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 1iv9_1_B DATA FIRST_RESID 101 DATA SEQUENCE GEWEIIDIGP FTQNLGKFAV DEENKIGQYG RLTFNKVIRP CMKKTIYEXX DATA SEQUENCE XXREIKGYEY QLYVYASDKL FRADISEDYK TRGRKLLRFN GPVPPP 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 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 101 G C 0.000 174.904 174.900 0.007 0.000 0.946 101 G CA 0.000 45.101 45.100 0.002 0.000 0.502 102 E N 0.278 120.432 120.200 -0.077 0.000 2.183 102 E HA 0.591 4.938 4.350 -0.004 0.000 0.271 102 E C -1.121 175.381 176.600 -0.164 0.000 0.919 102 E CA -0.715 55.690 56.400 0.008 0.000 0.781 102 E CB 1.848 31.604 29.700 0.093 0.000 1.140 102 E HN 0.474 nan 8.360 nan 0.000 0.402 103 W N 2.191 123.512 121.300 0.035 0.000 2.689 103 W HA 0.350 5.005 4.660 -0.008 0.000 0.340 103 W C -0.299 176.239 176.519 0.030 0.000 1.060 103 W CA -0.313 57.046 57.345 0.025 0.000 1.218 103 W CB 1.521 30.995 29.460 0.024 0.000 1.410 103 W HN 0.426 nan 8.180 nan 0.000 0.528 104 E N 1.361 121.738 120.200 0.295 0.000 2.392 104 E HA 0.524 4.871 4.350 -0.004 0.000 0.279 104 E C -1.603 175.115 176.600 0.197 0.000 0.964 104 E CA -0.924 55.592 56.400 0.193 0.000 0.777 104 E CB 1.708 31.474 29.700 0.109 0.000 1.249 104 E HN 0.373 nan 8.360 nan 0.000 0.449 105 I N 3.096 123.756 120.570 0.150 0.000 2.365 105 I HA 0.327 4.495 4.170 -0.004 0.000 0.291 105 I C 0.259 176.447 176.117 0.119 0.000 1.004 105 I CA -0.752 60.632 61.300 0.141 0.000 1.311 105 I CB 0.761 38.824 38.000 0.106 0.000 1.401 105 I HN 0.481 nan 8.210 nan 0.000 0.491 106 I N 1.766 122.417 120.570 0.134 0.000 2.750 106 I HA 0.586 4.754 4.170 -0.004 0.000 0.308 106 I C -0.424 175.756 176.117 0.104 0.000 1.016 106 I CA -0.879 60.487 61.300 0.110 0.000 1.098 106 I CB 1.695 39.771 38.000 0.128 0.000 1.279 106 I HN 0.316 nan 8.210 nan 0.000 0.454 107 D N 2.600 123.049 120.400 0.082 0.000 2.344 107 D HA 0.275 4.913 4.640 -0.004 0.000 0.244 107 D C 0.334 176.690 176.300 0.093 0.000 1.134 107 D CA -0.298 53.748 54.000 0.076 0.000 0.930 107 D CB 1.233 42.067 40.800 0.057 0.000 1.175 107 D HN 0.626 nan 8.370 nan 0.000 0.437 108 I N -0.340 120.283 120.570 0.089 0.000 3.595 108 I HA 0.445 4.613 4.170 -0.004 0.000 0.336 108 I C 0.805 176.981 176.117 0.100 0.000 1.402 108 I CA -0.802 60.559 61.300 0.102 0.000 1.223 108 I CB 0.034 38.094 38.000 0.101 0.000 1.455 108 I HN 0.102 nan 8.210 nan 0.000 0.456 109 G N 2.739 111.598 108.800 0.100 0.000 2.486 109 G HA2 0.241 4.199 3.960 -0.004 0.000 0.272 109 G HA3 0.241 4.199 3.960 -0.004 0.000 0.272 109 G C -1.505 173.461 174.900 0.111 0.000 1.426 109 G CA -0.752 44.405 45.100 0.096 0.000 1.058 109 G HN 0.208 nan 8.290 nan 0.000 0.531 110 P HA -0.155 nan 4.420 nan 0.000 0.216 110 P C 1.624 178.979 177.300 0.092 0.000 1.150 110 P CA 0.948 64.102 63.100 0.091 0.000 0.843 110 P CB -0.023 31.727 31.700 0.083 0.000 0.787 111 F N 1.018 120.952 119.950 -0.026 0.000 2.102 111 F HA -0.209 4.316 4.527 -0.003 0.000 0.298 111 F C 2.266 178.007 175.800 -0.098 0.000 1.105 111 F CA 2.302 60.262 58.000 -0.067 0.000 1.239 111 F CB -1.117 37.839 39.000 -0.075 0.000 0.991 111 F HN -0.041 nan 8.300 nan 0.000 0.474 112 T N -1.885 112.709 114.554 0.067 0.000 2.788 112 T HA -0.215 4.132 4.350 -0.004 0.000 0.268 112 T C 1.805 176.474 174.700 -0.052 0.000 1.044 112 T CA 1.321 63.397 62.100 -0.040 0.000 1.139 112 T CB -0.498 68.418 68.868 0.080 0.000 0.867 112 T HN 0.301 nan 8.240 nan 0.000 0.454 113 Q N 1.145 120.957 119.800 0.020 0.000 2.119 113 Q HA 0.022 4.360 4.340 -0.004 0.000 0.201 113 Q C 2.383 178.296 176.000 -0.146 0.000 0.972 113 Q CA 0.959 56.820 55.803 0.097 0.000 0.847 113 Q CB -0.712 28.140 28.738 0.189 0.000 0.903 113 Q HN 0.649 nan 8.270 nan 0.000 0.433 114 N N 0.469 119.043 118.700 -0.210 0.000 2.166 114 N HA -0.085 4.652 4.740 -0.004 0.000 0.186 114 N C 1.911 177.218 175.510 -0.339 0.000 1.019 114 N CA 0.613 53.483 53.050 -0.301 0.000 0.856 114 N CB 0.036 38.328 38.487 -0.325 0.000 0.993 114 N HN 0.218 nan 8.380 nan 0.000 0.426 115 L N 0.353 121.329 121.223 -0.413 0.000 2.046 115 L HA -0.120 4.217 4.340 -0.004 0.000 0.208 115 L C 2.517 179.322 176.870 -0.107 0.000 1.077 115 L CA 1.300 55.939 54.840 -0.335 0.000 0.747 115 L CB -0.776 40.982 42.059 -0.503 0.000 0.896 115 L HN 0.218 nan 8.230 nan 0.000 0.432 116 G N -0.428 108.297 108.800 -0.125 0.000 2.421 116 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.216 116 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.216 116 G C 1.715 176.436 174.900 -0.299 0.000 1.171 116 G CA 0.474 45.558 45.100 -0.026 0.000 0.775 116 G HN 0.080 nan 8.290 nan 0.000 0.543 117 K N 0.483 120.416 120.400 -0.778 0.000 2.057 117 K HA -0.069 4.249 4.320 -0.004 0.000 0.207 117 K C 2.126 178.547 176.600 -0.298 0.000 1.049 117 K CA 0.895 56.703 56.287 -0.798 0.000 0.931 117 K CB -0.751 31.269 32.500 -0.799 0.000 0.714 117 K HN 0.317 nan 8.250 nan 0.000 0.440 118 F N 1.211 120.985 119.950 -0.294 0.000 2.095 118 F HA -0.209 4.315 4.527 -0.004 0.000 0.298 118 F C 1.970 177.702 175.800 -0.112 0.000 1.104 118 F CA 1.911 59.801 58.000 -0.183 0.000 1.232 118 F CB -0.643 38.248 39.000 -0.182 0.000 0.987 118 F HN 0.063 nan 8.300 nan 0.000 0.475 119 A N 0.076 122.812 122.820 -0.139 0.000 1.883 119 A HA -0.171 4.146 4.320 -0.004 0.000 0.217 119 A C 2.323 179.778 177.584 -0.216 0.000 1.186 119 A CA 2.327 54.299 52.037 -0.108 0.000 0.624 119 A CB -1.459 17.657 19.000 0.193 0.000 0.822 119 A HN 0.311 nan 8.150 nan 0.000 0.444 120 V N 0.459 120.296 119.914 -0.129 0.000 2.358 120 V HA -0.204 3.913 4.120 -0.004 0.000 0.246 120 V C 2.143 178.067 176.094 -0.283 0.000 1.047 120 V CA 2.168 64.359 62.300 -0.182 0.000 1.035 120 V CB -0.807 31.030 31.823 0.023 0.000 0.658 120 V HN 0.492 nan 8.190 nan 0.000 0.452 121 D N -0.177 120.053 120.400 -0.283 0.000 2.117 121 D HA -0.144 4.494 4.640 -0.004 0.000 0.197 121 D C 2.274 178.372 176.300 -0.337 0.000 0.987 121 D CA 1.048 54.889 54.000 -0.265 0.000 0.829 121 D CB -0.139 40.522 40.800 -0.232 0.000 0.961 121 D HN 0.402 nan 8.370 nan 0.000 0.460 122 E N 0.448 120.347 120.200 -0.502 0.000 2.106 122 E HA -0.163 4.184 4.350 -0.004 0.000 0.192 122 E C 1.975 178.360 176.600 -0.358 0.000 0.984 122 E CA 0.656 56.779 56.400 -0.462 0.000 0.806 122 E CB -0.062 29.256 29.700 -0.637 0.000 0.750 122 E HN 0.296 nan 8.360 nan 0.000 0.458 123 E N 1.126 121.053 120.200 -0.456 0.000 2.208 123 E HA -0.095 4.253 4.350 -0.004 0.000 0.193 123 E C 1.574 177.960 176.600 -0.356 0.000 0.988 123 E CA 0.706 56.800 56.400 -0.509 0.000 0.828 123 E CB -0.081 28.955 29.700 -1.107 0.000 0.763 123 E HN 0.054 nan 8.360 nan 0.000 0.478 124 N N 0.727 119.240 118.700 -0.311 0.000 2.223 124 N HA -0.131 4.607 4.740 -0.004 0.000 0.185 124 N C 1.224 176.641 175.510 -0.154 0.000 1.016 124 N CA 1.086 54.016 53.050 -0.200 0.000 0.863 124 N CB -0.092 38.299 38.487 -0.159 0.000 0.983 124 N HN 0.251 nan 8.380 nan 0.000 0.429 125 K N 0.260 120.564 120.400 -0.161 0.000 2.280 125 K HA 0.036 4.354 4.320 -0.004 0.000 0.202 125 K C 1.752 178.289 176.600 -0.106 0.000 1.047 125 K CA 0.654 56.869 56.287 -0.119 0.000 0.942 125 K CB 0.099 32.530 32.500 -0.114 0.000 0.739 125 K HN 0.250 nan 8.250 nan 0.000 0.457 126 I N -0.678 119.817 120.570 -0.126 0.000 2.585 126 I HA -0.016 4.152 4.170 -0.004 0.000 0.254 126 I C 1.574 177.631 176.117 -0.101 0.000 1.129 126 I CA 0.836 62.074 61.300 -0.104 0.000 1.455 126 I CB -0.116 37.818 38.000 -0.109 0.000 1.111 126 I HN 0.395 nan 8.210 nan 0.000 0.433 127 G N 0.999 109.731 108.800 -0.113 0.000 2.176 127 G HA2 -0.367 3.590 3.960 -0.004 0.000 0.253 127 G HA3 -0.367 3.590 3.960 -0.004 0.000 0.253 127 G C 1.028 175.857 174.900 -0.117 0.000 0.979 127 G CA 0.664 45.706 45.100 -0.096 0.000 0.641 127 G HN 0.446 nan 8.290 nan 0.000 0.530 128 Q N -0.755 118.943 119.800 -0.171 0.000 2.291 128 Q HA -0.000 4.338 4.340 -0.004 0.000 0.206 128 Q C 1.422 177.128 176.000 -0.490 0.000 0.976 128 Q CA 1.456 57.067 55.803 -0.320 0.000 0.875 128 Q CB -0.105 28.384 28.738 -0.414 0.000 0.927 128 Q HN 0.728 nan 8.270 nan 0.000 0.450 129 Y N -0.402 119.848 120.300 -0.082 0.000 2.636 129 Y HA 0.366 4.914 4.550 -0.004 0.000 0.260 129 Y C 0.953 176.827 175.900 -0.043 0.000 1.177 129 Y CA 0.078 58.151 58.100 -0.045 0.000 1.209 129 Y CB 0.742 39.142 38.460 -0.101 0.000 1.166 129 Y HN 0.263 nan 8.280 nan 0.000 0.531 130 G N 1.420 110.235 108.800 0.024 0.000 2.697 130 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.240 130 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.240 130 G C -0.479 174.422 174.900 0.001 0.000 1.346 130 G CA -0.520 44.590 45.100 0.016 0.000 0.887 130 G HN 0.392 nan 8.290 nan 0.000 0.569 131 R N -0.215 120.285 120.500 -0.000 0.000 2.210 131 R HA 0.604 4.941 4.340 -0.004 0.000 0.338 131 R C 0.414 176.712 176.300 -0.004 0.000 1.062 131 R CA -0.398 55.690 56.100 -0.019 0.000 0.902 131 R CB -0.057 30.236 30.300 -0.011 0.000 1.050 131 R HN 0.506 nan 8.270 nan 0.000 0.461 132 L N 2.518 123.720 121.223 -0.034 0.000 2.379 132 L HA 0.440 4.777 4.340 -0.004 0.000 0.269 132 L C 0.468 177.355 176.870 0.029 0.000 1.084 132 L CA -0.663 54.175 54.840 -0.005 0.000 0.802 132 L CB 1.808 43.816 42.059 -0.085 0.000 1.175 132 L HN 0.600 nan 8.230 nan 0.000 0.448 133 T N 1.630 116.228 114.554 0.073 0.000 2.792 133 T HA 0.358 4.705 4.350 -0.004 0.000 0.280 133 T C -0.656 174.131 174.700 0.147 0.000 0.990 133 T CA -0.517 61.639 62.100 0.094 0.000 0.960 133 T CB 0.354 69.261 68.868 0.065 0.000 0.939 133 T HN 0.318 nan 8.240 nan 0.000 0.439 134 F N 5.476 125.447 119.950 0.036 0.000 2.529 134 F HA 0.295 4.819 4.527 -0.004 0.000 0.365 134 F C 0.894 176.741 175.800 0.079 0.000 1.102 134 F CA 0.470 58.507 58.000 0.063 0.000 1.271 134 F CB 0.583 39.606 39.000 0.038 0.000 1.120 134 F HN 0.807 nan 8.300 nan 0.000 0.579 135 N N 3.130 121.373 118.700 -0.762 0.000 2.684 135 N HA 0.187 4.924 4.740 -0.004 0.000 0.220 135 N C -1.229 173.678 175.510 -1.005 0.000 1.037 135 N CA -0.266 52.425 53.050 -0.598 0.000 0.975 135 N CB 0.278 38.635 38.487 -0.216 0.000 1.426 135 N HN 0.591 nan 8.380 nan 0.000 0.450 136 K N -0.549 119.334 120.400 -0.861 0.000 2.736 136 K HA 0.314 4.631 4.320 -0.004 0.000 0.290 136 K C -1.972 174.664 176.600 0.059 0.000 1.033 136 K CA -0.747 55.306 56.287 -0.391 0.000 0.852 136 K CB 1.337 33.762 32.500 -0.125 0.000 1.494 136 K HN -0.250 nan 8.250 nan 0.000 0.378 137 V N 2.585 122.627 119.914 0.213 0.000 2.472 137 V HA 0.488 4.606 4.120 -0.004 0.000 0.290 137 V C 0.311 176.506 176.094 0.169 0.000 1.037 137 V CA -0.596 61.836 62.300 0.220 0.000 0.908 137 V CB 0.980 32.937 31.823 0.224 0.000 0.985 137 V HN 0.711 nan 8.190 nan 0.000 0.454 138 I N 1.924 122.588 120.570 0.157 0.000 3.100 138 I HA 0.695 4.863 4.170 -0.004 0.000 0.312 138 I C 0.174 176.350 176.117 0.098 0.000 1.063 138 I CA -1.263 60.107 61.300 0.117 0.000 1.031 138 I CB 1.439 39.504 38.000 0.109 0.000 1.243 138 I HN 0.397 nan 8.210 nan 0.000 0.483 139 R N 1.732 122.267 120.500 0.058 0.000 2.641 139 R HA 0.373 4.711 4.340 -0.004 0.000 0.269 139 R C -2.277 174.009 176.300 -0.023 0.000 1.074 139 R CA -1.231 54.897 56.100 0.046 0.000 1.133 139 R CB -0.027 30.290 30.300 0.029 0.000 1.029 139 R HN 0.528 nan 8.270 nan 0.000 0.488 140 P HA 0.148 nan 4.420 nan 0.000 0.286 140 P C -0.940 176.476 177.300 0.193 0.000 1.261 140 P CA -0.553 62.607 63.100 0.100 0.000 0.821 140 P CB 1.256 33.009 31.700 0.088 0.000 1.013 141 C N 5.203 124.609 119.300 0.178 0.000 2.345 141 C HA 0.618 5.075 4.460 -0.004 0.000 0.323 141 C C -0.136 174.992 174.990 0.230 0.000 1.276 141 C CA -0.622 58.523 59.018 0.212 0.000 1.543 141 C CB -0.516 27.340 27.740 0.194 0.000 2.211 141 C HN 0.485 nan 8.230 nan 0.000 0.493 142 M N 5.457 125.221 119.600 0.273 0.000 2.336 142 M HA 0.429 4.906 4.480 -0.004 0.000 0.342 142 M C -0.478 176.042 176.300 0.366 0.000 1.128 142 M CA -0.111 55.390 55.300 0.336 0.000 1.016 142 M CB 1.746 34.565 32.600 0.366 0.000 1.665 142 M HN 0.708 nan 8.290 nan 0.000 0.445 143 K N 2.890 123.454 120.400 0.274 0.000 2.345 143 K HA 0.423 4.741 4.320 -0.004 0.000 0.255 143 K C -1.257 175.192 176.600 -0.252 0.000 0.934 143 K CA -0.601 55.684 56.287 -0.003 0.000 0.801 143 K CB 2.283 34.782 32.500 -0.002 0.000 1.137 143 K HN 0.681 nan 8.250 nan 0.000 0.424 144 K N 2.717 122.721 120.400 -0.661 0.000 2.206 144 K HA 0.283 4.601 4.320 -0.004 0.000 0.264 144 K C -1.202 175.069 176.600 -0.549 0.000 0.967 144 K CA -0.446 55.229 56.287 -1.020 0.000 0.844 144 K CB 1.747 33.324 32.500 -1.538 0.000 1.099 144 K HN 0.575 nan 8.250 nan 0.000 0.441 145 T N 4.844 119.130 114.554 -0.448 0.000 2.795 145 T HA 0.425 4.773 4.350 -0.004 0.000 0.282 145 T C -0.110 174.235 174.700 -0.591 0.000 0.980 145 T CA -0.478 61.363 62.100 -0.432 0.000 1.012 145 T CB 0.413 69.050 68.868 -0.384 0.000 0.936 145 T HN 0.437 nan 8.240 nan 0.000 0.457 146 I N 3.179 123.360 120.570 -0.648 0.000 2.441 146 I HA 0.483 4.651 4.170 -0.004 0.000 0.295 146 I C -0.725 175.049 176.117 -0.572 0.000 0.994 146 I CA -0.874 60.139 61.300 -0.477 0.000 1.144 146 I CB 1.266 39.075 38.000 -0.319 0.000 1.314 146 I HN 0.594 nan 8.210 nan 0.000 0.445 147 Y N 2.434 122.622 120.300 -0.187 0.000 2.675 147 Y HA 0.348 4.899 4.550 0.001 0.000 0.328 147 Y C 0.463 176.288 175.900 -0.125 0.000 1.092 147 Y CA -0.867 57.130 58.100 -0.171 0.000 1.190 147 Y CB 0.702 39.079 38.460 -0.139 0.000 1.350 147 Y HN 0.625 nan 8.280 nan 0.000 0.525 154 E N 1.879 122.120 120.200 0.069 0.000 2.259 154 E HA 0.242 4.590 4.350 -0.004 0.000 0.281 154 E C 0.011 176.625 176.600 0.023 0.000 1.027 154 E CA -0.453 55.972 56.400 0.043 0.000 0.838 154 E CB 0.894 30.600 29.700 0.010 0.000 1.066 154 E HN 0.227 nan 8.360 nan 0.000 0.401 155 I N 4.772 125.176 120.570 -0.277 0.000 2.517 155 I HA -0.034 4.134 4.170 -0.004 0.000 0.285 155 I C 1.386 177.198 176.117 -0.509 0.000 1.106 155 I CA 0.330 61.234 61.300 -0.660 0.000 1.402 155 I CB 0.797 38.117 38.000 -1.133 0.000 1.399 155 I HN 0.594 nan 8.210 nan 0.000 0.535 156 K N 5.070 125.240 120.400 -0.384 0.000 2.137 156 K HA 0.186 4.504 4.320 -0.004 0.000 0.202 156 K C 0.740 177.200 176.600 -0.234 0.000 1.052 156 K CA 0.866 57.028 56.287 -0.209 0.000 0.961 156 K CB 0.388 32.796 32.500 -0.153 0.000 0.741 156 K HN 0.929 nan 8.250 nan 0.000 0.452 157 G N -1.759 106.751 108.800 -0.483 0.000 2.341 157 G HA2 0.292 4.249 3.960 -0.004 0.000 0.299 157 G HA3 0.292 4.249 3.960 -0.004 0.000 0.299 157 G C -1.888 172.534 174.900 -0.797 0.000 1.274 157 G CA -0.920 43.874 45.100 -0.510 0.000 0.853 157 G HN 0.075 nan 8.290 nan 0.000 0.493 158 Y N -0.406 119.779 120.300 -0.192 0.000 2.609 158 Y HA 0.720 5.267 4.550 -0.005 0.000 0.342 158 Y C 0.022 175.684 175.900 -0.396 0.000 1.058 158 Y CA -0.870 57.005 58.100 -0.375 0.000 1.055 158 Y CB 2.570 40.767 38.460 -0.438 0.000 1.292 158 Y HN 0.463 nan 8.280 nan 0.000 0.476 159 E N 0.584 120.553 120.200 -0.385 0.000 2.317 159 E HA 0.452 4.800 4.350 -0.004 0.000 0.270 159 E C -1.976 174.369 176.600 -0.423 0.000 0.885 159 E CA -0.999 55.231 56.400 -0.284 0.000 0.760 159 E CB 2.679 32.283 29.700 -0.161 0.000 1.227 159 E HN 0.472 nan 8.360 nan 0.000 0.434 160 Y N 0.446 120.798 120.300 0.087 0.000 2.462 160 Y HA 0.293 4.842 4.550 -0.002 0.000 0.346 160 Y C -0.147 175.835 175.900 0.136 0.000 0.976 160 Y CA -0.874 57.297 58.100 0.117 0.000 1.044 160 Y CB 1.973 40.493 38.460 0.100 0.000 1.230 160 Y HN 0.233 nan 8.280 nan 0.000 0.455 161 Q N 3.746 123.738 119.800 0.319 0.000 2.333 161 Q HA 0.611 4.949 4.340 -0.004 0.000 0.265 161 Q C -1.296 174.778 176.000 0.125 0.000 0.989 161 Q CA -0.571 55.338 55.803 0.178 0.000 0.842 161 Q CB 2.288 31.118 28.738 0.152 0.000 1.262 161 Q HN 0.558 nan 8.270 nan 0.000 0.451 162 L N 2.151 123.388 121.223 0.024 0.000 2.341 162 L HA 0.531 4.869 4.340 -0.004 0.000 0.267 162 L C -1.051 175.740 176.870 -0.130 0.000 1.009 162 L CA -1.135 53.725 54.840 0.034 0.000 0.819 162 L CB 1.426 43.522 42.059 0.062 0.000 1.323 162 L HN 0.607 nan 8.230 nan 0.000 0.425 163 Y N 1.111 121.408 120.300 -0.005 0.000 2.331 163 Y HA 0.466 5.014 4.550 -0.005 0.000 0.338 163 Y C -0.096 175.763 175.900 -0.069 0.000 0.976 163 Y CA -0.543 57.506 58.100 -0.084 0.000 1.137 163 Y CB 1.912 40.306 38.460 -0.110 0.000 1.172 163 Y HN 0.108 nan 8.280 nan 0.000 0.478 164 V N 4.702 124.632 119.914 0.027 0.000 2.483 164 V HA 0.267 4.384 4.120 -0.004 0.000 0.297 164 V C -0.928 175.204 176.094 0.063 0.000 1.027 164 V CA -1.403 60.966 62.300 0.115 0.000 0.855 164 V CB 1.137 33.088 31.823 0.213 0.000 0.995 164 V HN 0.579 nan 8.190 nan 0.000 0.424 165 Y N 2.936 123.300 120.300 0.107 0.000 2.359 165 Y HA 0.616 5.164 4.550 -0.004 0.000 0.334 165 Y C 0.589 176.545 175.900 0.092 0.000 1.058 165 Y CA 0.082 58.227 58.100 0.074 0.000 1.244 165 Y CB 1.443 39.885 38.460 -0.029 0.000 1.187 165 Y HN 0.773 nan 8.280 nan 0.000 0.510 166 A N 1.746 124.814 122.820 0.414 0.000 2.455 166 A HA 0.542 4.860 4.320 -0.004 0.000 0.300 166 A C 0.164 177.934 177.584 0.311 0.000 1.040 166 A CA -0.714 51.507 52.037 0.307 0.000 0.697 166 A CB 0.827 20.004 19.000 0.294 0.000 1.265 166 A HN 0.781 nan 8.150 nan 0.000 0.407 167 S N 2.401 118.210 115.700 0.181 0.000 3.486 167 S HA -0.168 4.299 4.470 -0.004 0.000 0.371 167 S C 0.172 174.865 174.600 0.153 0.000 1.001 167 S CA 1.358 59.645 58.200 0.145 0.000 1.164 167 S CB -1.372 61.917 63.200 0.148 0.000 0.911 167 S HN 1.099 nan 8.310 nan 0.000 0.472 168 D N -1.793 118.688 120.400 0.136 0.000 3.059 168 D HA -0.149 4.489 4.640 -0.004 0.000 0.220 168 D C 0.150 176.563 176.300 0.188 0.000 1.169 168 D CA 1.521 55.583 54.000 0.104 0.000 0.902 168 D CB -0.407 40.410 40.800 0.029 0.000 1.116 168 D HN 0.462 nan 8.370 nan 0.000 0.417 169 K N -0.052 120.503 120.400 0.259 0.000 2.340 169 K HA 0.622 4.940 4.320 -0.004 0.000 0.244 169 K C -0.261 176.268 176.600 -0.119 0.000 0.973 169 K CA -1.020 55.302 56.287 0.058 0.000 0.828 169 K CB 2.142 34.588 32.500 -0.090 0.000 1.226 169 K HN -0.011 nan 8.250 nan 0.000 0.437 170 L N 1.880 122.796 121.223 -0.512 0.000 2.295 170 L HA 0.544 4.882 4.340 -0.004 0.000 0.285 170 L C -1.365 174.996 176.870 -0.849 0.000 1.035 170 L CA -0.088 54.326 54.840 -0.710 0.000 0.806 170 L CB 0.346 41.989 42.059 -0.692 0.000 1.214 170 L HN 0.429 nan 8.230 nan 0.000 0.426 171 F N 3.684 123.435 119.950 -0.331 0.000 2.593 171 F HA 0.653 5.178 4.527 -0.004 0.000 0.320 171 F C 0.137 175.633 175.800 -0.507 0.000 1.060 171 F CA -0.906 56.808 58.000 -0.477 0.000 0.940 171 F CB 1.516 40.035 39.000 -0.802 0.000 1.268 171 F HN 0.206 nan 8.300 nan 0.000 0.475 172 R N 1.522 121.797 120.500 -0.375 0.000 2.387 172 R HA 0.815 5.153 4.340 -0.004 0.000 0.314 172 R C -1.186 174.860 176.300 -0.424 0.000 0.958 172 R CA -0.759 55.072 56.100 -0.447 0.000 0.846 172 R CB 1.655 31.712 30.300 -0.405 0.000 1.147 172 R HN 0.779 nan 8.270 nan 0.000 0.447 173 A N 3.081 125.718 122.820 -0.306 0.000 2.393 173 A HA 0.515 4.832 4.320 -0.004 0.000 0.306 173 A C -1.217 176.368 177.584 0.000 0.000 1.050 173 A CA -0.804 51.148 52.037 -0.141 0.000 0.724 173 A CB 1.387 20.355 19.000 -0.053 0.000 1.248 173 A HN 0.517 nan 8.150 nan 0.000 0.424 174 D N 1.253 121.699 120.400 0.077 0.000 2.256 174 D HA 0.682 5.320 4.640 -0.004 0.000 0.246 174 D C -0.781 175.632 176.300 0.188 0.000 1.042 174 D CA 0.249 54.327 54.000 0.130 0.000 0.841 174 D CB 1.811 42.678 40.800 0.111 0.000 1.223 174 D HN 0.420 nan 8.370 nan 0.000 0.470 175 I N 0.859 121.572 120.570 0.239 0.000 2.619 175 I HA 0.221 4.389 4.170 -0.004 0.000 0.292 175 I C -0.119 176.151 176.117 0.254 0.000 1.100 175 I CA -0.665 60.801 61.300 0.276 0.000 1.043 175 I CB 2.113 40.298 38.000 0.308 0.000 1.239 175 I HN 0.265 nan 8.210 nan 0.000 0.420 176 S N 3.830 119.640 115.700 0.183 0.000 2.593 176 S HA 0.703 5.170 4.470 -0.004 0.000 0.297 176 S C -0.794 173.881 174.600 0.125 0.000 1.112 176 S CA -0.656 57.616 58.200 0.121 0.000 1.043 176 S CB 2.212 65.451 63.200 0.065 0.000 1.054 176 S HN 0.688 nan 8.310 nan 0.000 0.516 177 E N 0.519 120.805 120.200 0.143 0.000 2.275 177 E HA 0.295 4.643 4.350 -0.004 0.000 0.270 177 E C -1.939 174.726 176.600 0.108 0.000 0.882 177 E CA -0.533 55.960 56.400 0.154 0.000 0.758 177 E CB 1.720 31.625 29.700 0.342 0.000 1.195 177 E HN 0.734 nan 8.360 nan 0.000 0.419 178 D N 2.709 123.145 120.400 0.060 0.000 2.277 178 D HA 0.025 4.662 4.640 -0.004 0.000 0.249 178 D C 0.392 176.730 176.300 0.065 0.000 1.134 178 D CA -0.095 53.923 54.000 0.031 0.000 0.863 178 D CB 0.665 41.470 40.800 0.007 0.000 1.143 178 D HN 0.471 nan 8.370 nan 0.000 0.458 179 Y N 4.149 124.388 120.300 -0.103 0.000 2.200 179 Y HA -0.051 4.498 4.550 -0.001 0.000 0.290 179 Y C 1.526 177.413 175.900 -0.021 0.000 1.137 179 Y CA 1.611 59.660 58.100 -0.086 0.000 1.163 179 Y CB 0.145 38.472 38.460 -0.222 0.000 0.988 179 Y HN 0.411 nan 8.280 nan 0.000 0.518 180 K N -0.994 119.312 120.400 -0.156 0.000 2.116 180 K HA -0.057 4.261 4.320 -0.004 0.000 0.203 180 K C 1.915 178.419 176.600 -0.160 0.000 1.052 180 K CA 1.701 57.851 56.287 -0.228 0.000 0.952 180 K CB -0.152 32.300 32.500 -0.079 0.000 0.729 180 K HN 0.469 nan 8.250 nan 0.000 0.446 181 T N -2.364 112.137 114.554 -0.089 0.000 3.037 181 T HA 0.138 4.485 4.350 -0.004 0.000 0.251 181 T C 0.591 175.258 174.700 -0.056 0.000 1.079 181 T CA -0.344 61.719 62.100 -0.062 0.000 1.067 181 T CB 0.051 68.899 68.868 -0.034 0.000 0.948 181 T HN 0.128 nan 8.240 nan 0.000 0.496 182 R N 0.578 121.048 120.500 -0.049 0.000 3.875 182 R HA -0.105 4.232 4.340 -0.004 0.000 0.321 182 R C 0.659 176.933 176.300 -0.044 0.000 1.196 182 R CA 0.373 56.461 56.100 -0.021 0.000 0.868 182 R CB -2.456 27.829 30.300 -0.024 0.000 1.333 182 R HN 0.624 nan 8.270 nan 0.000 0.522 183 G N 0.795 109.573 108.800 -0.038 0.000 2.432 183 G HA2 0.425 4.383 3.960 -0.004 0.000 0.257 183 G HA3 0.425 4.383 3.960 -0.004 0.000 0.257 183 G C 0.001 174.851 174.900 -0.085 0.000 1.238 183 G CA -0.446 44.623 45.100 -0.051 0.000 0.838 183 G HN 0.113 nan 8.290 nan 0.000 0.547 184 R N 0.574 120.966 120.500 -0.180 0.000 2.854 184 R HA 0.565 4.903 4.340 -0.004 0.000 0.271 184 R C -0.574 175.731 176.300 0.008 0.000 0.996 184 R CA -0.854 55.093 56.100 -0.254 0.000 0.961 184 R CB 2.349 32.067 30.300 -0.970 0.000 1.182 184 R HN 0.458 nan 8.270 nan 0.000 0.479 185 K N 1.467 121.955 120.400 0.146 0.000 2.468 185 K HA 0.298 4.616 4.320 -0.004 0.000 0.252 185 K C -1.374 175.439 176.600 0.355 0.000 0.932 185 K CA -1.064 55.386 56.287 0.271 0.000 0.794 185 K CB 2.303 34.892 32.500 0.149 0.000 1.241 185 K HN 0.169 nan 8.250 nan 0.000 0.428 186 L N 4.341 125.758 121.223 0.322 0.000 2.315 186 L HA 0.165 4.503 4.340 -0.004 0.000 0.283 186 L C 0.316 177.283 176.870 0.161 0.000 1.089 186 L CA 0.314 55.292 54.840 0.230 0.000 0.833 186 L CB 0.094 42.189 42.059 0.059 0.000 1.170 186 L HN 0.762 nan 8.230 nan 0.000 0.442 187 L N 4.092 125.413 121.223 0.163 0.000 2.168 187 L HA 0.260 4.598 4.340 -0.004 0.000 0.203 187 L C 0.848 177.789 176.870 0.118 0.000 1.078 187 L CA 0.369 55.283 54.840 0.123 0.000 0.780 187 L CB -0.089 42.040 42.059 0.116 0.000 0.939 187 L HN 0.600 nan 8.230 nan 0.000 0.451 188 R N -1.218 119.366 120.500 0.139 0.000 2.643 188 R HA 0.404 4.742 4.340 -0.004 0.000 0.269 188 R C -1.978 174.443 176.300 0.202 0.000 1.037 188 R CA -0.563 55.622 56.100 0.143 0.000 0.894 188 R CB 2.676 33.033 30.300 0.094 0.000 1.238 188 R HN -0.193 nan 8.270 nan 0.000 0.459 189 F N 2.555 122.541 119.950 0.060 0.000 2.617 189 F HA 0.513 5.038 4.527 -0.004 0.000 0.325 189 F C -1.513 174.355 175.800 0.114 0.000 1.179 189 F CA -0.515 57.511 58.000 0.044 0.000 0.965 189 F CB 1.430 40.426 39.000 -0.007 0.000 1.232 189 F HN 0.368 nan 8.300 nan 0.000 0.461 190 N N 3.503 122.166 118.700 -0.061 0.000 2.242 190 N HA 0.846 5.583 4.740 -0.004 0.000 0.292 190 N C -0.427 175.149 175.510 0.109 0.000 1.125 190 N CA -0.379 52.749 53.050 0.130 0.000 0.783 190 N CB 2.241 40.767 38.487 0.066 0.000 1.558 190 N HN 0.980 nan 8.380 nan 0.000 0.472 191 G N 0.519 109.462 108.800 0.240 0.000 2.351 191 G HA2 0.195 4.153 3.960 -0.004 0.000 0.279 191 G HA3 0.195 4.153 3.960 -0.004 0.000 0.279 191 G C -3.220 171.753 174.900 0.122 0.000 1.297 191 G CA -0.667 44.446 45.100 0.023 0.000 0.886 191 G HN 0.373 nan 8.290 nan 0.000 0.493 192 P HA 0.484 nan 4.420 nan 0.000 0.272 192 P C 0.071 177.212 177.300 -0.264 0.000 1.223 192 P CA -0.290 62.502 63.100 -0.514 0.000 0.784 192 P CB 1.292 32.751 31.700 -0.401 0.000 0.923 193 V N -1.091 118.645 119.914 -0.297 0.000 3.046 193 V HA 0.774 4.892 4.120 -0.004 0.000 0.316 193 V C -2.706 173.320 176.094 -0.113 0.000 1.104 193 V CA -2.817 59.398 62.300 -0.140 0.000 1.006 193 V CB 1.212 32.985 31.823 -0.083 0.000 1.058 193 V HN 0.310 nan 8.190 nan 0.000 0.440 194 P HA 0.488 nan 4.420 nan 0.000 0.277 194 P C -2.807 174.452 177.300 -0.067 0.000 1.240 194 P CA -1.432 61.636 63.100 -0.054 0.000 0.798 194 P CB -0.328 31.352 31.700 -0.034 0.000 0.979 195 P HA 0.165 nan 4.420 nan 0.000 0.269 195 P C -2.098 175.085 177.300 -0.196 0.000 1.209 195 P CA -0.948 62.059 63.100 -0.156 0.000 0.776 195 P CB -0.843 30.809 31.700 -0.081 0.000 0.876 196 P HA 0.000 nan 4.420 nan 0.000 0.216 196 P CA 0.000 62.902 63.100 -0.330 0.000 0.800 196 P CB 0.000 31.330 31.700 -0.617 0.000 0.726