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 2uy0_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.311 177.300 0.018 0.000 1.155 101 P CA 0.000 63.119 63.100 0.032 0.000 0.800 101 P CB 0.000 31.722 31.700 0.037 0.000 0.726 102 Q N 0.634 120.449 119.800 0.025 0.000 2.333 102 Q HA 0.683 5.032 4.340 0.015 0.000 0.268 102 Q C -1.162 174.857 176.000 0.033 0.000 1.007 102 Q CA -0.633 55.186 55.803 0.027 0.000 0.810 102 Q CB 1.070 29.829 28.738 0.035 0.000 1.264 102 Q HN 0.371 nan 8.270 nan 0.000 0.452 103 I N 3.899 124.484 120.570 0.025 0.000 2.389 103 I HA 0.300 4.479 4.170 0.015 0.000 0.288 103 I C 0.485 176.619 176.117 0.029 0.000 0.999 103 I CA -0.767 60.551 61.300 0.029 0.000 1.129 103 I CB 1.775 39.781 38.000 0.011 0.000 1.288 103 I HN 0.694 nan 8.210 nan 0.000 0.444 104 T N 3.458 118.051 114.554 0.064 0.000 2.788 104 T HA 0.492 4.852 4.350 0.015 0.000 0.280 104 T C 0.407 175.086 174.700 -0.035 0.000 0.984 104 T CA -0.559 61.572 62.100 0.050 0.000 0.972 104 T CB 1.218 70.236 68.868 0.248 0.000 1.039 104 T HN 0.489 nan 8.240 nan 0.000 0.530 105 L N -0.526 120.558 121.223 -0.232 0.000 3.110 105 L HA 0.346 4.696 4.340 0.015 0.000 0.266 105 L C 0.841 177.538 176.870 -0.289 0.000 1.257 105 L CA -0.575 54.119 54.840 -0.244 0.000 1.038 105 L CB -0.195 41.700 42.059 -0.272 0.000 1.395 105 L HN 0.742 nan 8.230 nan 0.000 0.566 106 W N 0.422 121.716 121.300 -0.010 0.000 2.519 106 W HA -0.011 4.658 4.660 0.015 0.000 0.266 106 W C 0.959 177.471 176.519 -0.010 0.000 1.253 106 W CA 0.084 57.422 57.345 -0.010 0.000 1.274 106 W CB -0.001 29.454 29.460 -0.007 0.000 1.114 106 W HN 0.183 nan 8.180 nan 0.000 0.596 107 Q N -0.981 118.909 119.800 0.151 0.000 2.458 107 Q HA 0.389 4.738 4.340 0.015 0.000 0.282 107 Q C -0.287 175.732 176.000 0.032 0.000 1.106 107 Q CA -0.993 54.861 55.803 0.086 0.000 0.814 107 Q CB 1.117 29.909 28.738 0.089 0.000 1.425 107 Q HN -0.123 nan 8.270 nan 0.000 0.437 108 R N 2.055 122.565 120.500 0.016 0.000 2.522 108 R HA 0.108 4.457 4.340 0.015 0.000 0.284 108 R C -1.849 174.452 176.300 0.001 0.000 1.032 108 R CA -0.948 55.150 56.100 -0.002 0.000 1.049 108 R CB -0.044 30.253 30.300 -0.004 0.000 0.956 108 R HN 0.365 nan 8.270 nan 0.000 0.422 109 P HA 0.030 nan 4.420 nan 0.000 0.241 109 P C -0.745 176.552 177.300 -0.006 0.000 1.760 109 P CA 0.273 63.369 63.100 -0.007 0.000 1.081 109 P CB 0.071 31.759 31.700 -0.020 0.000 1.975 110 L N 2.801 124.025 121.223 0.001 0.000 2.292 110 L HA 0.458 4.807 4.340 0.015 0.000 0.284 110 L C 0.920 177.792 176.870 0.004 0.000 1.065 110 L CA -0.742 54.098 54.840 0.000 0.000 0.806 110 L CB 1.506 43.566 42.059 0.002 0.000 1.175 110 L HN 0.105 nan 8.230 nan 0.000 0.431 111 V N -0.585 119.330 119.914 0.002 0.000 3.141 111 V HA 0.628 4.757 4.120 0.015 0.000 0.312 111 V C -0.173 175.925 176.094 0.006 0.000 1.157 111 V CA -0.646 61.658 62.300 0.006 0.000 1.041 111 V CB 2.007 33.833 31.823 0.005 0.000 1.071 111 V HN 0.617 nan 8.190 nan 0.000 0.441 112 T N 3.655 118.215 114.554 0.011 0.000 2.806 112 T HA 0.718 5.078 4.350 0.015 0.000 0.290 112 T C -0.044 174.664 174.700 0.013 0.000 0.966 112 T CA 0.030 62.136 62.100 0.010 0.000 1.060 112 T CB 0.624 69.499 68.868 0.011 0.000 0.927 112 T HN 0.928 nan 8.240 nan 0.000 0.485 113 I N -0.269 120.306 120.570 0.008 0.000 2.957 113 I HA 0.794 4.973 4.170 0.015 0.000 0.310 113 I C -0.682 175.438 176.117 0.004 0.000 1.063 113 I CA -1.305 60.001 61.300 0.009 0.000 1.033 113 I CB 2.235 40.237 38.000 0.004 0.000 1.230 113 I HN 0.362 nan 8.210 nan 0.000 0.447 114 K N 4.174 124.577 120.400 0.005 0.000 2.426 114 K HA 0.713 5.042 4.320 0.015 0.000 0.254 114 K C -1.891 174.706 176.600 -0.006 0.000 0.936 114 K CA -0.677 55.610 56.287 -0.001 0.000 0.801 114 K CB 2.350 34.851 32.500 0.002 0.000 1.139 114 K HN 0.827 nan 8.250 nan 0.000 0.424 115 I N 2.507 123.069 120.570 -0.015 0.000 2.692 115 I HA 0.359 4.539 4.170 0.015 0.000 0.293 115 I C 0.308 176.406 176.117 -0.031 0.000 1.200 115 I CA 0.070 61.356 61.300 -0.023 0.000 1.036 115 I CB 1.890 39.872 38.000 -0.031 0.000 1.258 115 I HN 0.876 nan 8.210 nan 0.000 0.421 116 G N 4.490 113.271 108.800 -0.033 0.000 2.225 116 G HA2 -0.145 3.824 3.960 0.015 0.000 0.267 116 G HA3 -0.145 3.824 3.960 0.015 0.000 0.267 116 G C 1.053 175.938 174.900 -0.025 0.000 1.024 116 G CA 0.550 45.628 45.100 -0.035 0.000 0.784 116 G HN 2.133 nan 8.290 nan 0.000 0.507 117 G N -2.457 106.332 108.800 -0.018 0.000 2.162 117 G HA2 -0.190 3.779 3.960 0.015 0.000 0.260 117 G HA3 -0.190 3.779 3.960 0.015 0.000 0.260 117 G C 0.152 175.044 174.900 -0.013 0.000 0.976 117 G CA 1.157 46.249 45.100 -0.013 0.000 0.655 117 G HN 1.158 nan 8.290 nan 0.000 0.533 118 Q N -0.504 119.286 119.800 -0.016 0.000 2.345 118 Q HA 0.687 5.036 4.340 0.015 0.000 0.268 118 Q C 0.304 176.297 176.000 -0.013 0.000 1.054 118 Q CA -0.649 55.145 55.803 -0.015 0.000 0.835 118 Q CB 1.922 30.648 28.738 -0.020 0.000 1.339 118 Q HN 0.372 nan 8.270 nan 0.000 0.447 119 L N 1.540 122.757 121.223 -0.010 0.000 2.334 119 L HA 0.521 4.870 4.340 0.015 0.000 0.277 119 L C 0.200 177.065 176.870 -0.009 0.000 1.075 119 L CA -0.266 54.570 54.840 -0.007 0.000 0.804 119 L CB 0.757 42.814 42.059 -0.003 0.000 1.174 119 L HN 0.334 nan 8.230 nan 0.000 0.438 120 K N 1.651 122.046 120.400 -0.008 0.000 2.512 120 K HA 0.387 4.716 4.320 0.015 0.000 0.263 120 K C -1.263 175.334 176.600 -0.006 0.000 0.966 120 K CA -0.876 55.405 56.287 -0.009 0.000 0.851 120 K CB 2.799 35.291 32.500 -0.014 0.000 1.395 120 K HN 0.482 nan 8.250 nan 0.000 0.440 121 E N 1.115 121.311 120.200 -0.006 0.000 2.197 121 E HA 0.583 4.942 4.350 0.015 0.000 0.281 121 E C -1.545 175.051 176.600 -0.007 0.000 0.995 121 E CA -0.590 55.807 56.400 -0.004 0.000 0.808 121 E CB 1.350 31.048 29.700 -0.004 0.000 1.093 121 E HN 0.627 nan 8.360 nan 0.000 0.394 122 A N 3.940 126.756 122.820 -0.006 0.000 2.556 122 A HA 0.534 4.863 4.320 0.015 0.000 0.294 122 A C -1.810 175.768 177.584 -0.009 0.000 1.091 122 A CA -0.809 51.223 52.037 -0.009 0.000 0.704 122 A CB 1.432 20.426 19.000 -0.009 0.000 1.300 122 A HN 0.579 nan 8.150 nan 0.000 0.406 123 L N 1.419 122.634 121.223 -0.013 0.000 2.272 123 L HA 0.529 4.878 4.340 0.015 0.000 0.289 123 L C -0.745 176.114 176.870 -0.019 0.000 1.032 123 L CA -0.280 54.550 54.840 -0.015 0.000 0.810 123 L CB 0.710 42.758 42.059 -0.018 0.000 1.205 123 L HN 0.592 nan 8.230 nan 0.000 0.422 124 L N 5.141 126.352 121.223 -0.020 0.000 2.456 124 L HA 0.217 4.566 4.340 0.015 0.000 0.277 124 L C -0.303 176.551 176.870 -0.027 0.000 1.124 124 L CA 0.147 54.973 54.840 -0.024 0.000 0.880 124 L CB 0.096 42.139 42.059 -0.027 0.000 1.192 124 L HN 0.593 nan 8.230 nan 0.000 0.463 125 D N 2.145 122.529 120.400 -0.026 0.000 2.446 125 D HA 0.095 4.744 4.640 0.015 0.000 0.251 125 D C 1.207 177.490 176.300 -0.028 0.000 1.137 125 D CA -0.331 53.651 54.000 -0.029 0.000 0.890 125 D CB 1.467 42.250 40.800 -0.029 0.000 1.071 125 D HN 0.587 nan 8.370 nan 0.000 0.528 126 T N -0.304 114.233 114.554 -0.029 0.000 3.007 126 T HA -0.013 4.346 4.350 0.015 0.000 0.270 126 T C 1.752 176.437 174.700 -0.025 0.000 1.107 126 T CA 0.853 62.938 62.100 -0.024 0.000 1.118 126 T CB 0.056 68.911 68.868 -0.022 0.000 0.889 126 T HN 0.288 nan 8.240 nan 0.000 0.506 127 G N 0.887 109.668 108.800 -0.032 0.000 2.712 127 G HA2 0.439 4.408 3.960 0.015 0.000 0.212 127 G HA3 0.439 4.408 3.960 0.015 0.000 0.212 127 G C 0.561 175.440 174.900 -0.035 0.000 1.142 127 G CA 0.086 45.165 45.100 -0.035 0.000 0.789 127 G HN 0.835 nan 8.290 nan 0.000 0.535 128 A N 0.612 123.413 122.820 -0.032 0.000 2.289 128 A HA 0.493 4.822 4.320 0.015 0.000 0.298 128 A C 0.783 178.355 177.584 -0.020 0.000 1.208 128 A CA -0.443 51.576 52.037 -0.031 0.000 0.845 128 A CB 0.673 19.656 19.000 -0.029 0.000 1.125 128 A HN 0.110 nan 8.150 nan 0.000 0.517 129 D N 1.076 121.465 120.400 -0.018 0.000 2.183 129 D HA -0.040 4.609 4.640 0.015 0.000 0.203 129 D C -0.076 176.224 176.300 -0.000 0.000 0.969 129 D CA 1.314 55.311 54.000 -0.006 0.000 0.842 129 D CB 0.291 41.090 40.800 -0.001 0.000 0.957 129 D HN 0.623 nan 8.370 nan 0.000 0.484 130 D N -0.227 120.171 120.400 -0.002 0.000 2.467 130 D HA 0.271 4.920 4.640 0.015 0.000 0.245 130 D C -0.307 175.995 176.300 0.003 0.000 1.038 130 D CA -0.337 53.667 54.000 0.007 0.000 1.038 130 D CB 1.510 42.319 40.800 0.015 0.000 1.278 130 D HN -0.288 nan 8.370 nan 0.000 0.564 131 T N 0.464 115.024 114.554 0.011 0.000 2.767 131 T HA 0.441 4.800 4.350 0.015 0.000 0.284 131 T C -0.624 174.084 174.700 0.012 0.000 0.973 131 T CA -0.511 61.594 62.100 0.008 0.000 0.996 131 T CB 1.141 70.016 68.868 0.013 0.000 0.927 131 T HN 0.116 nan 8.240 nan 0.000 0.456 132 V N 6.299 126.214 119.914 0.002 0.000 2.577 132 V HA 0.629 4.758 4.120 0.015 0.000 0.303 132 V C -1.291 174.799 176.094 -0.007 0.000 1.042 132 V CA -0.771 61.530 62.300 0.002 0.000 0.872 132 V CB 1.166 32.986 31.823 -0.005 0.000 0.998 132 V HN 0.766 nan 8.190 nan 0.000 0.423 133 L N 4.713 125.931 121.223 -0.008 0.000 2.330 133 L HA 0.646 4.995 4.340 0.015 0.000 0.271 133 L C 0.303 177.158 176.870 -0.026 0.000 1.013 133 L CA -0.871 53.958 54.840 -0.019 0.000 0.816 133 L CB 1.932 43.975 42.059 -0.026 0.000 1.287 133 L HN 0.580 nan 8.230 nan 0.000 0.435 134 E N 0.479 120.662 120.200 -0.028 0.000 2.422 134 E HA -0.006 4.353 4.350 0.015 0.000 0.260 134 E C -0.390 176.185 176.600 -0.040 0.000 1.108 134 E CA -0.311 56.070 56.400 -0.031 0.000 0.943 134 E CB 0.445 30.129 29.700 -0.027 0.000 0.961 134 E HN 0.355 nan 8.360 nan 0.000 0.443 135 E N 2.278 122.452 120.200 -0.042 0.000 2.900 135 E HA -0.090 4.269 4.350 0.015 0.000 0.259 135 E C -0.690 175.876 176.600 -0.056 0.000 0.918 135 E CA 1.028 57.397 56.400 -0.052 0.000 0.960 135 E CB 0.024 29.697 29.700 -0.046 0.000 0.908 135 E HN 0.453 nan 8.360 nan 0.000 0.511 136 M N 0.889 120.444 119.600 -0.075 0.000 2.949 136 M HA 0.457 4.947 4.480 0.015 0.000 0.270 136 M C -1.142 175.088 176.300 -0.116 0.000 1.221 136 M CA -0.936 54.313 55.300 -0.085 0.000 0.818 136 M CB 1.431 33.977 32.600 -0.090 0.000 1.635 136 M HN 0.107 nan 8.290 nan 0.000 0.492 137 S N 1.258 116.888 115.700 -0.116 0.000 2.462 137 S HA 0.839 5.319 4.470 0.015 0.000 0.294 137 S C -0.854 173.619 174.600 -0.212 0.000 1.144 137 S CA -0.725 57.396 58.200 -0.132 0.000 1.088 137 S CB 0.874 64.032 63.200 -0.069 0.000 1.009 137 S HN 0.491 nan 8.310 nan 0.000 0.484 138 L N 3.891 124.905 121.223 -0.348 0.000 2.371 138 L HA 0.612 4.961 4.340 0.015 0.000 0.262 138 L C -2.095 174.628 176.870 -0.245 0.000 1.006 138 L CA -2.074 52.496 54.840 -0.449 0.000 0.818 138 L CB 2.169 43.635 42.059 -0.988 0.000 1.354 138 L HN 0.438 nan 8.230 nan 0.000 0.415 139 P HA 0.440 nan 4.420 nan 0.000 0.276 139 P C -0.017 177.387 177.300 0.173 0.000 1.252 139 P CA 0.191 63.317 63.100 0.043 0.000 0.802 139 P CB 1.380 33.095 31.700 0.024 0.000 1.035 140 G N 1.010 109.917 108.800 0.179 0.000 2.681 140 G HA2 -0.165 3.805 3.960 0.015 0.000 0.220 140 G HA3 -0.165 3.805 3.960 0.015 0.000 0.220 140 G C -0.669 174.392 174.900 0.268 0.000 1.353 140 G CA -0.645 44.574 45.100 0.200 0.000 0.872 140 G HN 0.768 nan 8.290 nan 0.000 0.557 141 R N -0.322 120.280 120.500 0.169 0.000 2.549 141 R HA 0.655 5.004 4.340 0.015 0.000 0.267 141 R C 0.303 176.626 176.300 0.039 0.000 1.045 141 R CA -0.122 56.022 56.100 0.073 0.000 1.115 141 R CB 1.057 31.325 30.300 -0.053 0.000 1.121 141 R HN 0.757 nan 8.270 nan 0.000 0.543 142 W N 0.174 121.312 121.300 -0.271 0.000 2.902 142 W HA 0.593 5.257 4.660 0.006 0.000 0.346 142 W C -1.165 175.193 176.519 -0.268 0.000 1.139 142 W CA -0.957 56.080 57.345 -0.514 0.000 1.139 142 W CB 0.754 29.592 29.460 -1.036 0.000 1.439 142 W HN 0.153 nan 8.180 nan 0.000 0.558 143 K N 1.729 122.148 120.400 0.032 0.000 2.395 143 K HA 0.505 4.834 4.320 0.015 0.000 0.247 143 K C -2.561 174.167 176.600 0.214 0.000 0.973 143 K CA -2.063 54.201 56.287 -0.038 0.000 0.828 143 K CB 2.415 34.891 32.500 -0.039 0.000 1.272 143 K HN 0.175 nan 8.250 nan 0.000 0.439 144 P HA 0.285 nan 4.420 nan 0.000 0.279 144 P C -1.032 176.345 177.300 0.130 0.000 1.239 144 P CA -0.327 62.907 63.100 0.223 0.000 0.789 144 P CB 1.218 33.005 31.700 0.145 0.000 0.933 145 K N 2.696 123.173 120.400 0.127 0.000 2.523 145 K HA 0.498 4.828 4.320 0.015 0.000 0.257 145 K C -1.070 175.594 176.600 0.106 0.000 0.932 145 K CA -0.672 55.674 56.287 0.097 0.000 0.812 145 K CB 1.762 34.313 32.500 0.085 0.000 1.326 145 K HN 0.406 nan 8.250 nan 0.000 0.433 146 M N 5.823 125.498 119.600 0.125 0.000 2.205 146 M HA 0.442 4.931 4.480 0.015 0.000 0.344 146 M C -0.406 176.051 176.300 0.260 0.000 1.085 146 M CA -0.933 54.483 55.300 0.192 0.000 1.001 146 M CB 1.196 33.902 32.600 0.177 0.000 1.626 146 M HN 0.512 nan 8.290 nan 0.000 0.442 147 I N -0.246 120.447 120.570 0.205 0.000 2.509 147 I HA 0.917 5.096 4.170 0.015 0.000 0.293 147 I C -0.226 175.745 176.117 -0.242 0.000 1.020 147 I CA -0.768 60.561 61.300 0.048 0.000 1.088 147 I CB 1.957 39.953 38.000 -0.007 0.000 1.267 147 I HN 0.663 nan 8.210 nan 0.000 0.430 148 G N 3.217 111.575 108.800 -0.736 0.000 2.379 148 G HA2 0.709 4.679 3.960 0.015 0.000 0.327 148 G HA3 0.709 4.679 3.960 0.015 0.000 0.327 148 G C -0.439 174.079 174.900 -0.636 0.000 1.145 148 G CA -0.561 43.682 45.100 -1.429 0.000 0.905 148 G HN 1.041 nan 8.290 nan 0.000 0.466 149 G N 0.335 108.870 108.800 -0.441 0.000 3.251 149 G HA2 0.433 4.402 3.960 0.015 0.000 0.248 149 G HA3 0.433 4.402 3.960 0.015 0.000 0.248 149 G C 0.895 175.691 174.900 -0.174 0.000 1.320 149 G CA -0.603 44.356 45.100 -0.235 0.000 0.982 149 G HN 0.386 nan 8.290 nan 0.000 0.575 150 I N 0.992 121.498 120.570 -0.106 0.000 2.194 150 I HA -0.118 4.061 4.170 0.015 0.000 0.246 150 I C 2.618 178.705 176.117 -0.050 0.000 1.093 150 I CA 2.113 63.372 61.300 -0.068 0.000 1.355 150 I CB -0.916 37.054 38.000 -0.050 0.000 1.046 150 I HN 0.534 nan 8.210 nan 0.000 0.413 151 G N -0.573 108.197 108.800 -0.049 0.000 3.141 151 G HA2 0.423 4.392 3.960 0.015 0.000 0.218 151 G HA3 0.423 4.392 3.960 0.015 0.000 0.218 151 G C 0.750 175.649 174.900 -0.001 0.000 1.170 151 G CA 0.610 45.697 45.100 -0.021 0.000 0.769 151 G HN 0.680 nan 8.290 nan 0.000 0.546 152 G N -0.817 107.967 108.800 -0.027 0.000 2.318 152 G HA2 0.105 4.074 3.960 0.015 0.000 0.367 152 G HA3 0.105 4.074 3.960 0.015 0.000 0.367 152 G C -0.959 173.926 174.900 -0.025 0.000 1.260 152 G CA -1.109 44.028 45.100 0.061 0.000 1.055 152 G HN 0.164 nan 8.290 nan 0.000 0.484 153 F N 0.761 120.712 119.950 0.002 0.000 2.399 153 F HA 0.811 5.345 4.527 0.012 0.000 0.328 153 F C 1.157 176.959 175.800 0.003 0.000 1.084 153 F CA -0.326 57.676 58.000 0.003 0.000 1.053 153 F CB 1.627 40.630 39.000 0.006 0.000 1.209 153 F HN 0.638 nan 8.300 nan 0.000 0.502 154 I N -0.953 119.716 120.570 0.165 0.000 2.934 154 I HA 0.575 4.754 4.170 0.015 0.000 0.306 154 I C -1.205 174.972 176.117 0.101 0.000 1.110 154 I CA -1.187 60.172 61.300 0.097 0.000 1.019 154 I CB 2.318 40.340 38.000 0.036 0.000 1.227 154 I HN 0.426 nan 8.210 nan 0.000 0.434 155 K N 3.563 124.005 120.400 0.071 0.000 2.183 155 K HA 0.685 5.014 4.320 0.015 0.000 0.274 155 K C -0.812 175.806 176.600 0.030 0.000 1.009 155 K CA -0.601 55.726 56.287 0.067 0.000 0.888 155 K CB 1.607 34.147 32.500 0.065 0.000 1.078 155 K HN 0.653 nan 8.250 nan 0.000 0.459 156 V N 0.848 120.780 119.914 0.030 0.000 3.141 156 V HA 0.659 4.789 4.120 0.015 0.000 0.312 156 V C -1.093 174.972 176.094 -0.048 0.000 1.157 156 V CA -1.284 61.003 62.300 -0.022 0.000 1.041 156 V CB 1.861 33.685 31.823 0.001 0.000 1.071 156 V HN 0.661 nan 8.190 nan 0.000 0.441 157 R N 1.849 122.245 120.500 -0.172 0.000 2.312 157 R HA 0.497 4.846 4.340 0.015 0.000 0.311 157 R C -0.652 175.599 176.300 -0.082 0.000 1.004 157 R CA -0.328 55.586 56.100 -0.311 0.000 0.902 157 R CB 1.317 31.068 30.300 -0.915 0.000 1.073 157 R HN 0.982 nan 8.270 nan 0.000 0.457 158 Q N 3.067 122.875 119.800 0.014 0.000 2.347 158 Q HA 0.294 4.644 4.340 0.015 0.000 0.262 158 Q C -1.370 174.592 176.000 -0.065 0.000 0.980 158 Q CA -0.525 55.297 55.803 0.031 0.000 0.867 158 Q CB 0.802 29.583 28.738 0.070 0.000 1.242 158 Q HN 0.479 nan 8.270 nan 0.000 0.453 159 Y N 2.094 122.463 120.300 0.115 0.000 2.352 159 Y HA 0.353 4.910 4.550 0.013 0.000 0.339 159 Y C -0.109 175.834 175.900 0.073 0.000 0.992 159 Y CA -0.735 57.431 58.100 0.111 0.000 1.100 159 Y CB 1.508 40.017 38.460 0.082 0.000 1.192 159 Y HN 0.559 nan 8.280 nan 0.000 0.458 160 D N 1.534 122.052 120.400 0.196 0.000 2.272 160 D HA 0.165 4.814 4.640 0.015 0.000 0.247 160 D C -0.366 175.999 176.300 0.108 0.000 0.990 160 D CA -0.600 53.475 54.000 0.124 0.000 0.931 160 D CB 1.566 42.415 40.800 0.081 0.000 1.195 160 D HN 0.618 nan 8.370 nan 0.000 0.477 161 Q N 0.262 120.107 119.800 0.076 0.000 2.452 161 Q HA -0.192 4.157 4.340 0.015 0.000 0.318 161 Q C -1.021 175.014 176.000 0.058 0.000 1.386 161 Q CA 0.338 56.177 55.803 0.059 0.000 0.872 161 Q CB -1.138 27.631 28.738 0.051 0.000 1.151 161 Q HN 0.438 nan 8.270 nan 0.000 0.417 162 I N 1.429 122.034 120.570 0.059 0.000 2.353 162 I HA 0.194 4.373 4.170 0.015 0.000 0.293 162 I C 0.121 176.253 176.117 0.025 0.000 0.992 162 I CA -0.994 60.331 61.300 0.041 0.000 1.268 162 I CB 0.914 38.937 38.000 0.038 0.000 1.387 162 I HN 0.092 nan 8.210 nan 0.000 0.478 163 L N 7.550 128.781 121.223 0.015 0.000 2.360 163 L HA 0.413 4.762 4.340 0.015 0.000 0.276 163 L C -0.211 176.663 176.870 0.006 0.000 1.121 163 L CA 0.509 55.356 54.840 0.012 0.000 0.845 163 L CB 0.562 42.626 42.059 0.009 0.000 1.143 163 L HN 0.446 nan 8.230 nan 0.000 0.452 164 I N 2.497 123.074 120.570 0.012 0.000 2.644 164 I HA 0.352 4.532 4.170 0.015 0.000 0.291 164 I C -1.024 175.106 176.117 0.021 0.000 1.180 164 I CA -0.429 60.877 61.300 0.010 0.000 1.040 164 I CB 1.829 39.834 38.000 0.008 0.000 1.255 164 I HN 0.607 nan 8.210 nan 0.000 0.422 165 E N 7.447 127.659 120.200 0.020 0.000 2.166 165 E HA 0.562 4.921 4.350 0.015 0.000 0.275 165 E C -1.406 175.219 176.600 0.041 0.000 0.941 165 E CA -0.724 55.697 56.400 0.035 0.000 0.784 165 E CB 1.637 31.351 29.700 0.024 0.000 1.115 165 E HN 0.523 nan 8.360 nan 0.000 0.399 166 I N 4.037 124.647 120.570 0.067 0.000 2.410 166 I HA 0.156 4.336 4.170 0.015 0.000 0.286 166 I C -0.048 176.128 176.117 0.099 0.000 1.009 166 I CA -0.757 60.577 61.300 0.055 0.000 1.111 166 I CB 1.590 39.605 38.000 0.026 0.000 1.262 166 I HN 0.757 nan 8.210 nan 0.000 0.443 167 C N 5.670 125.017 119.300 0.079 0.000 4.268 167 C HA -0.199 4.270 4.460 0.015 0.000 0.299 167 C C 1.646 176.752 174.990 0.193 0.000 1.429 167 C CA 0.859 59.942 59.018 0.108 0.000 2.018 167 C CB -2.224 25.566 27.740 0.082 0.000 1.277 167 C HN 1.361 nan 8.230 nan 0.000 0.767 168 G N -0.694 108.178 108.800 0.121 0.000 2.253 168 G HA2 -0.246 3.723 3.960 0.015 0.000 0.251 168 G HA3 -0.246 3.723 3.960 0.015 0.000 0.251 168 G C -0.233 174.672 174.900 0.009 0.000 0.998 168 G CA 0.684 45.816 45.100 0.053 0.000 0.621 168 G HN 1.057 nan 8.290 nan 0.000 0.524 169 H N 1.584 120.656 119.070 0.003 0.000 2.690 169 H HA 0.558 5.123 4.556 0.015 0.000 0.314 169 H C 0.559 175.889 175.328 0.003 0.000 1.069 169 H CA 0.110 56.160 56.048 0.003 0.000 1.436 169 H CB 0.795 30.560 29.762 0.004 0.000 1.462 169 H HN 0.295 nan 8.280 nan 0.000 0.511 170 K N 2.225 122.670 120.400 0.076 0.000 2.276 170 K HA 0.654 4.983 4.320 0.015 0.000 0.283 170 K C -0.405 176.229 176.600 0.057 0.000 1.044 170 K CA -0.541 55.776 56.287 0.049 0.000 0.944 170 K CB 1.308 33.820 32.500 0.019 0.000 1.012 170 K HN 0.649 nan 8.250 nan 0.000 0.472 171 A N 3.330 126.177 122.820 0.045 0.000 2.527 171 A HA 0.779 5.108 4.320 0.015 0.000 0.293 171 A C -1.060 176.542 177.584 0.029 0.000 1.117 171 A CA -0.853 51.207 52.037 0.038 0.000 0.723 171 A CB 1.086 20.108 19.000 0.037 0.000 1.313 171 A HN 0.691 nan 8.150 nan 0.000 0.411 172 I N 1.049 121.636 120.570 0.028 0.000 2.531 172 I HA 0.591 4.770 4.170 0.015 0.000 0.283 172 I C 0.292 176.427 176.117 0.032 0.000 1.083 172 I CA -0.089 61.228 61.300 0.028 0.000 1.071 172 I CB 1.867 39.883 38.000 0.026 0.000 1.210 172 I HN 0.977 nan 8.210 nan 0.000 0.450 173 G N 3.123 111.945 108.800 0.036 0.000 2.561 173 G HA2 0.389 4.358 3.960 0.015 0.000 0.310 173 G HA3 0.389 4.358 3.960 0.015 0.000 0.310 173 G C -1.156 173.776 174.900 0.054 0.000 1.292 173 G CA -0.423 44.702 45.100 0.041 0.000 0.811 173 G HN 0.236 nan 8.290 nan 0.000 0.482 174 T N 0.491 115.078 114.554 0.056 0.000 2.870 174 T HA 0.475 4.834 4.350 0.015 0.000 0.300 174 T C -0.228 174.517 174.700 0.075 0.000 0.989 174 T CA 0.172 62.317 62.100 0.074 0.000 1.139 174 T CB 1.073 69.979 68.868 0.064 0.000 0.920 174 T HN 0.508 nan 8.240 nan 0.000 0.537 175 V N 5.396 125.375 119.914 0.108 0.000 2.531 175 V HA 0.431 4.560 4.120 0.015 0.000 0.301 175 V C -0.137 176.046 176.094 0.147 0.000 1.034 175 V CA -0.897 61.461 62.300 0.096 0.000 0.865 175 V CB 1.610 33.471 31.823 0.064 0.000 0.995 175 V HN 0.720 nan 8.190 nan 0.000 0.424 176 L N 4.735 126.016 121.223 0.097 0.000 2.343 176 L HA 0.761 5.110 4.340 0.015 0.000 0.275 176 L C -0.669 176.245 176.870 0.072 0.000 1.056 176 L CA -0.885 54.013 54.840 0.097 0.000 0.804 176 L CB 1.873 43.964 42.059 0.053 0.000 1.203 176 L HN 0.329 nan 8.230 nan 0.000 0.440 177 V N 1.033 120.986 119.914 0.066 0.000 2.531 177 V HA 0.933 5.062 4.120 0.015 0.000 0.301 177 V C 0.216 176.286 176.094 -0.039 0.000 1.034 177 V CA -0.268 62.039 62.300 0.012 0.000 0.865 177 V CB 1.438 33.278 31.823 0.029 0.000 0.995 177 V HN 1.022 nan 8.190 nan 0.000 0.424 178 G N 4.590 113.366 108.800 -0.040 0.000 2.340 178 G HA2 0.475 4.444 3.960 0.015 0.000 0.299 178 G HA3 0.475 4.444 3.960 0.015 0.000 0.299 178 G C -3.163 171.717 174.900 -0.034 0.000 1.291 178 G CA -0.561 44.511 45.100 -0.047 0.000 0.841 178 G HN 0.420 nan 8.290 nan 0.000 0.500 179 P HA 0.189 nan 4.420 nan 0.000 0.235 179 P C 0.056 177.344 177.300 -0.020 0.000 1.765 179 P CA 0.440 63.527 63.100 -0.022 0.000 1.034 179 P CB -0.048 31.642 31.700 -0.016 0.000 1.984 180 T N 1.873 116.414 114.554 -0.022 0.000 2.909 180 T HA 0.338 4.697 4.350 0.015 0.000 0.286 180 T C -1.356 173.331 174.700 -0.021 0.000 1.002 180 T CA -1.993 60.093 62.100 -0.022 0.000 1.074 180 T CB 0.767 69.622 68.868 -0.023 0.000 0.984 180 T HN -0.025 nan 8.240 nan 0.000 0.495 181 P HA 0.040 nan 4.420 nan 0.000 0.218 181 P C -0.131 177.158 177.300 -0.018 0.000 1.148 181 P CA 0.724 63.813 63.100 -0.019 0.000 0.822 181 P CB 0.034 31.721 31.700 -0.021 0.000 0.784 182 V N -6.035 113.867 119.914 -0.019 0.000 3.216 182 V HA 0.468 4.597 4.120 0.015 0.000 0.302 182 V C -1.090 174.993 176.094 -0.018 0.000 1.286 182 V CA -1.427 60.863 62.300 -0.017 0.000 1.048 182 V CB 1.709 33.522 31.823 -0.016 0.000 1.081 182 V HN -0.279 nan 8.190 nan 0.000 0.442 183 N N 2.313 121.003 118.700 -0.017 0.000 2.468 183 N HA 0.421 5.171 4.740 0.015 0.000 0.265 183 N C -0.810 174.691 175.510 -0.016 0.000 1.199 183 N CA 0.020 53.060 53.050 -0.017 0.000 0.928 183 N CB 0.825 39.303 38.487 -0.016 0.000 1.059 183 N HN 0.607 nan 8.380 nan 0.000 0.467 184 I N 3.646 124.207 120.570 -0.016 0.000 2.406 184 I HA 0.371 4.550 4.170 0.015 0.000 0.290 184 I C 0.296 176.405 176.117 -0.013 0.000 0.999 184 I CA -0.577 60.714 61.300 -0.017 0.000 1.124 184 I CB 1.375 39.362 38.000 -0.021 0.000 1.289 184 I HN 0.269 nan 8.210 nan 0.000 0.441 185 I N 5.647 126.209 120.570 -0.013 0.000 2.307 185 I HA 0.383 4.562 4.170 0.015 0.000 0.289 185 I C 0.926 177.036 176.117 -0.013 0.000 1.021 185 I CA -0.142 61.151 61.300 -0.011 0.000 1.224 185 I CB 1.428 39.421 38.000 -0.012 0.000 1.376 185 I HN 0.631 nan 8.210 nan 0.000 0.470 186 G N 4.756 113.550 108.800 -0.009 0.000 2.537 186 G HA2 0.315 4.284 3.960 0.015 0.000 0.297 186 G HA3 0.315 4.284 3.960 0.015 0.000 0.297 186 G C 0.726 175.621 174.900 -0.008 0.000 1.310 186 G CA -0.555 44.539 45.100 -0.010 0.000 1.027 186 G HN 0.601 nan 8.290 nan 0.000 0.505 187 R N 0.154 120.649 120.500 -0.007 0.000 2.159 187 R HA -0.135 4.214 4.340 0.015 0.000 0.237 187 R C 2.365 178.665 176.300 0.001 0.000 1.131 187 R CA 1.410 57.507 56.100 -0.005 0.000 0.982 187 R CB -0.152 30.146 30.300 -0.003 0.000 0.868 187 R HN 0.702 nan 8.270 nan 0.000 0.453 188 N N 1.150 119.854 118.700 0.005 0.000 2.223 188 N HA -0.184 4.565 4.740 0.015 0.000 0.185 188 N C 1.502 177.018 175.510 0.011 0.000 1.016 188 N CA 1.408 54.464 53.050 0.011 0.000 0.863 188 N CB -0.186 38.311 38.487 0.017 0.000 0.983 188 N HN 0.300 nan 8.380 nan 0.000 0.429 189 L N -0.210 121.017 121.223 0.007 0.000 2.515 189 L HA 0.230 4.579 4.340 0.015 0.000 0.223 189 L C 2.329 179.196 176.870 -0.004 0.000 1.079 189 L CA 0.002 54.846 54.840 0.006 0.000 0.857 189 L CB -0.085 41.979 42.059 0.008 0.000 1.050 189 L HN -0.006 nan 8.230 nan 0.000 0.476 190 L N 0.163 121.379 121.223 -0.011 0.000 2.141 190 L HA -0.153 4.197 4.340 0.015 0.000 0.209 190 L C 2.785 179.643 176.870 -0.020 0.000 1.094 190 L CA 1.817 56.643 54.840 -0.023 0.000 0.763 190 L CB -0.872 41.173 42.059 -0.023 0.000 0.908 190 L HN 0.417 nan 8.230 nan 0.000 0.437 191 T N -3.613 110.936 114.554 -0.008 0.000 2.867 191 T HA -0.203 4.157 4.350 0.015 0.000 0.268 191 T C 1.769 176.470 174.700 0.002 0.000 1.057 191 T CA 0.835 62.933 62.100 -0.003 0.000 1.136 191 T CB -0.232 68.637 68.868 0.003 0.000 0.874 191 T HN 0.353 nan 8.240 nan 0.000 0.466 192 Q N 0.867 120.671 119.800 0.007 0.000 2.224 192 Q HA 0.081 4.430 4.340 0.015 0.000 0.203 192 Q C 2.257 178.272 176.000 0.025 0.000 0.970 192 Q CA 1.293 57.107 55.803 0.018 0.000 0.865 192 Q CB -0.387 28.365 28.738 0.023 0.000 0.922 192 Q HN 0.856 nan 8.270 nan 0.000 0.445 193 I N -4.270 116.300 120.570 0.001 0.000 3.875 193 I HA 0.365 4.544 4.170 0.015 0.000 0.329 193 I C 0.768 176.856 176.117 -0.049 0.000 1.295 193 I CA 0.417 61.705 61.300 -0.019 0.000 1.129 193 I CB 0.051 37.981 38.000 -0.116 0.000 1.008 193 I HN 0.101 nan 8.210 nan 0.000 0.413 194 G N 1.576 110.363 108.800 -0.021 0.000 2.198 194 G HA2 -0.298 3.671 3.960 0.015 0.000 0.257 194 G HA3 -0.298 3.671 3.960 0.015 0.000 0.257 194 G C 0.149 175.027 174.900 -0.037 0.000 1.042 194 G CA 0.115 45.205 45.100 -0.017 0.000 0.791 194 G HN 0.594 nan 8.290 nan 0.000 0.502 195 C N 1.494 120.765 119.300 -0.048 0.000 2.527 195 C HA 0.877 5.346 4.460 0.015 0.000 0.396 195 C C 1.095 176.071 174.990 -0.023 0.000 1.289 195 C CA 0.829 59.819 59.018 -0.047 0.000 2.047 195 C CB 0.064 27.770 27.740 -0.056 0.000 2.568 195 C HN 1.203 nan 8.230 nan 0.000 0.573 196 T N 4.186 118.731 114.554 -0.016 0.000 2.864 196 T HA 0.582 4.941 4.350 0.015 0.000 0.299 196 T C -0.985 173.722 174.700 0.011 0.000 1.166 196 T CA -0.797 61.301 62.100 -0.002 0.000 1.007 196 T CB 0.846 69.712 68.868 -0.004 0.000 1.219 196 T HN 0.607 nan 8.240 nan 0.000 0.506 197 L N 1.855 123.098 121.223 0.033 0.000 2.325 197 L HA 0.601 4.950 4.340 0.015 0.000 0.279 197 L C 0.005 176.932 176.870 0.094 0.000 1.054 197 L CA -0.892 53.992 54.840 0.074 0.000 0.804 197 L CB 1.107 43.231 42.059 0.108 0.000 1.200 197 L HN 0.692 nan 8.230 nan 0.000 0.436 198 N N 3.281 122.060 118.700 0.131 0.000 2.287 198 N HA 0.635 5.384 4.740 0.015 0.000 0.289 198 N C -1.307 174.331 175.510 0.214 0.000 1.066 198 N CA -0.316 52.781 53.050 0.079 0.000 0.841 198 N CB 2.892 41.391 38.487 0.021 0.000 1.599 198 N HN 0.418 nan 8.380 nan 0.000 0.476 199 F N 0.000 119.941 119.950 -0.015 0.000 2.286 199 F HA 0.000 4.536 4.527 0.015 0.000 0.279 199 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 199 F CB 0.000 38.985 39.000 -0.024 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574