 99 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 99 A C 2.182 179.635 177.584 -0.219 0.000 1.190 99 A CA 2.157 54.075 52.037 -0.197 0.000 0.617 99 A CB -1.056 17.852 19.000 -0.152 0.000 0.827 99 A HN 0.300 nan 8.150 nan 0.000 0.443 100 V N 0.602 120.336 119.914 -0.300 0.000 2.649 100 V HA -0.094 4.025 4.120 -0.002 0.000 0.248 100 V C 1.417 177.393 176.094 -0.197 0.000 1.054 100 V CA 1.708 63.855 62.300 -0.255 0.000 1.073 100 V CB -0.690 30.926 31.823 -0.346 0.000 0.699 100 V HN 0.557 nan 8.190 nan 0.000 0.463 101 N N -0.975 117.594 118.700 -0.218 0.000 2.205 101 N HA 0.149 4.888 4.740 -0.002 0.000 0.201 101 N C 0.986 176.321 175.510 -0.291 0.000 1.128 101 N CA 0.431 53.360 53.050 -0.201 0.000 0.867 101 N CB 1.688 40.091 38.487 -0.140 0.000 0.996 101 N HN 0.367 nan 8.380 nan 0.000 0.503 102 V N 0.204 119.910 119.914 -0.346 0.000 3.161 102 V HA 0.048 4.167 4.120 -0.002 0.000 0.221 102 V C 1.885 177.832 176.094 -0.245 0.000 1.296 102 V CA 0.340 62.409 62.300 -0.386 0.000 1.306 102 V CB -0.001 31.448 31.823 -0.624 0.000 1.171 102 V HN -0.031 nan 8.190 nan 0.000 0.513 103 Q N 0.084 119.756 119.800 -0.213 0.000 2.046 103 Q HA -0.173 4.166 4.340 -0.002 0.000 0.200 103 Q C 2.212 178.142 176.000 -0.115 0.000 0.975 103 Q CA 1.819 57.537 55.803 -0.142 0.000 0.836 103 Q CB -0.218 28.448 28.738 -0.119 0.000 0.896 103 Q HN 0.461 nan 8.270 nan 0.000 0.428 104 L N 1.379 122.529 121.223 -0.121 0.000 1.989 104 L HA -0.103 4.236 4.340 -0.002 0.000 0.211 104 L C -0.940 175.878 176.870 -0.085 0.000 1.071 104 L CA 2.044 56.828 54.840 -0.094 0.000 0.749 104 L CB -1.205 40.797 42.059 -0.095 0.000 0.890 104 L HN 0.033 nan 8.230 nan 0.000 0.431 105 P HA -0.140 nan 4.420 nan 0.000 0.217 105 P C 2.030 179.284 177.300 -0.077 0.000 1.150 105 P CA 1.711 64.760 63.100 -0.085 0.000 0.832 105 P CB -0.035 31.605 31.700 -0.101 0.000 0.787 106 S N -1.152 114.495 115.700 -0.089 0.000 2.368 106 S HA -0.109 4.360 4.470 -0.002 0.000 0.224 106 S C 1.856 176.422 174.600 -0.058 0.000 1.029 106 S CA 0.924 59.079 58.200 -0.075 0.000 0.988 106 S CB -0.987 62.163 63.200 -0.084 0.000 0.838 106 S HN -0.058 nan 8.310 nan 0.000 0.462 107 I N 1.314 121.850 120.570 -0.058 0.000 2.179 107 I HA -0.187 3.982 4.170 -0.002 0.000 0.242 107 I C 2.217 178.311 176.117 -0.039 0.000 1.088 107 I CA 1.130 62.404 61.300 -0.045 0.000 1.357 107 I CB -0.331 37.642 38.000 -0.044 0.000 1.051 107 I HN 0.317 nan 8.210 nan 0.000 0.409 108 L N 0.279 121.477 121.223 -0.042 0.000 2.046 108 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 108 L C 2.830 179.681 176.870 -0.033 0.000 1.077 108 L CA 1.787 56.605 54.840 -0.036 0.000 0.747 108 L CB -0.765 41.271 42.059 -0.038 0.000 0.896 108 L HN 0.380 nan 8.230 nan 0.000 0.432 109 S N -0.494 115.184 115.700 -0.037 0.000 2.399 109 S HA -0.145 4.324 4.470 -0.002 0.000 0.231 109 S C 1.677 176.260 174.600 -0.028 0.000 1.022 109 S CA 1.188 59.368 58.200 -0.033 0.000 0.983 109 S CB -0.447 62.730 63.200 -0.037 0.000 0.803 109 S HN 0.421 nan 8.310 nan 0.000 0.480 110 N N 1.202 119.885 118.700 -0.029 0.000 2.515 110 N HA 0.215 4.953 4.740 -0.002 0.000 0.185 110 N C 1.184 176.681 175.510 -0.020 0.000 1.109 110 N CA 0.489 53.524 53.050 -0.024 0.000 0.903 110 N CB -0.186 38.285 38.487 -0.025 0.000 0.969 110 N HN 0.475 nan 8.380 nan 0.000 0.450 111 L N 0.093 121.304 121.223 -0.021 0.000 2.585 111 L HA 0.185 4.524 4.340 -0.002 0.000 0.226 111 L C 0.177 177.038 176.870 -0.016 0.000 1.113 111 L CA -0.008 54.821 54.840 -0.018 0.000 0.876 111 L CB 0.492 42.540 42.059 -0.018 0.000 1.072 111 L HN -0.193 nan 8.230 nan 0.000 0.468 112 V N 3.007 122.910 119.914 -0.017 0.000 2.521 112 V HA 0.093 4.212 4.120 -0.002 0.000 0.286 112 V C -1.634 174.452 176.094 -0.013 0.000 1.034 112 V CA -1.034 61.257 62.300 -0.015 0.000 1.045 112 V CB 0.378 32.191 31.823 -0.017 0.000 0.974 112 V HN 0.114 nan 8.190 nan 0.000 0.480 113 P HA 0.480 nan 4.420 nan 0.000 0.284 113 P C -0.720 176.575 177.300 -0.009 0.000 1.253 113 P CA -0.524 62.570 63.100 -0.010 0.000 0.800 113 P CB 1.416 33.111 31.700 -0.009 0.000 0.961 114 R N 0.000 120.495 120.500 -0.009 0.000 2.786 114 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 114 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 114 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535