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 3e8b_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 0.000 176.554 176.519 0.058 0.000 1.175 19 W CA 0.000 57.370 57.345 0.042 0.000 1.226 19 W CB 0.000 29.483 29.460 0.038 0.000 1.126 20 K N 0.857 121.287 120.400 0.051 0.000 2.211 20 K HA -0.115 4.204 4.320 -0.002 0.000 0.204 20 K C 1.432 178.089 176.600 0.095 0.000 1.047 20 K CA 1.809 58.136 56.287 0.066 0.000 0.935 20 K CB -0.178 32.341 32.500 0.031 0.000 0.728 20 K HN 0.516 nan 8.250 nan 0.000 0.452 21 D N 1.060 121.504 120.400 0.073 0.000 2.097 21 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 21 D C 1.656 178.043 176.300 0.146 0.000 0.984 21 D CA 1.284 55.338 54.000 0.090 0.000 0.826 21 D CB 0.285 41.115 40.800 0.051 0.000 0.973 21 D HN -0.089 nan 8.370 nan 0.000 0.460 22 K N 0.472 120.937 120.400 0.110 0.000 2.167 22 K HA -0.074 4.245 4.320 -0.002 0.000 0.203 22 K C 2.031 178.702 176.600 0.120 0.000 1.052 22 K CA 0.548 56.898 56.287 0.105 0.000 0.956 22 K CB -0.383 32.160 32.500 0.072 0.000 0.735 22 K HN 0.453 nan 8.250 nan 0.000 0.451 23 E N 0.462 120.738 120.200 0.127 0.000 2.058 23 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 23 E C 1.898 178.603 176.600 0.176 0.000 0.997 23 E CA 1.045 57.524 56.400 0.131 0.000 0.801 23 E CB -0.199 29.576 29.700 0.125 0.000 0.746 23 E HN 0.241 nan 8.360 nan 0.000 0.450 24 F N 1.457 121.460 119.950 0.088 0.000 2.102 24 F HA -0.171 4.355 4.527 -0.002 0.000 0.298 24 F C 2.353 178.279 175.800 0.210 0.000 1.105 24 F CA 1.778 59.855 58.000 0.128 0.000 1.239 24 F CB -0.099 38.930 39.000 0.049 0.000 0.991 24 F HN 0.039 nan 8.300 nan 0.000 0.474 25 Q N -0.149 119.719 119.800 0.113 0.000 2.084 25 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 25 Q C 2.308 178.338 176.000 0.051 0.000 0.978 25 Q CA 1.948 57.786 55.803 0.059 0.000 0.844 25 Q CB -0.469 28.349 28.738 0.132 0.000 0.898 25 Q HN 0.379 nan 8.270 nan 0.000 0.426 26 V N 1.044 120.988 119.914 0.050 0.000 2.358 26 V HA -0.239 3.879 4.120 -0.002 0.000 0.246 26 V C 2.177 178.270 176.094 -0.002 0.000 1.047 26 V CA 1.449 63.766 62.300 0.029 0.000 1.035 26 V CB -0.462 31.385 31.823 0.039 0.000 0.658 26 V HN 0.339 nan 8.190 nan 0.000 0.452 27 L N -1.216 120.020 121.223 0.020 0.000 2.083 27 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 27 L C 2.366 179.187 176.870 -0.081 0.000 1.083 27 L CA 1.677 56.539 54.840 0.038 0.000 0.752 27 L CB -0.542 41.626 42.059 0.182 0.000 0.899 27 L HN 0.381 nan 8.230 nan 0.000 0.433 28 F N 0.225 119.990 119.950 -0.308 0.000 2.075 28 F HA -0.209 4.317 4.527 -0.002 0.000 0.297 28 F C 2.258 177.823 175.800 -0.392 0.000 1.113 28 F CA 1.638 59.317 58.000 -0.535 0.000 1.218 28 F CB -0.445 38.273 39.000 -0.471 0.000 0.984 28 F HN -0.257 nan 8.300 nan 0.000 0.472 29 V N 0.908 120.664 119.914 -0.264 0.000 2.287 29 V HA -0.327 3.792 4.120 -0.002 0.000 0.248 29 V C 2.573 178.491 176.094 -0.294 0.000 1.053 29 V CA 2.131 64.259 62.300 -0.286 0.000 1.027 29 V CB -0.838 30.933 31.823 -0.086 0.000 0.646 29 V HN 0.397 nan 8.190 nan 0.000 0.447 30 L N -0.463 120.632 121.223 -0.213 0.000 2.046 30 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 30 L C 2.635 179.361 176.870 -0.241 0.000 1.077 30 L CA 2.021 56.758 54.840 -0.172 0.000 0.747 30 L CB -0.918 41.080 42.059 -0.102 0.000 0.896 30 L HN 0.360 nan 8.230 nan 0.000 0.432 31 T N -0.010 114.319 114.554 -0.375 0.000 2.708 31 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 31 T C 1.942 176.385 174.700 -0.428 0.000 1.037 31 T CA 1.088 62.923 62.100 -0.441 0.000 1.146 31 T CB -0.043 68.378 68.868 -0.745 0.000 0.865 31 T HN 0.077 nan 8.240 nan 0.000 0.435 32 I N 1.248 121.471 120.570 -0.578 0.000 2.226 32 I HA -0.073 4.096 4.170 -0.002 0.000 0.245 32 I C 2.362 178.327 176.117 -0.253 0.000 1.100 32 I CA 1.232 62.252 61.300 -0.465 0.000 1.374 32 I CB -1.366 36.255 38.000 -0.632 0.000 1.057 32 I HN 0.276 nan 8.210 nan 0.000 0.413 33 L N 0.114 121.204 121.223 -0.221 0.000 2.083 33 L HA -0.211 4.128 4.340 -0.002 0.000 0.209 33 L C 2.525 179.364 176.870 -0.051 0.000 1.083 33 L CA 1.458 56.229 54.840 -0.114 0.000 0.752 33 L CB -0.992 41.010 42.059 -0.096 0.000 0.899 33 L HN 0.239 nan 8.230 nan 0.000 0.433 34 T N 0.162 114.680 114.554 -0.060 0.000 2.821 34 T HA -0.108 4.241 4.350 -0.002 0.000 0.267 34 T C 1.958 176.743 174.700 0.142 0.000 1.046 34 T CA 1.086 63.210 62.100 0.041 0.000 1.139 34 T CB -0.131 68.718 68.868 -0.031 0.000 0.871 34 T HN 0.208 nan 8.240 nan 0.000 0.454 35 L N 0.132 121.377 121.223 0.037 0.000 2.156 35 L HA 0.080 4.419 4.340 -0.002 0.000 0.208 35 L C 2.357 179.282 176.870 0.092 0.000 1.095 35 L CA 0.846 55.742 54.840 0.094 0.000 0.770 35 L CB -0.483 41.563 42.059 -0.021 0.000 0.914 35 L HN 0.266 nan 8.230 nan 0.000 0.439 36 I N -0.799 119.786 120.570 0.025 0.000 2.252 36 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 36 I C 2.616 178.757 176.117 0.040 0.000 1.102 36 I CA 1.014 62.325 61.300 0.018 0.000 1.385 36 I CB -0.207 37.782 38.000 -0.018 0.000 1.064 36 I HN 0.162 nan 8.210 nan 0.000 0.414 37 S N 0.834 116.567 115.700 0.055 0.000 2.370 37 S HA -0.165 4.304 4.470 -0.002 0.000 0.226 37 S C 2.088 176.697 174.600 0.015 0.000 1.033 37 S CA 1.579 59.809 58.200 0.051 0.000 1.011 37 S CB -0.742 62.514 63.200 0.093 0.000 0.852 37 S HN 0.655 nan 8.310 nan 0.000 0.457 38 G N 0.812 109.645 108.800 0.055 0.000 2.408 38 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.217 38 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.217 38 G C 1.444 176.431 174.900 0.145 0.000 1.150 38 G CA 1.368 46.448 45.100 -0.032 0.000 0.776 38 G HN 0.482 nan 8.290 nan 0.000 0.542 39 T N 1.453 116.098 114.554 0.152 0.000 2.708 39 T HA -0.056 4.293 4.350 -0.002 0.000 0.266 39 T C 2.387 177.117 174.700 0.051 0.000 1.037 39 T CA 1.003 63.184 62.100 0.136 0.000 1.146 39 T CB -0.162 68.756 68.868 0.085 0.000 0.865 39 T HN 0.252 nan 8.240 nan 0.000 0.435 40 I N 0.215 120.785 120.570 -0.000 0.000 2.226 40 I HA -0.138 4.031 4.170 -0.002 0.000 0.245 40 I C 2.140 178.172 176.117 -0.141 0.000 1.100 40 I CA 1.366 62.634 61.300 -0.053 0.000 1.374 40 I CB -0.429 37.547 38.000 -0.040 0.000 1.057 40 I HN 0.151 nan 8.210 nan 0.000 0.413 41 F N 1.408 121.125 119.950 -0.389 0.000 2.046 41 F HA -0.292 4.234 4.527 -0.001 0.000 0.297 41 F C 2.394 177.839 175.800 -0.592 0.000 1.123 41 F CA 1.749 59.330 58.000 -0.698 0.000 1.199 41 F CB -0.697 37.456 39.000 -1.413 0.000 0.972 41 F HN -0.046 nan 8.300 nan 0.000 0.474 42 Y N 0.155 120.335 120.300 -0.201 0.000 2.333 42 Y HA -0.196 4.353 4.550 -0.002 0.000 0.290 42 Y C 2.813 178.564 175.900 -0.247 0.000 1.144 42 Y CA 1.008 58.995 58.100 -0.189 0.000 1.228 42 Y CB -0.644 37.850 38.460 0.056 0.000 0.985 42 Y HN 0.218 nan 8.280 nan 0.000 0.542 43 S N -1.450 114.202 115.700 -0.081 0.000 2.446 43 S HA -0.106 4.363 4.470 -0.002 0.000 0.225 43 S C 1.733 176.241 174.600 -0.154 0.000 1.016 43 S CA 1.052 59.193 58.200 -0.097 0.000 0.943 43 S CB -0.725 62.441 63.200 -0.058 0.000 0.786 43 S HN 0.478 nan 8.310 nan 0.000 0.508 44 T N -1.952 112.457 114.554 -0.241 0.000 3.023 44 T HA 0.382 4.731 4.350 -0.002 0.000 0.253 44 T C 1.225 175.742 174.700 -0.304 0.000 1.038 44 T CA 0.236 62.196 62.100 -0.233 0.000 0.962 44 T CB 0.404 69.149 68.868 -0.205 0.000 1.018 44 T HN 0.225 nan 8.240 nan 0.000 0.521 45 V N 0.369 119.995 119.914 -0.480 0.000 3.473 45 V HA 0.302 4.421 4.120 -0.002 0.000 0.253 45 V C 1.828 177.758 176.094 -0.275 0.000 1.340 45 V CA 0.187 62.194 62.300 -0.488 0.000 1.103 45 V CB 0.711 31.871 31.823 -1.105 0.000 0.881 45 V HN 0.286 nan 8.190 nan 0.000 0.451 46 E N 0.575 120.645 120.200 -0.216 0.000 2.498 46 E HA 0.242 4.591 4.350 -0.002 0.000 0.203 46 E C 1.458 178.030 176.600 -0.047 0.000 1.013 46 E CA 0.666 57.050 56.400 -0.026 0.000 0.927 46 E CB 0.808 30.602 29.700 0.156 0.000 1.012 46 E HN 0.535 nan 8.360 nan 0.000 0.482 47 G N 2.213 110.956 108.800 -0.096 0.000 2.323 47 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.292 47 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.292 47 G C 0.077 174.913 174.900 -0.108 0.000 1.040 47 G CA 0.424 45.472 45.100 -0.086 0.000 0.942 47 G HN 0.165 nan 8.290 nan 0.000 0.506 48 L N -0.703 120.436 121.223 -0.138 0.000 2.331 48 L HA 0.555 4.894 4.340 -0.002 0.000 0.275 48 L C 1.407 178.207 176.870 -0.116 0.000 1.022 48 L CA -1.221 53.511 54.840 -0.181 0.000 0.812 48 L CB 1.191 43.071 42.059 -0.299 0.000 1.257 48 L HN 0.140 nan 8.230 nan 0.000 0.435 49 R N 1.827 122.262 120.500 -0.107 0.000 2.734 49 R HA 0.029 4.368 4.340 -0.002 0.000 0.266 49 R C -1.561 174.711 176.300 -0.046 0.000 1.044 49 R CA -1.228 54.831 56.100 -0.068 0.000 1.128 49 R CB 0.440 30.702 30.300 -0.063 0.000 1.010 49 R HN 0.340 nan 8.270 nan 0.000 0.461 50 P HA -0.203 nan 4.420 nan 0.000 0.216 50 P C 1.131 178.445 177.300 0.023 0.000 1.153 50 P CA 1.046 64.146 63.100 -0.000 0.000 0.858 50 P CB 0.066 31.765 31.700 -0.002 0.000 0.789 51 I N -0.563 120.015 120.570 0.014 0.000 2.394 51 I HA -0.177 3.992 4.170 -0.002 0.000 0.251 51 I C 1.226 177.380 176.117 0.061 0.000 1.136 51 I CA 1.835 63.158 61.300 0.038 0.000 1.425 51 I CB -0.750 37.260 38.000 0.017 0.000 1.079 51 I HN -0.188 nan 8.210 nan 0.000 0.425 52 D N 0.502 120.905 120.400 0.003 0.000 2.194 52 D HA 0.039 4.678 4.640 -0.002 0.000 0.204 52 D C 2.256 178.575 176.300 0.032 0.000 0.964 52 D CA 1.286 55.275 54.000 -0.019 0.000 0.846 52 D CB -0.153 40.560 40.800 -0.145 0.000 0.962 52 D HN 0.431 nan 8.370 nan 0.000 0.490 53 A N 0.591 123.427 122.820 0.027 0.000 1.930 53 A HA -0.095 4.223 4.320 -0.002 0.000 0.217 53 A C 2.081 179.798 177.584 0.222 0.000 1.175 53 A CA 0.832 52.941 52.037 0.119 0.000 0.627 53 A CB -0.560 18.523 19.000 0.138 0.000 0.815 53 A HN 0.241 nan 8.150 nan 0.000 0.443 54 L N -1.646 119.679 121.223 0.169 0.000 2.027 54 L HA -0.095 4.244 4.340 -0.002 0.000 0.206 54 L C 2.284 179.248 176.870 0.156 0.000 1.074 54 L CA 2.311 57.245 54.840 0.156 0.000 0.745 54 L CB -0.997 41.127 42.059 0.108 0.000 0.898 54 L HN 0.504 nan 8.230 nan 0.000 0.433 55 Y N -0.831 119.508 120.300 0.064 0.000 2.165 55 Y HA -0.333 4.216 4.550 -0.002 0.000 0.286 55 Y C 2.350 178.299 175.900 0.081 0.000 1.155 55 Y CA 2.174 60.309 58.100 0.057 0.000 1.164 55 Y CB -0.587 37.900 38.460 0.045 0.000 0.978 55 Y HN 0.309 nan 8.280 nan 0.000 0.513 56 F N 0.148 120.171 119.950 0.121 0.000 2.186 56 F HA -0.145 4.381 4.527 -0.002 0.000 0.299 56 F C 2.412 178.201 175.800 -0.018 0.000 1.090 56 F CA 1.797 59.807 58.000 0.017 0.000 1.307 56 F CB -0.735 38.190 39.000 -0.124 0.000 1.019 56 F HN -0.022 nan 8.300 nan 0.000 0.489 57 S N -0.266 115.452 115.700 0.031 0.000 2.368 57 S HA -0.153 4.316 4.470 -0.002 0.000 0.225 57 S C 2.231 176.806 174.600 -0.041 0.000 1.030 57 S CA 1.323 59.625 58.200 0.169 0.000 0.999 57 S CB -0.578 62.862 63.200 0.400 0.000 0.844 57 S HN 0.241 nan 8.310 nan 0.000 0.459 58 V N 2.087 121.931 119.914 -0.115 0.000 2.270 58 V HA -0.145 3.974 4.120 -0.002 0.000 0.245 58 V C 2.505 178.431 176.094 -0.279 0.000 1.043 58 V CA 1.818 64.000 62.300 -0.196 0.000 1.014 58 V CB -0.886 30.813 31.823 -0.206 0.000 0.645 58 V HN 0.571 nan 8.190 nan 0.000 0.447 59 V N -2.493 117.191 119.914 -0.384 0.000 2.759 59 V HA -0.173 3.945 4.120 -0.002 0.000 0.256 59 V C 2.082 178.009 176.094 -0.278 0.000 1.080 59 V CA 2.334 64.434 62.300 -0.334 0.000 1.101 59 V CB -1.242 30.368 31.823 -0.354 0.000 0.698 59 V HN 0.538 nan 8.190 nan 0.000 0.477 60 T N 1.136 115.461 114.554 -0.382 0.000 2.809 60 T HA 0.152 4.501 4.350 -0.002 0.000 0.260 60 T C 1.843 176.398 174.700 -0.241 0.000 1.039 60 T CA 1.713 63.596 62.100 -0.360 0.000 1.141 60 T CB -0.292 68.254 68.868 -0.537 0.000 0.869 60 T HN 0.404 nan 8.240 nan 0.000 0.437 61 L N 1.611 122.677 121.223 -0.262 0.000 2.291 61 L HA -0.022 4.317 4.340 -0.002 0.000 0.214 61 L C 2.662 179.417 176.870 -0.191 0.000 1.120 61 L CA 1.274 55.956 54.840 -0.264 0.000 0.799 61 L CB -0.886 40.961 42.059 -0.353 0.000 0.925 61 L HN 0.454 nan 8.230 nan 0.000 0.446 62 T N -5.143 109.290 114.554 -0.202 0.000 3.107 62 T HA -0.016 4.333 4.350 -0.002 0.000 0.249 62 T C 1.194 175.945 174.700 0.085 0.000 1.096 62 T CA 0.706 62.675 62.100 -0.220 0.000 1.012 62 T CB -0.147 68.581 68.868 -0.233 0.000 0.977 62 T HN 0.444 nan 8.240 nan 0.000 0.527 63 T N -1.422 113.154 114.554 0.036 0.000 6.157 63 T HA -0.257 4.092 4.350 -0.002 0.000 0.281 63 T C 1.077 175.786 174.700 0.014 0.000 2.039 63 T CA 0.744 62.867 62.100 0.037 0.000 3.312 63 T CB -2.762 66.163 68.868 0.096 0.000 1.589 63 T HN 0.366 nan 8.240 nan 0.000 1.129 64 V N 1.355 121.260 119.914 -0.014 0.000 2.358 64 V HA 0.388 4.507 4.120 -0.002 0.000 0.246 64 V C 2.244 178.334 176.094 -0.007 0.000 1.047 64 V CA 1.974 64.268 62.300 -0.009 0.000 1.035 64 V CB -1.334 30.467 31.823 -0.036 0.000 0.658 64 V HN 1.961 nan 8.190 nan 0.000 0.452 65 G N 0.353 109.129 108.800 -0.040 0.000 2.758 65 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.686 65 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.686 65 G C -0.911 174.035 174.900 0.077 0.000 1.389 65 G CA -0.035 45.064 45.100 -0.002 0.000 0.845 65 G HN 0.512 nan 8.290 nan 0.000 0.572 66 D N -0.541 119.974 120.400 0.192 0.000 2.391 66 D HA 0.595 5.234 4.640 -0.002 0.000 0.245 66 D C 1.169 177.607 176.300 0.229 0.000 1.069 66 D CA 0.525 54.705 54.000 0.300 0.000 0.831 66 D CB 1.110 42.233 40.800 0.539 0.000 1.204 66 D HN 0.891 nan 8.370 nan 0.000 0.503 67 G N 2.862 111.772 108.800 0.184 0.000 3.210 67 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.220 67 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.220 67 G C 0.638 175.604 174.900 0.110 0.000 1.200 67 G CA -0.086 45.088 45.100 0.124 0.000 0.834 67 G HN 0.494 nan 8.290 nan 0.000 0.524 68 N N -1.181 117.606 118.700 0.144 0.000 2.209 68 N HA 0.072 4.811 4.740 -0.002 0.000 0.249 68 N C -0.583 175.010 175.510 0.139 0.000 1.146 68 N CA -0.326 52.794 53.050 0.116 0.000 0.800 68 N CB 0.765 39.312 38.487 0.100 0.000 1.521 68 N HN 0.237 nan 8.380 nan 0.000 0.498 69 F N 2.174 122.132 119.950 0.014 0.000 2.397 69 F HA 0.584 5.110 4.527 -0.002 0.000 0.331 69 F C -0.441 175.303 175.800 -0.094 0.000 1.090 69 F CA -0.234 57.706 58.000 -0.100 0.000 1.065 69 F CB 1.315 40.165 39.000 -0.250 0.000 1.184 69 F HN -0.274 nan 8.300 nan 0.000 0.499 70 S N 5.114 120.047 115.700 -1.279 0.000 2.543 70 S HA 0.401 4.870 4.470 -0.002 0.000 0.271 70 S C -2.855 170.991 174.600 -1.257 0.000 1.148 70 S CA -1.099 56.566 58.200 -0.892 0.000 0.914 70 S CB 2.127 65.120 63.200 -0.344 0.000 1.096 70 S HN 0.363 nan 8.310 nan 0.000 0.471 71 P HA 0.050 nan 4.420 nan 0.000 0.264 71 P C 0.216 177.393 177.300 -0.206 0.000 1.179 71 P CA 0.285 63.197 63.100 -0.315 0.000 0.763 71 P CB 0.441 32.197 31.700 0.093 0.000 0.806 72 Q N 0.106 119.865 119.800 -0.068 0.000 2.378 72 Q HA 0.059 4.398 4.340 -0.002 0.000 0.229 72 Q C 0.830 176.856 176.000 0.044 0.000 0.882 72 Q CA 0.855 56.647 55.803 -0.020 0.000 0.936 72 Q CB -0.072 28.673 28.738 0.010 0.000 1.092 72 Q HN 0.589 nan 8.270 nan 0.000 0.535 73 T N -1.812 112.797 114.554 0.092 0.000 2.934 73 T HA 0.286 4.635 4.350 -0.002 0.000 0.283 73 T C 0.377 175.179 174.700 0.171 0.000 1.005 73 T CA -0.559 61.617 62.100 0.127 0.000 1.041 73 T CB 1.330 70.290 68.868 0.152 0.000 1.042 73 T HN -0.239 nan 8.240 nan 0.000 0.505 74 D N -0.274 120.232 120.400 0.176 0.000 2.224 74 D HA 0.064 4.703 4.640 -0.002 0.000 0.205 74 D C 1.260 177.748 176.300 0.314 0.000 0.965 74 D CA 0.762 54.877 54.000 0.193 0.000 0.852 74 D CB -0.241 40.642 40.800 0.139 0.000 0.947 74 D HN 0.657 nan 8.370 nan 0.000 0.494 75 F N 0.437 120.478 119.950 0.153 0.000 2.206 75 F HA -0.013 4.513 4.527 -0.002 0.000 0.298 75 F C 2.205 178.241 175.800 0.394 0.000 1.090 75 F CA 0.756 58.890 58.000 0.224 0.000 1.323 75 F CB 0.283 39.386 39.000 0.171 0.000 1.028 75 F HN 0.016 nan 8.300 nan 0.000 0.492 76 G N 0.191 109.229 108.800 0.396 0.000 2.464 76 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.217 76 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.217 76 G C 1.526 176.683 174.900 0.428 0.000 1.138 76 G CA 0.288 45.665 45.100 0.460 0.000 0.793 76 G HN 0.267 nan 8.290 nan 0.000 0.539 77 K N 0.344 120.934 120.400 0.317 0.000 2.044 77 K HA 0.060 4.379 4.320 -0.002 0.000 0.204 77 K C 2.434 179.177 176.600 0.237 0.000 1.049 77 K CA 1.046 57.486 56.287 0.255 0.000 0.945 77 K CB -0.237 32.370 32.500 0.179 0.000 0.724 77 K HN 0.389 nan 8.250 nan 0.000 0.440 78 I N 0.075 120.790 120.570 0.241 0.000 2.493 78 I HA -0.162 4.007 4.170 -0.002 0.000 0.254 78 I C 1.869 178.079 176.117 0.155 0.000 1.160 78 I CA 1.489 62.906 61.300 0.196 0.000 1.445 78 I CB -0.985 37.141 38.000 0.209 0.000 1.086 78 I HN 0.037 nan 8.210 nan 0.000 0.433 79 F N 2.911 122.846 119.950 -0.024 0.000 2.128 79 F HA -0.127 4.399 4.527 -0.001 0.000 0.295 79 F C 2.394 178.114 175.800 -0.133 0.000 1.100 79 F CA 2.365 60.191 58.000 -0.289 0.000 1.260 79 F CB -0.661 37.739 39.000 -1.001 0.000 1.009 79 F HN 0.026 nan 8.300 nan 0.000 0.476 80 T N 1.773 116.458 114.554 0.219 0.000 2.720 80 T HA -0.202 4.147 4.350 -0.002 0.000 0.268 80 T C 2.138 176.914 174.700 0.128 0.000 1.037 80 T CA 1.996 64.283 62.100 0.313 0.000 1.144 80 T CB -0.530 68.638 68.868 0.500 0.000 0.864 80 T HN 0.296 nan 8.240 nan 0.000 0.444 81 I N 0.603 121.244 120.570 0.118 0.000 2.163 81 I HA -0.167 4.002 4.170 -0.002 0.000 0.243 81 I C 2.264 178.470 176.117 0.148 0.000 1.085 81 I CA 1.374 62.754 61.300 0.134 0.000 1.347 81 I CB -0.350 37.750 38.000 0.167 0.000 1.044 81 I HN 0.217 nan 8.210 nan 0.000 0.408 82 L N -0.893 120.346 121.223 0.028 0.000 2.072 82 L HA -0.235 4.104 4.340 -0.002 0.000 0.205 82 L C 2.615 179.437 176.870 -0.080 0.000 1.079 82 L CA 1.380 56.213 54.840 -0.012 0.000 0.752 82 L CB -0.743 41.245 42.059 -0.118 0.000 0.906 82 L HN 0.250 nan 8.230 nan 0.000 0.436 83 Y N 0.745 120.763 120.300 -0.469 0.000 2.165 83 Y HA -0.298 4.251 4.550 -0.001 0.000 0.286 83 Y C 2.513 178.284 175.900 -0.215 0.000 1.155 83 Y CA 1.416 59.225 58.100 -0.486 0.000 1.164 83 Y CB 0.082 38.140 38.460 -0.671 0.000 0.978 83 Y HN 0.030 nan 8.280 nan 0.000 0.513 84 I N -0.909 119.574 120.570 -0.145 0.000 2.142 84 I HA -0.343 3.826 4.170 -0.002 0.000 0.240 84 I C 1.901 177.861 176.117 -0.261 0.000 1.078 84 I CA 1.407 62.550 61.300 -0.263 0.000 1.343 84 I CB -0.497 37.333 38.000 -0.283 0.000 1.046 84 I HN 0.145 nan 8.210 nan 0.000 0.405 85 F N 0.305 120.198 119.950 -0.095 0.000 2.171 85 F HA -0.213 4.312 4.527 -0.002 0.000 0.300 85 F C 2.268 178.017 175.800 -0.085 0.000 1.090 85 F CA 1.191 59.146 58.000 -0.075 0.000 1.293 85 F CB -0.300 38.665 39.000 -0.057 0.000 1.013 85 F HN 0.013 nan 8.300 nan 0.000 0.486 86 I N -1.090 119.515 120.570 0.058 0.000 2.716 86 I HA 0.013 4.182 4.170 -0.002 0.000 0.259 86 I C 2.520 178.588 176.117 -0.081 0.000 1.172 86 I CA 1.259 62.555 61.300 -0.006 0.000 1.478 86 I CB -1.792 36.195 38.000 -0.021 0.000 1.104 86 I HN 0.119 nan 8.210 nan 0.000 0.439 87 G N 0.370 109.053 108.800 -0.195 0.000 2.656 87 G HA2 0.055 4.014 3.960 -0.002 0.000 0.211 87 G HA3 0.055 4.014 3.960 -0.002 0.000 0.211 87 G C 1.755 176.548 174.900 -0.179 0.000 1.137 87 G CA -0.038 44.898 45.100 -0.273 0.000 0.802 87 G HN 0.206 nan 8.290 nan 0.000 0.527 88 I N 1.608 122.104 120.570 -0.123 0.000 2.208 88 I HA -0.140 4.028 4.170 -0.002 0.000 0.245 88 I C 3.038 179.242 176.117 0.144 0.000 1.097 88 I CA 1.177 62.497 61.300 0.034 0.000 1.363 88 I CB -0.345 37.671 38.000 0.026 0.000 1.051 88 I HN 0.239 nan 8.210 nan 0.000 0.413 89 G N 1.123 109.964 108.800 0.069 0.000 2.446 89 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.217 89 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.217 89 G C 1.639 176.593 174.900 0.091 0.000 1.168 89 G CA 0.936 46.087 45.100 0.084 0.000 0.771 89 G HN 0.288 nan 8.290 nan 0.000 0.551 90 L N 0.696 121.941 121.223 0.035 0.000 2.017 90 L HA 0.006 4.344 4.340 -0.002 0.000 0.208 90 L C 2.919 179.815 176.870 0.043 0.000 1.073 90 L CA 1.548 56.403 54.840 0.025 0.000 0.745 90 L CB -0.628 41.411 42.059 -0.034 0.000 0.894 90 L HN 0.079 nan 8.230 nan 0.000 0.432 91 V N -0.601 119.297 119.914 -0.027 0.000 2.343 91 V HA -0.286 3.833 4.120 -0.002 0.000 0.247 91 V C 2.315 178.356 176.094 -0.088 0.000 1.051 91 V CA 2.055 64.301 62.300 -0.090 0.000 1.036 91 V CB -0.757 30.913 31.823 -0.255 0.000 0.654 91 V HN 0.376 nan 8.190 nan 0.000 0.451 92 F N 1.012 120.995 119.950 0.056 0.000 2.407 92 F HA 0.094 4.620 4.527 -0.002 0.000 0.299 92 F C 2.270 178.131 175.800 0.101 0.000 1.097 92 F CA 1.112 59.151 58.000 0.064 0.000 1.422 92 F CB -0.901 38.107 39.000 0.012 0.000 1.067 92 F HN 0.184 nan 8.300 nan 0.000 0.539 93 G N -0.681 108.263 108.800 0.240 0.000 2.402 93 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.216 93 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.216 93 G C 1.654 176.697 174.900 0.238 0.000 1.162 93 G CA 0.550 45.776 45.100 0.210 0.000 0.777 93 G HN 0.397 nan 8.290 nan 0.000 0.539 94 F N 1.259 121.252 119.950 0.073 0.000 2.113 94 F HA 0.028 4.554 4.527 -0.002 0.000 0.297 94 F C 2.442 178.312 175.800 0.117 0.000 1.103 94 F CA 1.185 59.224 58.000 0.065 0.000 1.248 94 F CB -0.070 38.921 39.000 -0.016 0.000 0.999 94 F HN 0.073 nan 8.300 nan 0.000 0.475 95 I N -0.080 120.468 120.570 -0.038 0.000 2.208 95 I HA -0.348 3.821 4.170 -0.002 0.000 0.245 95 I C 2.441 178.522 176.117 -0.060 0.000 1.097 95 I CA 1.853 63.074 61.300 -0.132 0.000 1.363 95 I CB -0.761 37.218 38.000 -0.035 0.000 1.051 95 I HN 0.279 nan 8.210 nan 0.000 0.413 96 H N 1.488 120.554 119.070 -0.006 0.000 2.321 96 H HA -0.172 4.383 4.556 -0.002 0.000 0.300 96 H C 2.090 177.405 175.328 -0.023 0.000 1.087 96 H CA 1.855 57.911 56.048 0.013 0.000 1.319 96 H CB 0.111 29.908 29.762 0.058 0.000 1.379 96 H HN -0.034 nan 8.280 nan 0.000 0.501 97 K N 0.019 120.395 120.400 -0.041 0.000 2.097 97 K HA -0.046 4.273 4.320 -0.002 0.000 0.205 97 K C 2.151 178.683 176.600 -0.112 0.000 1.050 97 K CA 0.967 57.228 56.287 -0.044 0.000 0.938 97 K CB -0.601 31.999 32.500 0.167 0.000 0.718 97 K HN 0.264 nan 8.250 nan 0.000 0.442 98 L N 0.388 121.497 121.223 -0.191 0.000 2.017 98 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 98 L C 1.972 178.681 176.870 -0.268 0.000 1.073 98 L CA 2.037 56.721 54.840 -0.261 0.000 0.745 98 L CB -0.893 40.925 42.059 -0.400 0.000 0.894 98 L HN 0.154 nan 8.230 nan 0.000 0.432 99 A N -1.088 121.594 122.820 -0.229 0.000 1.877 99 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 99 A C 2.183 179.639 177.584 -0.214 0.000 1.186 99 A CA 2.173 54.097 52.037 -0.189 0.000 0.620 99 A CB -1.045 17.872 19.000 -0.138 0.000 0.822 99 A HN 0.317 nan 8.150 nan 0.000 0.443 100 V N 0.531 120.269 119.914 -0.292 0.000 2.649 100 V HA -0.095 4.024 4.120 -0.002 0.000 0.248 100 V C 1.596 177.568 176.094 -0.203 0.000 1.054 100 V CA 1.691 63.836 62.300 -0.257 0.000 1.073 100 V CB -0.674 30.934 31.823 -0.359 0.000 0.699 100 V HN 0.549 nan 8.190 nan 0.000 0.463 101 N N -0.804 117.761 118.700 -0.225 0.000 2.254 101 N HA 0.120 4.858 4.740 -0.002 0.000 0.190 101 N C 1.163 176.492 175.510 -0.301 0.000 1.107 101 N CA 0.551 53.472 53.050 -0.214 0.000 0.869 101 N CB 1.642 40.031 38.487 -0.163 0.000 0.983 101 N HN 0.374 nan 8.380 nan 0.000 0.487 102 V N 0.375 120.075 119.914 -0.358 0.000 3.029 102 V HA 0.056 4.175 4.120 -0.002 0.000 0.230 102 V C 1.932 177.878 176.094 -0.247 0.000 1.254 102 V CA 0.371 62.439 62.300 -0.387 0.000 1.276 102 V CB 0.011 31.461 31.823 -0.621 0.000 1.080 102 V HN -0.015 nan 8.190 nan 0.000 0.495 103 Q N 0.031 119.703 119.800 -0.214 0.000 2.049 103 Q HA -0.146 4.193 4.340 -0.002 0.000 0.198 103 Q C 2.224 178.154 176.000 -0.117 0.000 0.971 103 Q CA 1.679 57.396 55.803 -0.144 0.000 0.833 103 Q CB -0.209 28.456 28.738 -0.121 0.000 0.896 103 Q HN 0.454 nan 8.270 nan 0.000 0.434 104 L N 1.465 122.615 121.223 -0.122 0.000 2.012 104 L HA -0.107 4.232 4.340 -0.002 0.000 0.210 104 L C -0.944 175.874 176.870 -0.087 0.000 1.073 104 L CA 2.050 56.833 54.840 -0.095 0.000 0.748 104 L CB -1.198 40.802 42.059 -0.097 0.000 0.891 104 L HN 0.036 nan 8.230 nan 0.000 0.431 105 P HA -0.137 nan 4.420 nan 0.000 0.217 105 P C 2.042 179.294 177.300 -0.079 0.000 1.150 105 P CA 1.687 64.734 63.100 -0.088 0.000 0.832 105 P CB -0.027 31.610 31.700 -0.106 0.000 0.787 106 S N -1.161 114.484 115.700 -0.091 0.000 2.368 106 S HA -0.116 4.353 4.470 -0.002 0.000 0.224 106 S C 1.847 176.412 174.600 -0.058 0.000 1.029 106 S CA 0.956 59.110 58.200 -0.076 0.000 0.988 106 S CB -0.992 62.157 63.200 -0.085 0.000 0.838 106 S HN -0.059 nan 8.310 nan 0.000 0.462 107 I N 1.376 121.910 120.570 -0.059 0.000 2.163 107 I HA -0.208 3.960 4.170 -0.002 0.000 0.243 107 I C 2.226 178.319 176.117 -0.039 0.000 1.085 107 I CA 1.209 62.482 61.300 -0.045 0.000 1.347 107 I CB -0.398 37.575 38.000 -0.045 0.000 1.044 107 I HN 0.316 nan 8.210 nan 0.000 0.408 108 L N -0.186 121.011 121.223 -0.043 0.000 2.042 108 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 108 L C 2.751 179.600 176.870 -0.033 0.000 1.076 108 L CA 1.633 56.452 54.840 -0.036 0.000 0.749 108 L CB -0.674 41.362 42.059 -0.039 0.000 0.893 108 L HN 0.279 nan 8.230 nan 0.000 0.432 109 S N 0.070 115.747 115.700 -0.038 0.000 2.399 109 S HA -0.138 4.331 4.470 -0.002 0.000 0.231 109 S C 1.699 176.282 174.600 -0.029 0.000 1.022 109 S CA 1.266 59.446 58.200 -0.034 0.000 0.983 109 S CB -0.226 62.951 63.200 -0.039 0.000 0.803 109 S HN 0.440 nan 8.310 nan 0.000 0.480 110 N N 0.861 119.543 118.700 -0.030 0.000 2.515 110 N HA 0.150 4.889 4.740 -0.002 0.000 0.185 110 N C 1.127 176.624 175.510 -0.021 0.000 1.109 110 N CA 0.417 53.452 53.050 -0.025 0.000 0.903 110 N CB -0.059 38.412 38.487 -0.026 0.000 0.969 110 N HN 0.449 nan 8.380 nan 0.000 0.450 111 L N 0.183 121.393 121.223 -0.022 0.000 2.616 111 L HA 0.184 4.523 4.340 -0.002 0.000 0.229 111 L C 0.155 177.015 176.870 -0.016 0.000 1.110 111 L CA 0.002 54.831 54.840 -0.018 0.000 0.884 111 L CB 0.508 42.555 42.059 -0.019 0.000 1.115 111 L HN -0.195 nan 8.230 nan 0.000 0.481 112 V N 2.917 122.821 119.914 -0.018 0.000 2.521 112 V HA 0.095 4.214 4.120 -0.002 0.000 0.286 112 V C -1.674 174.412 176.094 -0.013 0.000 1.034 112 V CA -1.052 61.238 62.300 -0.016 0.000 1.045 112 V CB 0.286 32.099 31.823 -0.017 0.000 0.974 112 V HN 0.112 nan 8.190 nan 0.000 0.480 113 P HA 0.486 nan 4.420 nan 0.000 0.284 113 P C -0.719 176.576 177.300 -0.010 0.000 1.253 113 P CA -0.531 62.563 63.100 -0.010 0.000 0.800 113 P CB 1.417 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 -0.009 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