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 1twc_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVD 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.355 176.600 -0.408 0.000 0.988 72 K CA 0.000 56.208 56.287 -0.131 0.000 0.838 72 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 73 A N 1.375 123.566 122.820 -1.048 0.000 2.596 73 A HA -0.169 4.151 4.320 0.000 0.000 0.587 73 A C -0.259 177.017 177.584 -0.513 0.000 1.658 73 A CA 0.579 51.932 52.037 -1.140 0.000 1.880 73 A CB -0.699 17.916 19.000 -0.641 0.000 2.368 73 A HN 0.468 nan 8.150 nan 0.000 0.550 74 I N 4.421 124.768 120.570 -0.371 0.000 2.478 74 I HA 0.373 4.543 4.170 0.000 0.000 0.287 74 I C -1.865 174.173 176.117 -0.131 0.000 1.042 74 I CA -2.003 59.178 61.300 -0.199 0.000 1.067 74 I CB 2.216 40.140 38.000 -0.126 0.000 1.233 74 I HN 0.660 nan 8.210 nan 0.000 0.431 75 P HA -0.033 nan 4.420 nan 0.000 0.266 75 P C 0.447 177.682 177.300 -0.107 0.000 1.195 75 P CA -0.149 62.896 63.100 -0.091 0.000 0.768 75 P CB 0.968 32.623 31.700 -0.074 0.000 0.838 76 K N 1.250 121.574 120.400 -0.126 0.000 2.207 76 K HA -0.236 4.084 4.320 0.000 0.000 0.208 76 K C 0.469 176.962 176.600 -0.179 0.000 1.046 76 K CA 1.656 57.831 56.287 -0.186 0.000 0.929 76 K CB -0.076 32.313 32.500 -0.184 0.000 0.720 76 K HN 0.451 nan 8.250 nan 0.000 0.463 77 D N -0.826 119.503 120.400 -0.118 0.000 2.466 77 D HA 0.117 4.757 4.640 0.000 0.000 0.262 77 D C 0.027 176.289 176.300 -0.063 0.000 1.177 77 D CA -0.008 53.938 54.000 -0.089 0.000 1.035 77 D CB 0.969 41.730 40.800 -0.064 0.000 1.105 77 D HN 0.187 nan 8.370 nan 0.000 0.551 78 Q N -1.418 118.361 119.800 -0.036 0.000 2.284 78 Q HA -0.275 4.065 4.340 0.000 0.000 0.205 78 Q C -0.367 175.637 176.000 0.007 0.000 0.682 78 Q CA 1.003 56.797 55.803 -0.015 0.000 1.401 78 Q CB -0.727 27.996 28.738 -0.026 0.000 1.643 78 Q HN 0.321 nan 8.270 nan 0.000 0.717 79 R N -0.622 119.883 120.500 0.007 0.000 2.442 79 R HA 0.319 4.659 4.340 0.000 0.000 0.291 79 R C 0.852 177.258 176.300 0.177 0.000 1.069 79 R CA 0.797 56.949 56.100 0.087 0.000 1.022 79 R CB 0.557 30.871 30.300 0.022 0.000 0.976 79 R HN 0.290 nan 8.270 nan 0.000 0.443 80 A N 2.348 125.283 122.820 0.192 0.000 2.358 80 A HA 0.126 4.446 4.320 0.000 0.000 0.223 80 A C 0.663 178.343 177.584 0.161 0.000 1.218 80 A CA 0.018 52.148 52.037 0.154 0.000 0.942 80 A CB 0.476 19.530 19.000 0.091 0.000 1.005 80 A HN 0.638 nan 8.150 nan 0.000 0.514 81 T N 2.017 116.686 114.554 0.192 0.000 2.748 81 T HA 0.330 4.680 4.350 0.000 0.000 0.304 81 T C 0.624 175.291 174.700 -0.054 0.000 1.041 81 T CA 0.641 62.784 62.100 0.073 0.000 1.033 81 T CB 0.336 69.277 68.868 0.122 0.000 0.995 81 T HN 0.487 nan 8.240 nan 0.000 0.536 82 T N 2.817 117.273 114.554 -0.164 0.000 2.930 82 T HA 0.155 4.505 4.350 0.000 0.000 0.306 82 T C -1.485 172.936 174.700 -0.465 0.000 1.045 82 T CA -1.215 60.791 62.100 -0.158 0.000 1.134 82 T CB 0.507 69.322 68.868 -0.088 0.000 0.961 82 T HN 0.417 nan 8.240 nan 0.000 0.545 83 P HA 0.001 nan 4.420 nan 0.000 0.231 83 P C -0.146 176.952 177.300 -0.336 0.000 1.168 83 P CA 0.341 63.220 63.100 -0.369 0.000 0.779 83 P CB 0.007 31.726 31.700 0.033 0.000 0.844 84 Y N 0.539 120.722 120.300 -0.196 0.000 2.544 84 Y HA 0.103 4.653 4.550 -0.000 0.000 0.330 84 Y C 1.689 177.479 175.900 -0.183 0.000 1.136 84 Y CA -0.283 57.730 58.100 -0.145 0.000 1.417 84 Y CB -0.218 38.182 38.460 -0.100 0.000 1.229 84 Y HN -0.116 nan 8.280 nan 0.000 0.532 85 M N 3.960 123.551 119.600 -0.015 0.000 2.261 85 M HA -0.027 4.453 4.480 0.000 0.000 0.350 85 M C 0.462 176.752 176.300 -0.017 0.000 1.343 85 M CA 0.328 55.609 55.300 -0.031 0.000 1.003 85 M CB 0.315 32.908 32.600 -0.012 0.000 1.848 85 M HN 0.867 nan 8.290 nan 0.000 0.456 86 T N 1.710 116.240 114.554 -0.039 0.000 2.882 86 T HA 0.284 4.634 4.350 0.000 0.000 0.287 86 T C 0.975 175.607 174.700 -0.113 0.000 1.014 86 T CA -0.584 61.481 62.100 -0.058 0.000 1.049 86 T CB 0.991 69.859 68.868 0.000 0.000 1.001 86 T HN 0.824 nan 8.240 nan 0.000 0.525 87 K N 0.489 120.733 120.400 -0.261 0.000 2.152 87 K HA -0.172 4.148 4.320 0.000 0.000 0.206 87 K C 1.496 177.900 176.600 -0.326 0.000 1.048 87 K CA 1.584 57.669 56.287 -0.337 0.000 0.933 87 K CB -0.644 31.590 32.500 -0.443 0.000 0.721 87 K HN 0.741 nan 8.250 nan 0.000 0.447 88 Y N 1.675 121.971 120.300 -0.006 0.000 2.286 88 Y HA -0.002 4.548 4.550 0.000 0.000 0.293 88 Y C 2.239 178.140 175.900 0.002 0.000 1.124 88 Y CA 0.847 58.946 58.100 -0.001 0.000 1.178 88 Y CB 0.022 38.482 38.460 -0.000 0.000 1.010 88 Y HN 0.108 nan 8.280 nan 0.000 0.536 89 E N 0.364 120.626 120.200 0.104 0.000 2.051 89 E HA -0.239 4.111 4.350 0.000 0.000 0.192 89 E C 2.225 178.846 176.600 0.035 0.000 0.991 89 E CA 0.998 57.435 56.400 0.062 0.000 0.799 89 E CB -0.161 29.557 29.700 0.030 0.000 0.748 89 E HN 0.289 nan 8.360 nan 0.000 0.449 90 R N 0.571 121.075 120.500 0.007 0.000 2.113 90 R HA -0.223 4.117 4.340 0.000 0.000 0.244 90 R C 2.206 178.513 176.300 0.011 0.000 1.142 90 R CA 1.629 57.730 56.100 0.000 0.000 0.953 90 R CB -0.262 30.025 30.300 -0.021 0.000 0.860 90 R HN 0.174 nan 8.270 nan 0.000 0.438 91 A N 0.399 123.226 122.820 0.012 0.000 1.969 91 A HA -0.162 4.158 4.320 0.000 0.000 0.218 91 A C 2.148 179.756 177.584 0.041 0.000 1.169 91 A CA 1.482 53.535 52.037 0.027 0.000 0.635 91 A CB -0.402 18.620 19.000 0.037 0.000 0.810 91 A HN 0.399 nan 8.150 nan 0.000 0.445 92 R N -0.479 120.053 120.500 0.053 0.000 2.100 92 R HA 0.127 4.467 4.340 0.000 0.000 0.220 92 R C 1.790 178.116 176.300 0.043 0.000 1.091 92 R CA 0.916 57.047 56.100 0.052 0.000 0.986 92 R CB -0.387 29.950 30.300 0.062 0.000 0.888 92 R HN 0.489 nan 8.270 nan 0.000 0.444 93 I N 0.838 121.432 120.570 0.040 0.000 2.052 93 I HA -0.360 3.810 4.170 0.000 0.000 0.235 93 I C 2.077 178.217 176.117 0.038 0.000 1.046 93 I CA 1.550 62.873 61.300 0.038 0.000 1.308 93 I CB -0.376 37.645 38.000 0.034 0.000 1.031 93 I HN 0.205 nan 8.210 nan 0.000 0.395 94 L N 0.302 121.545 121.223 0.034 0.000 2.151 94 L HA -0.251 4.089 4.340 0.000 0.000 0.215 94 L C 2.423 179.312 176.870 0.031 0.000 1.084 94 L CA 1.717 56.577 54.840 0.032 0.000 0.764 94 L CB -1.149 40.925 42.059 0.024 0.000 0.891 94 L HN 0.464 nan 8.230 nan 0.000 0.435 95 G N -1.979 106.839 108.800 0.031 0.000 2.492 95 G HA2 -0.116 3.844 3.960 0.000 0.000 0.214 95 G HA3 -0.116 3.844 3.960 0.000 0.000 0.214 95 G C 1.541 176.458 174.900 0.030 0.000 1.147 95 G CA 0.676 45.794 45.100 0.029 0.000 0.809 95 G HN 0.202 nan 8.290 nan 0.000 0.533 96 T N 0.632 115.206 114.554 0.034 0.000 2.746 96 T HA -0.083 4.267 4.350 0.000 0.000 0.267 96 T C 2.521 177.244 174.700 0.040 0.000 1.039 96 T CA 1.303 63.424 62.100 0.035 0.000 1.142 96 T CB -0.058 68.834 68.868 0.039 0.000 0.866 96 T HN 0.116 nan 8.240 nan 0.000 0.444 97 R N 1.402 121.932 120.500 0.049 0.000 2.075 97 R HA 0.211 4.551 4.340 0.000 0.000 0.232 97 R C 2.418 178.743 176.300 0.041 0.000 1.126 97 R CA 1.454 57.590 56.100 0.060 0.000 0.963 97 R CB -1.107 29.239 30.300 0.076 0.000 0.858 97 R HN 0.360 nan 8.270 nan 0.000 0.435 98 A N 0.556 123.395 122.820 0.033 0.000 1.978 98 A HA -0.146 4.174 4.320 0.000 0.000 0.220 98 A C 2.008 179.601 177.584 0.014 0.000 1.170 98 A CA 1.470 53.519 52.037 0.020 0.000 0.636 98 A CB -0.680 18.331 19.000 0.019 0.000 0.810 98 A HN 0.334 nan 8.150 nan 0.000 0.448 99 L N -0.096 121.137 121.223 0.016 0.000 2.042 99 L HA -0.230 4.110 4.340 0.000 0.000 0.210 99 L C 2.385 179.259 176.870 0.007 0.000 1.076 99 L CA 2.455 57.302 54.840 0.012 0.000 0.749 99 L CB -0.763 41.305 42.059 0.015 0.000 0.893 99 L HN 0.537 nan 8.230 nan 0.000 0.432 100 Q N -0.600 119.207 119.800 0.012 0.000 2.020 100 Q HA -0.114 4.226 4.340 0.000 0.000 0.198 100 Q C 2.293 178.283 176.000 -0.017 0.000 0.974 100 Q CA 1.821 57.625 55.803 0.003 0.000 0.829 100 Q CB -0.240 28.508 28.738 0.017 0.000 0.894 100 Q HN 0.551 nan 8.270 nan 0.000 0.433 101 I N 1.475 122.033 120.570 -0.020 0.000 2.229 101 I HA -0.371 3.799 4.170 0.000 0.000 0.250 101 I C 2.634 178.735 176.117 -0.027 0.000 1.096 101 I CA 1.555 62.833 61.300 -0.036 0.000 1.358 101 I CB -0.630 37.354 38.000 -0.025 0.000 1.047 101 I HN 0.261 nan 8.210 nan 0.000 0.422 102 S N 0.693 116.384 115.700 -0.014 0.000 2.402 102 S HA -0.093 4.377 4.470 0.000 0.000 0.229 102 S C 1.585 176.177 174.600 -0.013 0.000 1.021 102 S CA 0.759 58.952 58.200 -0.011 0.000 0.974 102 S CB -0.360 62.838 63.200 -0.004 0.000 0.800 102 S HN 0.440 nan 8.310 nan 0.000 0.484 103 M N 2.193 121.785 119.600 -0.014 0.000 3.057 103 M HA 0.315 4.795 4.480 0.000 0.000 0.246 103 M C -0.369 175.917 176.300 -0.024 0.000 1.289 103 M CA -0.225 55.065 55.300 -0.015 0.000 1.161 103 M CB -0.402 32.192 32.600 -0.010 0.000 1.302 103 M HN 0.187 nan 8.290 nan 0.000 0.483 104 N N 0.105 118.786 118.700 -0.031 0.000 2.735 104 N HA -0.147 4.593 4.740 0.000 0.000 0.248 104 N C -0.334 175.141 175.510 -0.058 0.000 1.083 104 N CA 0.857 53.883 53.050 -0.041 0.000 0.703 104 N CB -1.052 37.416 38.487 -0.031 0.000 1.005 104 N HN 0.585 nan 8.380 nan 0.000 0.550 105 A N 0.398 123.175 122.820 -0.072 0.000 2.293 105 A HA 0.656 4.976 4.320 0.000 0.000 0.302 105 A C -1.839 175.644 177.584 -0.168 0.000 1.119 105 A CA -1.065 50.913 52.037 -0.099 0.000 0.823 105 A CB 0.557 19.506 19.000 -0.085 0.000 1.097 105 A HN -0.021 nan 8.150 nan 0.000 0.491 106 P HA 0.327 nan 4.420 nan 0.000 0.271 106 P C -0.670 176.291 177.300 -0.566 0.000 1.218 106 P CA -0.058 62.859 63.100 -0.305 0.000 0.780 106 P CB 0.682 32.205 31.700 -0.295 0.000 0.901 107 V N 2.688 122.305 119.914 -0.495 0.000 2.769 107 V HA 0.306 4.426 4.120 0.000 0.000 0.312 107 V C 0.544 176.375 176.094 -0.437 0.000 1.058 107 V CA -0.209 61.783 62.300 -0.512 0.000 0.952 107 V CB 1.265 32.966 31.823 -0.203 0.000 1.019 107 V HN 0.408 nan 8.190 nan 0.000 0.445 108 F N 1.848 121.800 119.950 0.003 0.000 2.639 108 F HA 0.465 4.993 4.527 0.000 0.000 0.302 108 F C 0.237 176.039 175.800 0.003 0.000 1.097 108 F CA 0.001 58.003 58.000 0.003 0.000 1.294 108 F CB 0.639 39.641 39.000 0.004 0.000 1.027 108 F HN 0.194 nan 8.300 nan 0.000 0.550 109 V N -0.650 119.358 119.914 0.157 0.000 3.141 109 V HA 0.224 4.344 4.120 0.000 0.000 0.312 109 V C -0.782 175.347 176.094 0.058 0.000 1.157 109 V CA -1.048 61.320 62.300 0.112 0.000 1.041 109 V CB 2.567 34.455 31.823 0.108 0.000 1.071 109 V HN -0.143 nan 8.190 nan 0.000 0.441 110 D N 2.032 122.458 120.400 0.044 0.000 2.339 110 D HA 0.148 4.788 4.640 0.000 0.000 0.256 110 D C -0.478 175.834 176.300 0.019 0.000 1.214 110 D CA -0.322 53.694 54.000 0.026 0.000 0.877 110 D CB 1.258 42.072 40.800 0.023 0.000 1.111 110 D HN 0.129 nan 8.370 nan 0.000 0.478 111 L N 4.706 125.936 121.223 0.011 0.000 2.400 111 L HA 0.000 4.340 4.340 0.000 0.000 0.262 111 L C 0.946 177.820 176.870 0.006 0.000 1.309 111 L CA 0.394 55.238 54.840 0.006 0.000 1.186 111 L CB -0.779 41.279 42.059 -0.001 0.000 1.375 111 L HN 0.301 nan 8.230 nan 0.000 0.433 112 E N 1.758 121.963 120.200 0.009 0.000 2.676 112 E HA 0.283 4.633 4.350 0.000 0.000 0.318 112 E C 1.322 177.925 176.600 0.005 0.000 1.514 112 E CA 0.486 56.891 56.400 0.007 0.000 1.667 112 E CB -0.132 29.573 29.700 0.009 0.000 1.336 112 E HN 0.794 nan 8.360 nan 0.000 0.492 113 G N 0.969 109.771 108.800 0.003 0.000 2.284 113 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 113 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 113 G C 0.261 175.161 174.900 0.001 0.000 1.009 113 G CA -0.575 44.526 45.100 0.002 0.000 0.625 113 G HN 0.329 nan 8.290 nan 0.000 0.501 114 E N 1.129 121.331 120.200 0.003 0.000 2.415 114 E HA 0.357 4.707 4.350 0.000 0.000 0.262 114 E C 1.503 178.103 176.600 -0.001 0.000 1.038 114 E CA 0.990 57.392 56.400 0.003 0.000 0.921 114 E CB 1.185 30.888 29.700 0.006 0.000 0.950 114 E HN 0.612 nan 8.360 nan 0.000 0.438 115 T N -1.742 112.811 114.554 -0.001 0.000 2.959 115 T HA 0.030 4.380 4.350 0.000 0.000 0.254 115 T C 0.297 174.995 174.700 -0.004 0.000 1.003 115 T CA -0.286 61.811 62.100 -0.004 0.000 0.950 115 T CB 0.213 69.079 68.868 -0.004 0.000 1.090 115 T HN 0.262 nan 8.240 nan 0.000 0.503 116 D N 2.363 122.762 120.400 -0.001 0.000 2.313 116 D HA 0.383 5.023 4.640 0.000 0.000 0.239 116 D C -1.695 174.606 176.300 0.002 0.000 1.142 116 D CA -2.325 51.676 54.000 0.001 0.000 0.847 116 D CB 1.824 42.625 40.800 0.003 0.000 1.082 116 D HN -0.100 nan 8.370 nan 0.000 0.480 117 P HA -0.175 nan 4.420 nan 0.000 0.216 117 P C 1.375 178.680 177.300 0.010 0.000 1.153 117 P CA 0.490 63.591 63.100 0.003 0.000 0.858 117 P CB 0.136 31.836 31.700 0.001 0.000 0.789 118 L N -0.276 120.953 121.223 0.010 0.000 2.017 118 L HA -0.124 4.216 4.340 0.000 0.000 0.208 118 L C 2.299 179.178 176.870 0.015 0.000 1.073 118 L CA 1.873 56.721 54.840 0.014 0.000 0.745 118 L CB -1.035 41.031 42.059 0.012 0.000 0.894 118 L HN -0.213 nan 8.230 nan 0.000 0.432 119 R N -0.727 119.780 120.500 0.012 0.000 2.127 119 R HA -0.163 4.177 4.340 0.000 0.000 0.238 119 R C 2.107 178.417 176.300 0.017 0.000 1.134 119 R CA 1.455 57.563 56.100 0.013 0.000 0.975 119 R CB -0.236 30.070 30.300 0.009 0.000 0.865 119 R HN 0.384 nan 8.270 nan 0.000 0.447 120 I N 0.252 120.832 120.570 0.016 0.000 2.202 120 I HA -0.199 3.971 4.170 0.000 0.000 0.242 120 I C 2.469 178.607 176.117 0.035 0.000 1.091 120 I CA 1.353 62.665 61.300 0.021 0.000 1.368 120 I CB -1.508 36.498 38.000 0.010 0.000 1.058 120 I HN 0.141 nan 8.210 nan 0.000 0.410 121 A N 0.281 123.122 122.820 0.035 0.000 1.940 121 A HA -0.209 4.111 4.320 0.000 0.000 0.219 121 A C 2.391 180.003 177.584 0.046 0.000 1.176 121 A CA 1.705 53.771 52.037 0.049 0.000 0.631 121 A CB -0.534 18.491 19.000 0.043 0.000 0.814 121 A HN 0.376 nan 8.150 nan 0.000 0.446 122 M N -1.392 118.228 119.600 0.033 0.000 2.288 122 M HA -0.072 4.408 4.480 0.000 0.000 0.266 122 M C 2.239 178.556 176.300 0.029 0.000 1.072 122 M CA 1.604 56.921 55.300 0.027 0.000 1.132 122 M CB -0.170 32.441 32.600 0.019 0.000 1.386 122 M HN 0.469 nan 8.290 nan 0.000 0.432 123 K N 0.870 121.289 120.400 0.031 0.000 2.026 123 K HA -0.187 4.133 4.320 0.000 0.000 0.208 123 K C 1.613 178.240 176.600 0.045 0.000 1.048 123 K CA 1.549 57.855 56.287 0.033 0.000 0.929 123 K CB -0.006 32.514 32.500 0.033 0.000 0.713 123 K HN 0.285 nan 8.250 nan 0.000 0.439 124 E N 0.225 120.464 120.200 0.065 0.000 2.187 124 E HA -0.240 4.110 4.350 0.000 0.000 0.199 124 E C 1.862 178.493 176.600 0.052 0.000 1.004 124 E CA 1.362 57.813 56.400 0.085 0.000 0.813 124 E CB -0.064 29.719 29.700 0.139 0.000 0.736 124 E HN 0.250 nan 8.360 nan 0.000 0.468 125 L N -0.357 120.890 121.223 0.039 0.000 2.202 125 L HA 0.140 4.480 4.340 0.000 0.000 0.205 125 L C 2.016 178.896 176.870 0.017 0.000 1.083 125 L CA 1.506 56.361 54.840 0.024 0.000 0.790 125 L CB -0.201 41.872 42.059 0.024 0.000 0.942 125 L HN -0.029 nan 8.230 nan 0.000 0.452 126 A N -0.498 122.334 122.820 0.020 0.000 1.929 126 A HA -0.122 4.198 4.320 0.000 0.000 0.216 126 A C 2.021 179.613 177.584 0.012 0.000 1.176 126 A CA 1.460 53.506 52.037 0.015 0.000 0.628 126 A CB -0.520 18.490 19.000 0.016 0.000 0.816 126 A HN 0.588 nan 8.150 nan 0.000 0.444 127 E N -0.517 119.693 120.200 0.017 0.000 2.502 127 E HA -0.003 4.347 4.350 0.000 0.000 0.194 127 E C -0.190 176.410 176.600 -0.000 0.000 1.062 127 E CA -0.095 56.312 56.400 0.012 0.000 0.867 127 E CB 0.124 29.837 29.700 0.023 0.000 0.888 127 E HN 0.186 nan 8.360 nan 0.000 0.510 128 K N 0.550 120.948 120.400 -0.004 0.000 3.160 128 K HA -0.171 4.149 4.320 0.000 0.000 0.280 128 K C -0.211 176.360 176.600 -0.049 0.000 1.154 128 K CA 0.686 56.961 56.287 -0.020 0.000 0.822 128 K CB -1.248 31.241 32.500 -0.020 0.000 1.239 128 K HN 0.167 nan 8.250 nan 0.000 0.489 129 K N 0.119 120.489 120.400 -0.049 0.000 2.577 129 K HA 0.261 4.581 4.320 0.000 0.000 0.210 129 K C 0.602 177.061 176.600 -0.236 0.000 1.048 129 K CA -0.104 56.104 56.287 -0.131 0.000 1.188 129 K CB 0.266 32.727 32.500 -0.066 0.000 0.910 129 K HN 0.221 nan 8.250 nan 0.000 0.483 130 I N 3.914 124.404 120.570 -0.134 0.000 2.307 130 I HA 0.111 4.281 4.170 0.000 0.000 0.289 130 I C -2.016 174.018 176.117 -0.138 0.000 1.021 130 I CA -2.052 59.180 61.300 -0.113 0.000 1.224 130 I CB 1.414 39.412 38.000 -0.004 0.000 1.376 130 I HN -0.160 nan 8.210 nan 0.000 0.470 131 P HA 0.337 nan 4.420 nan 0.000 0.225 131 P C -0.867 176.395 177.300 -0.064 0.000 1.830 131 P CA 0.057 63.062 63.100 -0.158 0.000 1.051 131 P CB 0.021 31.585 31.700 -0.227 0.000 1.929 132 L N 0.735 121.939 121.223 -0.031 0.000 2.350 132 L HA 0.634 4.974 4.340 0.000 0.000 0.260 132 L C -0.220 176.655 176.870 0.009 0.000 1.015 132 L CA -1.385 53.454 54.840 -0.001 0.000 0.821 132 L CB 2.514 44.584 42.059 0.018 0.000 1.370 132 L HN -0.200 nan 8.230 nan 0.000 0.416 133 V N 2.055 121.977 119.914 0.014 0.000 2.555 133 V HA 0.443 4.563 4.120 0.000 0.000 0.302 133 V C -0.197 175.917 176.094 0.033 0.000 1.038 133 V CA -0.424 61.894 62.300 0.029 0.000 0.887 133 V CB 2.221 34.049 31.823 0.009 0.000 0.991 133 V HN 0.461 nan 8.190 nan 0.000 0.434 134 I N 4.690 125.304 120.570 0.072 0.000 2.304 134 I HA 0.421 4.591 4.170 0.000 0.000 0.291 134 I C 0.434 176.585 176.117 0.056 0.000 1.018 134 I CA -0.299 61.038 61.300 0.062 0.000 1.260 134 I CB 0.965 39.010 38.000 0.074 0.000 1.390 134 I HN 0.559 nan 8.210 nan 0.000 0.475 135 R N 7.331 127.805 120.500 -0.042 0.000 2.205 135 R HA 0.323 4.663 4.340 0.000 0.000 0.342 135 R C -0.540 175.643 176.300 -0.196 0.000 1.058 135 R CA -0.519 55.472 56.100 -0.182 0.000 0.904 135 R CB 0.444 30.493 30.300 -0.417 0.000 1.089 135 R HN 0.527 nan 8.270 nan 0.000 0.471 136 R N 4.516 124.981 120.500 -0.058 0.000 2.205 136 R HA 0.124 4.464 4.340 0.000 0.000 0.342 136 R C -0.876 175.432 176.300 0.013 0.000 1.058 136 R CA -0.366 55.750 56.100 0.025 0.000 0.904 136 R CB 0.587 30.941 30.300 0.091 0.000 1.089 136 R HN 0.498 nan 8.270 nan 0.000 0.471 137 Y N 2.647 123.023 120.300 0.127 0.000 2.319 137 Y HA 0.172 4.722 4.550 0.000 0.000 0.328 137 Y C 0.883 176.852 175.900 0.116 0.000 1.133 137 Y CA -0.392 57.802 58.100 0.157 0.000 1.265 137 Y CB 0.641 39.171 38.460 0.116 0.000 1.218 137 Y HN 0.285 nan 8.280 nan 0.000 0.508 138 L N 5.019 126.407 121.223 0.276 0.000 2.421 138 L HA 0.257 4.597 4.340 0.000 0.000 0.263 138 L C -1.304 175.654 176.870 0.146 0.000 1.122 138 L CA -1.840 53.100 54.840 0.166 0.000 0.804 138 L CB 0.846 42.979 42.059 0.123 0.000 1.150 138 L HN 0.467 nan 8.230 nan 0.000 0.457 139 P HA -0.194 nan 4.420 nan 0.000 0.216 139 P C 0.521 177.856 177.300 0.059 0.000 1.150 139 P CA 1.153 64.291 63.100 0.064 0.000 0.843 139 P CB -0.052 31.676 31.700 0.045 0.000 0.787 140 D N -1.846 118.591 120.400 0.062 0.000 2.338 140 D HA 0.070 4.710 4.640 0.000 0.000 0.239 140 D C 1.439 177.779 176.300 0.067 0.000 1.095 140 D CA 0.607 54.638 54.000 0.052 0.000 0.888 140 D CB -0.910 39.913 40.800 0.040 0.000 0.899 140 D HN 0.279 nan 8.370 nan 0.000 0.525 141 G N 0.031 108.894 108.800 0.104 0.000 2.299 141 G HA2 -0.326 3.634 3.960 0.000 0.000 0.237 141 G HA3 -0.326 3.634 3.960 0.000 0.000 0.237 141 G C 0.537 175.581 174.900 0.239 0.000 1.027 141 G CA 0.486 45.679 45.100 0.155 0.000 0.619 141 G HN 0.924 nan 8.290 nan 0.000 0.513 142 S N 0.590 116.372 115.700 0.136 0.000 2.608 142 S HA 0.741 5.211 4.470 0.000 0.000 0.261 142 S C -0.055 174.631 174.600 0.142 0.000 1.314 142 S CA 0.598 58.818 58.200 0.032 0.000 0.992 142 S CB 1.091 64.262 63.200 -0.048 0.000 0.935 142 S HN 1.851 nan 8.310 nan 0.000 0.564 143 F N -2.005 117.956 119.950 0.018 0.000 2.686 143 F HA 0.780 5.307 4.527 0.000 0.000 0.311 143 F C -1.050 174.727 175.800 -0.037 0.000 1.128 143 F CA -1.089 56.871 58.000 -0.066 0.000 0.946 143 F CB 1.037 39.870 39.000 -0.278 0.000 1.336 143 F HN 0.617 nan 8.300 nan 0.000 0.457 144 E N 0.721 121.127 120.200 0.343 0.000 2.288 144 E HA 0.360 4.710 4.350 0.000 0.000 0.268 144 E C -1.772 175.019 176.600 0.317 0.000 0.885 144 E CA -1.048 55.521 56.400 0.281 0.000 0.767 144 E CB 2.473 32.390 29.700 0.362 0.000 1.220 144 E HN 0.501 nan 8.360 nan 0.000 0.427 145 D N 1.590 122.092 120.400 0.170 0.000 2.344 145 D HA 0.310 4.950 4.640 0.000 0.000 0.239 145 D C -1.233 175.052 176.300 -0.026 0.000 1.064 145 D CA -0.200 53.868 54.000 0.113 0.000 0.829 145 D CB 0.619 41.456 40.800 0.062 0.000 1.129 145 D HN 0.188 nan 8.370 nan 0.000 0.506 146 W N 1.465 122.763 121.300 -0.002 0.000 2.587 146 W HA 0.352 5.012 4.660 -0.000 0.000 0.324 146 W C 0.387 176.895 176.519 -0.018 0.000 1.040 146 W CA -0.795 56.545 57.345 -0.008 0.000 1.222 146 W CB 1.351 30.809 29.460 -0.004 0.000 1.381 146 W HN 0.194 nan 8.180 nan 0.000 0.483 147 S N 0.557 116.367 115.700 0.184 0.000 2.610 147 S HA 0.297 4.767 4.470 0.000 0.000 0.273 147 S C 0.616 175.283 174.600 0.112 0.000 1.274 147 S CA -0.783 57.474 58.200 0.094 0.000 1.023 147 S CB 1.462 64.674 63.200 0.021 0.000 0.962 147 S HN 0.358 nan 8.310 nan 0.000 0.523 148 V N 2.167 122.117 119.914 0.059 0.000 2.380 148 V HA -0.222 3.898 4.120 0.000 0.000 0.251 148 V C 2.578 178.690 176.094 0.030 0.000 1.063 148 V CA 2.412 64.737 62.300 0.041 0.000 1.055 148 V CB -1.382 30.452 31.823 0.019 0.000 0.657 148 V HN 0.951 nan 8.190 nan 0.000 0.455 149 E N -0.012 120.194 120.200 0.011 0.000 2.070 149 E HA -0.308 4.042 4.350 0.000 0.000 0.197 149 E C 2.274 178.884 176.600 0.016 0.000 1.004 149 E CA 1.755 58.153 56.400 -0.004 0.000 0.805 149 E CB -0.182 29.503 29.700 -0.026 0.000 0.744 149 E HN 0.747 nan 8.360 nan 0.000 0.451 150 E N 0.545 120.773 120.200 0.047 0.000 2.216 150 E HA -0.056 4.294 4.350 0.000 0.000 0.192 150 E C 0.172 176.838 176.600 0.110 0.000 0.988 150 E CA -0.065 56.379 56.400 0.074 0.000 0.834 150 E CB 0.163 29.928 29.700 0.109 0.000 0.772 150 E HN 0.118 nan 8.360 nan 0.000 0.479 151 L N 2.225 123.521 121.223 0.122 0.000 2.513 151 L HA 0.061 4.401 4.340 0.000 0.000 0.272 151 L C 0.163 177.009 176.870 -0.041 0.000 1.187 151 L CA -0.177 54.693 54.840 0.051 0.000 0.895 151 L CB 0.467 42.540 42.059 0.022 0.000 1.147 151 L HN 0.164 nan 8.230 nan 0.000 0.483 152 I N 3.822 124.297 120.570 -0.158 0.000 2.618 152 I HA -0.011 4.159 4.170 0.000 0.000 0.284 152 I C 0.024 176.105 176.117 -0.060 0.000 1.146 152 I CA 0.160 61.340 61.300 -0.200 0.000 1.425 152 I CB 0.856 38.498 38.000 -0.598 0.000 1.383 152 I HN 0.220 nan 8.210 nan 0.000 0.562 153 V N 6.329 126.241 119.914 -0.003 0.000 2.304 153 V HA 0.244 4.364 4.120 0.000 0.000 0.269 153 V C -0.034 176.101 176.094 0.069 0.000 1.036 153 V CA -0.334 61.988 62.300 0.036 0.000 0.840 153 V CB 0.773 32.606 31.823 0.017 0.000 1.036 153 V HN 0.645 nan 8.190 nan 0.000 0.466 154 D N 0.000 120.479 120.400 0.131 0.000 6.856 154 D HA 0.000 4.640 4.640 0.000 0.000 0.175 154 D CA 0.000 54.060 54.000 0.100 0.000 0.868 154 D CB 0.000 40.900 40.800 0.166 0.000 0.688 154 D HN 0.000 nan 8.370 nan 0.000 0.683