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 3kiq_1_s DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.000 4 S C 0.000 174.560 174.600 -0.067 0.000 0.000 4 S CA 0.000 58.163 58.200 -0.062 0.000 0.000 4 S CB 0.000 63.188 63.200 -0.019 0.000 0.000 5 L N 4.574 125.730 121.223 -0.111 0.000 2.559 5 L HA 0.198 4.538 4.340 0.000 0.000 0.274 5 L C 1.280 178.162 176.870 0.019 0.000 1.205 5 L CA 0.736 55.536 54.840 -0.066 0.000 0.907 5 L CB 0.403 42.416 42.059 -0.076 0.000 1.153 5 L HN 0.950 nan 8.230 nan 0.000 0.490 6 K N 3.285 123.694 120.400 0.016 0.000 2.370 6 K HA 0.090 4.410 4.320 0.000 0.000 0.194 6 K C 0.045 176.664 176.600 0.032 0.000 1.070 6 K CA 0.270 56.570 56.287 0.023 0.000 0.998 6 K CB 0.603 33.108 32.500 0.009 0.000 0.911 6 K HN 0.235 nan 8.250 nan 0.000 0.533 7 K N 0.939 121.361 120.400 0.037 0.000 2.687 7 K HA 0.526 4.846 4.320 0.000 0.000 0.197 7 K C -0.655 175.979 176.600 0.056 0.000 1.049 7 K CA 0.141 56.450 56.287 0.037 0.000 1.030 7 K CB 1.156 33.671 32.500 0.025 0.000 1.261 7 K HN 0.473 nan 8.250 nan 0.000 0.565 8 G N -1.195 107.649 108.800 0.073 0.000 2.339 8 G HA2 0.113 4.073 3.960 0.000 0.000 0.275 8 G HA3 0.113 4.073 3.960 0.000 0.000 0.275 8 G C -1.084 173.891 174.900 0.125 0.000 1.323 8 G CA -0.332 44.824 45.100 0.093 0.000 0.927 8 G HN 0.071 nan 8.290 nan 0.000 0.486 9 V N 0.474 120.464 119.914 0.127 0.000 3.699 9 V HA 0.195 4.315 4.120 0.000 0.000 0.323 9 V C 1.279 177.203 176.094 -0.283 0.000 1.574 9 V CA 0.981 63.272 62.300 -0.015 0.000 1.240 9 V CB -0.605 31.152 31.823 -0.110 0.000 1.014 9 V HN 1.971 nan 8.190 nan 0.000 0.469 10 F N -0.523 119.427 119.950 0.000 0.000 3.123 10 F HA -0.293 4.234 4.527 -0.000 0.000 0.277 10 F C 0.463 176.265 175.800 0.003 0.000 0.874 10 F CA 0.916 58.919 58.000 0.006 0.000 0.902 10 F CB -2.011 36.998 39.000 0.014 0.000 1.151 10 F HN 0.186 nan 8.300 nan 0.000 0.492 11 V N 3.538 123.258 119.914 -0.324 0.000 2.409 11 V HA 0.078 4.198 4.120 0.000 0.000 0.270 11 V C 0.592 176.601 176.094 -0.141 0.000 1.019 11 V CA -0.490 61.647 62.300 -0.273 0.000 1.066 11 V CB -0.414 31.229 31.823 -0.300 0.000 1.021 11 V HN 0.284 nan 8.190 nan 0.000 0.476 12 D N 6.046 126.386 120.400 -0.100 0.000 2.730 12 D HA -0.099 4.541 4.640 0.000 0.000 0.225 12 D C 1.166 177.337 176.300 -0.214 0.000 1.107 12 D CA 0.745 54.684 54.000 -0.102 0.000 0.837 12 D CB 0.642 41.382 40.800 -0.099 0.000 1.171 12 D HN 0.672 nan 8.370 nan 0.000 0.498 13 D N 2.112 122.468 120.400 -0.074 0.000 2.137 13 D HA -0.249 4.391 4.640 0.000 0.000 0.189 13 D C 1.813 178.056 176.300 -0.096 0.000 0.998 13 D CA 1.464 55.433 54.000 -0.052 0.000 0.839 13 D CB -0.508 40.310 40.800 0.031 0.000 0.962 13 D HN 0.718 nan 8.370 nan 0.000 0.446 14 H N 0.708 119.775 119.070 -0.005 0.000 2.520 14 H HA -0.115 4.441 4.556 0.000 0.000 0.295 14 H C 2.122 177.443 175.328 -0.011 0.000 1.096 14 H CA 0.559 56.603 56.048 -0.006 0.000 1.249 14 H CB -0.475 29.289 29.762 0.003 0.000 1.365 14 H HN 0.144 nan 8.280 nan 0.000 0.556 15 L N 0.633 121.548 121.223 -0.514 0.000 2.071 15 L HA -0.069 4.271 4.340 0.000 0.000 0.201 15 L C 2.424 179.189 176.870 -0.175 0.000 1.076 15 L CA 0.876 55.527 54.840 -0.315 0.000 0.755 15 L CB -0.764 41.077 42.059 -0.362 0.000 0.915 15 L HN 0.196 nan 8.230 nan 0.000 0.445 16 L N 0.437 121.559 121.223 -0.168 0.000 1.956 16 L HA -0.263 4.077 4.340 0.000 0.000 0.216 16 L C 2.622 179.436 176.870 -0.094 0.000 1.073 16 L CA 2.076 56.842 54.840 -0.123 0.000 0.762 16 L CB -1.262 40.734 42.059 -0.105 0.000 0.889 16 L HN 0.358 nan 8.230 nan 0.000 0.433 17 E N 0.112 120.270 120.200 -0.069 0.000 2.070 17 E HA -0.321 4.029 4.350 0.000 0.000 0.197 17 E C 1.985 178.559 176.600 -0.042 0.000 1.004 17 E CA 1.618 57.992 56.400 -0.042 0.000 0.805 17 E CB -0.031 29.660 29.700 -0.016 0.000 0.744 17 E HN 0.159 nan 8.360 nan 0.000 0.451 18 K N -0.198 120.181 120.400 -0.035 0.000 2.574 18 K HA -0.029 4.291 4.320 0.000 0.000 0.193 18 K C 1.215 177.771 176.600 -0.072 0.000 1.035 18 K CA 0.463 56.733 56.287 -0.029 0.000 0.982 18 K CB 0.298 32.805 32.500 0.011 0.000 0.795 18 K HN 0.069 nan 8.250 nan 0.000 0.491 19 V N -0.750 119.102 119.914 -0.103 0.000 3.219 19 V HA 0.029 4.149 4.120 0.000 0.000 0.240 19 V C 1.739 177.744 176.094 -0.148 0.000 1.222 19 V CA 0.242 62.444 62.300 -0.163 0.000 1.181 19 V CB -0.103 31.611 31.823 -0.181 0.000 0.941 19 V HN 0.112 nan 8.190 nan 0.000 0.471 20 L N 1.196 122.358 121.223 -0.102 0.000 1.989 20 L HA -0.205 4.135 4.340 0.000 0.000 0.211 20 L C 2.619 179.453 176.870 -0.060 0.000 1.071 20 L CA 2.483 57.277 54.840 -0.076 0.000 0.749 20 L CB -0.819 41.206 42.059 -0.057 0.000 0.890 20 L HN 0.558 nan 8.230 nan 0.000 0.431 21 E N -0.025 120.145 120.200 -0.050 0.000 2.409 21 E HA -0.180 4.170 4.350 0.000 0.000 0.198 21 E C 1.924 178.502 176.600 -0.037 0.000 1.024 21 E CA 0.713 57.093 56.400 -0.034 0.000 0.861 21 E CB -0.073 29.613 29.700 -0.025 0.000 0.788 21 E HN 0.399 nan 8.360 nan 0.000 0.521 22 L N 1.218 122.402 121.223 -0.065 0.000 2.446 22 L HA 0.076 4.416 4.340 0.000 0.000 0.219 22 L C 1.540 178.377 176.870 -0.056 0.000 1.116 22 L CA 0.672 55.469 54.840 -0.071 0.000 0.844 22 L CB -0.760 41.212 42.059 -0.144 0.000 0.970 22 L HN 0.224 nan 8.230 nan 0.000 0.457 23 N N 0.820 119.482 118.700 -0.063 0.000 2.446 23 N HA -0.009 4.731 4.740 0.000 0.000 0.179 23 N C 1.078 176.589 175.510 0.001 0.000 1.054 23 N CA 0.398 53.435 53.050 -0.022 0.000 0.905 23 N CB 0.350 38.813 38.487 -0.039 0.000 0.973 23 N HN 0.108 nan 8.380 nan 0.000 0.448 24 A N 1.564 124.379 122.820 -0.008 0.000 2.981 24 A HA 0.152 4.472 4.320 0.000 0.000 0.280 24 A C 0.354 177.943 177.584 0.009 0.000 1.797 24 A CA 0.090 52.126 52.037 -0.002 0.000 1.456 24 A CB -0.748 18.248 19.000 -0.007 0.000 1.057 24 A HN 0.276 nan 8.150 nan 0.000 0.602 25 K N 0.014 120.424 120.400 0.017 0.000 3.392 25 K HA -0.132 4.188 4.320 0.000 0.000 0.288 25 K C 0.637 177.262 176.600 0.041 0.000 1.373 25 K CA 0.313 56.614 56.287 0.023 0.000 0.873 25 K CB -2.113 30.397 32.500 0.016 0.000 1.547 25 K HN 1.819 nan 8.250 nan 0.000 0.491 26 G N 1.634 110.474 108.800 0.067 0.000 2.761 26 G HA2 -0.225 3.735 3.960 0.000 0.000 0.344 26 G HA3 -0.225 3.735 3.960 0.000 0.000 0.344 26 G C 0.243 175.209 174.900 0.110 0.000 0.127 26 G CA 1.324 46.508 45.100 0.139 0.000 1.225 26 G HN 0.458 nan 8.290 nan 0.000 0.515 27 E N 2.016 122.288 120.200 0.121 0.000 3.834 27 E HA 0.413 4.763 4.350 0.000 0.000 0.318 27 E C 1.401 178.062 176.600 0.101 0.000 0.680 27 E CA -0.714 55.735 56.400 0.080 0.000 1.860 27 E CB 0.219 29.950 29.700 0.052 0.000 2.061 27 E HN 0.360 nan 8.360 nan 0.000 0.447 28 K N 0.599 121.044 120.400 0.076 0.000 2.722 28 K HA 0.078 4.398 4.320 0.000 0.000 0.298 28 K C 0.285 176.957 176.600 0.120 0.000 1.093 28 K CA 0.535 56.865 56.287 0.071 0.000 0.935 28 K CB -0.018 32.512 32.500 0.049 0.000 1.038 28 K HN 0.341 nan 8.250 nan 0.000 0.465 29 R N -0.952 119.603 120.500 0.093 0.000 2.468 29 R HA 0.180 4.520 4.340 0.000 0.000 0.223 29 R C -0.139 176.195 176.300 0.056 0.000 0.603 29 R CA -0.079 56.087 56.100 0.110 0.000 0.835 29 R CB -1.663 28.752 30.300 0.191 0.000 1.391 29 R HN 0.353 nan 8.270 nan 0.000 0.540 30 L N 2.127 123.373 121.223 0.038 0.000 2.436 30 L HA 0.336 4.676 4.340 0.000 0.000 0.244 30 L C -0.138 176.733 176.870 0.002 0.000 1.396 30 L CA 0.046 54.900 54.840 0.023 0.000 1.217 30 L CB -0.099 41.977 42.059 0.027 0.000 1.420 30 L HN 0.448 nan 8.230 nan 0.000 0.434 31 I N 3.340 123.903 120.570 -0.012 0.000 2.224 31 I HA 0.129 4.299 4.170 0.000 0.000 0.293 31 I C 0.053 176.121 176.117 -0.082 0.000 1.155 31 I CA -0.553 60.726 61.300 -0.034 0.000 1.297 31 I CB -0.195 37.781 38.000 -0.040 0.000 1.487 31 I HN 0.398 nan 8.210 nan 0.000 0.564 32 K N 4.580 124.909 120.400 -0.118 0.000 2.382 32 K HA 0.243 4.563 4.320 0.000 0.000 0.275 32 K C 0.099 176.579 176.600 -0.200 0.000 1.009 32 K CA 0.139 56.227 56.287 -0.332 0.000 0.970 32 K CB 1.042 33.327 32.500 -0.357 0.000 0.934 32 K HN 0.560 nan 8.250 nan 0.000 0.479 33 T N 0.158 114.495 114.554 -0.362 0.000 2.792 33 T HA 0.381 4.731 4.350 0.000 0.000 0.303 33 T C -1.253 173.404 174.700 -0.073 0.000 1.310 33 T CA -0.767 61.332 62.100 -0.001 0.000 1.007 33 T CB 0.885 69.784 68.868 0.051 0.000 1.335 33 T HN 0.739 nan 8.240 nan 0.000 0.504 34 W N 2.181 123.544 121.300 0.105 0.000 1.832 34 W HA 0.275 4.935 4.660 0.000 0.000 0.297 34 W C 0.728 177.347 176.519 0.168 0.000 0.891 34 W CA -0.374 57.051 57.345 0.134 0.000 2.000 34 W CB 0.585 30.061 29.460 0.028 0.000 1.081 34 W HN 0.827 nan 8.180 nan 0.000 0.499 35 S N -0.247 115.643 115.700 0.317 0.000 2.383 35 S HA 0.125 4.595 4.470 0.000 0.000 0.227 35 S C 1.248 175.946 174.600 0.164 0.000 1.261 35 S CA -0.662 57.682 58.200 0.239 0.000 1.262 35 S CB -0.121 63.192 63.200 0.188 0.000 0.992 35 S HN 0.366 nan 8.310 nan 0.000 0.491 36 R N 1.537 122.142 120.500 0.174 0.000 2.303 36 R HA -0.120 4.220 4.340 0.000 0.000 0.225 36 R C 1.428 177.825 176.300 0.162 0.000 1.114 36 R CA 1.205 57.394 56.100 0.147 0.000 1.007 36 R CB -0.678 29.707 30.300 0.141 0.000 0.861 36 R HN 0.580 nan 8.270 nan 0.000 0.471 37 R N 1.223 121.833 120.500 0.182 0.000 2.323 37 R HA 0.069 4.409 4.340 0.000 0.000 0.198 37 R C 1.007 177.480 176.300 0.287 0.000 0.988 37 R CA 0.692 56.929 56.100 0.229 0.000 1.041 37 R CB -0.065 30.363 30.300 0.213 0.000 0.926 37 R HN 0.318 nan 8.270 nan 0.000 0.476 38 S N -0.519 115.257 115.700 0.127 0.000 2.397 38 S HA 0.410 4.880 4.470 0.000 0.000 0.261 38 S C 0.195 174.661 174.600 -0.223 0.000 1.187 38 S CA -0.400 57.748 58.200 -0.087 0.000 1.023 38 S CB 0.717 63.849 63.200 -0.112 0.000 1.103 38 S HN 0.078 nan 8.310 nan 0.000 0.474 39 T N 0.247 114.600 114.554 -0.334 0.000 2.894 39 T HA 0.471 4.821 4.350 0.000 0.000 0.309 39 T C -0.715 173.888 174.700 -0.162 0.000 1.208 39 T CA -0.617 61.325 62.100 -0.262 0.000 1.016 39 T CB 0.994 69.591 68.868 -0.452 0.000 1.192 39 T HN 0.542 nan 8.240 nan 0.000 0.491 40 I N 2.485 123.004 120.570 -0.084 0.000 2.421 40 I HA 0.157 4.327 4.170 0.000 0.000 0.291 40 I C 0.278 176.334 176.117 -0.102 0.000 1.089 40 I CA -0.474 60.773 61.300 -0.089 0.000 1.354 40 I CB 0.527 38.486 38.000 -0.068 0.000 1.413 40 I HN 0.282 nan 8.210 nan 0.000 0.513 41 V N 9.395 129.240 119.914 -0.116 0.000 2.529 41 V HA 0.045 4.165 4.120 0.000 0.000 0.292 41 V C -1.740 174.305 176.094 -0.081 0.000 1.028 41 V CA -1.121 61.116 62.300 -0.105 0.000 1.074 41 V CB 0.085 31.843 31.823 -0.108 0.000 0.958 41 V HN 0.598 nan 8.190 nan 0.000 0.481 42 P HA -0.039 nan 4.420 nan 0.000 0.269 42 P C 0.405 177.677 177.300 -0.047 0.000 1.205 42 P CA 0.163 63.233 63.100 -0.051 0.000 0.780 42 P CB 0.198 31.873 31.700 -0.041 0.000 0.858 43 E N 0.032 120.210 120.200 -0.037 0.000 2.287 43 E HA -0.253 4.097 4.350 0.000 0.000 0.229 43 E C -0.314 176.267 176.600 -0.031 0.000 1.194 43 E CA 0.159 56.542 56.400 -0.028 0.000 0.704 43 E CB -1.091 28.594 29.700 -0.025 0.000 1.216 43 E HN 0.234 nan 8.360 nan 0.000 0.381 44 M N 0.474 120.047 119.600 -0.045 0.000 2.279 44 M HA 0.166 4.646 4.480 0.000 0.000 0.299 44 M C 0.269 176.531 176.300 -0.063 0.000 0.970 44 M CA 0.552 55.821 55.300 -0.051 0.000 1.065 44 M CB 1.085 33.631 32.600 -0.090 0.000 1.669 44 M HN 0.296 nan 8.290 nan 0.000 0.582 45 V N 0.033 119.894 119.914 -0.088 0.000 3.103 45 V HA 0.251 4.371 4.120 0.000 0.000 0.292 45 V C 1.359 177.338 176.094 -0.192 0.000 1.269 45 V CA 0.579 62.791 62.300 -0.145 0.000 1.370 45 V CB -1.004 30.777 31.823 -0.070 0.000 0.945 45 V HN 0.886 nan 8.190 nan 0.000 0.521 46 G N 1.619 110.217 108.800 -0.336 0.000 2.196 46 G HA2 -0.275 3.685 3.960 0.000 0.000 0.268 46 G HA3 -0.275 3.685 3.960 0.000 0.000 0.268 46 G C 0.209 174.855 174.900 -0.422 0.000 0.975 46 G CA 0.790 45.709 45.100 -0.301 0.000 0.648 46 G HN 1.377 nan 8.290 nan 0.000 0.538 47 H N 1.571 120.452 119.070 -0.315 0.000 2.661 47 H HA 0.406 4.962 4.556 0.000 0.000 0.290 47 H C 0.579 175.761 175.328 -0.243 0.000 1.082 47 H CA 0.466 56.389 56.048 -0.209 0.000 1.234 47 H CB 0.545 30.218 29.762 -0.148 0.000 1.387 47 H HN 0.364 nan 8.280 nan 0.000 0.476 48 T N 2.906 117.435 114.554 -0.043 0.000 2.817 48 T HA 0.338 4.688 4.350 0.000 0.000 0.295 48 T C 0.822 175.521 174.700 -0.002 0.000 0.958 48 T CA -0.428 61.660 62.100 -0.019 0.000 1.157 48 T CB 0.087 69.005 68.868 0.083 0.000 0.898 48 T HN 0.318 nan 8.240 nan 0.000 0.536 49 I N 2.188 122.734 120.570 -0.040 0.000 2.525 49 I HA 0.569 4.739 4.170 0.000 0.000 0.301 49 I C 0.420 176.521 176.117 -0.027 0.000 0.992 49 I CA -1.454 59.821 61.300 -0.042 0.000 1.162 49 I CB 1.746 39.707 38.000 -0.066 0.000 1.332 49 I HN 0.774 nan 8.210 nan 0.000 0.458 50 A N 6.156 128.947 122.820 -0.048 0.000 2.253 50 A HA 0.649 4.969 4.320 0.000 0.000 0.316 50 A C -0.405 177.142 177.584 -0.063 0.000 1.327 50 A CA -0.435 51.578 52.037 -0.039 0.000 0.917 50 A CB 0.343 19.296 19.000 -0.077 0.000 1.162 50 A HN 0.452 nan 8.150 nan 0.000 0.535 51 V N 2.170 122.096 119.914 0.020 0.000 2.617 51 V HA 0.240 4.360 4.120 0.000 0.000 0.298 51 V C -0.500 175.666 176.094 0.119 0.000 1.048 51 V CA -0.533 61.793 62.300 0.043 0.000 0.964 51 V CB 1.339 33.201 31.823 0.064 0.000 1.004 51 V HN 0.746 nan 8.190 nan 0.000 0.466 52 Y N 3.731 123.993 120.300 -0.063 0.000 2.353 52 Y HA 0.333 4.883 4.550 -0.000 0.000 0.340 52 Y C 1.054 176.927 175.900 -0.045 0.000 0.972 52 Y CA -1.256 56.782 58.100 -0.103 0.000 1.157 52 Y CB 1.030 39.272 38.460 -0.364 0.000 1.157 52 Y HN 0.786 nan 8.280 nan 0.000 0.495 53 N N 2.296 120.732 118.700 -0.439 0.000 2.353 53 N HA 0.231 4.971 4.740 0.000 0.000 0.185 53 N C 1.198 176.450 175.510 -0.429 0.000 1.098 53 N CA 0.771 53.632 53.050 -0.315 0.000 0.872 53 N CB 0.644 39.002 38.487 -0.216 0.000 0.970 53 N HN 0.825 nan 8.380 nan 0.000 0.467 54 G N -0.491 107.730 108.800 -0.965 0.000 2.545 54 G HA2 -0.256 3.704 3.960 0.000 0.000 0.195 54 G HA3 -0.256 3.704 3.960 0.000 0.000 0.195 54 G C 0.756 175.277 174.900 -0.632 0.000 1.009 54 G CA 0.216 44.941 45.100 -0.624 0.000 0.703 54 G HN 0.409 nan 8.290 nan 0.000 0.479 55 K N 0.248 120.254 120.400 -0.657 0.000 2.290 55 K HA 0.395 4.715 4.320 0.000 0.000 0.225 55 K C 1.233 177.688 176.600 -0.243 0.000 1.060 55 K CA 1.028 57.138 56.287 -0.296 0.000 0.903 55 K CB 0.089 32.484 32.500 -0.175 0.000 1.158 55 K HN 0.563 nan 8.250 nan 0.000 0.460 56 Q N -0.834 118.776 119.800 -0.318 0.000 2.882 56 Q HA 0.301 4.641 4.340 0.000 0.000 0.315 56 Q C -1.136 174.697 176.000 -0.278 0.000 1.004 56 Q CA -1.050 54.600 55.803 -0.255 0.000 0.777 56 Q CB 1.148 29.799 28.738 -0.146 0.000 1.506 56 Q HN 0.159 nan 8.270 nan 0.000 0.489 57 H N 0.820 119.904 119.070 0.024 0.000 2.604 57 H HA 0.349 4.905 4.556 0.000 0.000 0.306 57 H C -0.345 174.966 175.328 -0.027 0.000 1.075 57 H CA -0.524 55.504 56.048 -0.033 0.000 1.357 57 H CB 1.340 31.051 29.762 -0.086 0.000 1.426 57 H HN 0.510 nan 8.280 nan 0.000 0.470 58 V N 2.072 122.035 119.914 0.083 0.000 2.364 58 V HA 0.274 4.394 4.120 0.000 0.000 0.272 58 V C -2.231 173.901 176.094 0.063 0.000 1.036 58 V CA -2.294 60.039 62.300 0.055 0.000 0.880 58 V CB 1.272 33.118 31.823 0.039 0.000 0.991 58 V HN 0.507 nan 8.190 nan 0.000 0.460 59 P HA 0.023 nan 4.420 nan 0.000 0.252 59 P C -0.047 177.295 177.300 0.070 0.000 1.635 59 P CA 0.480 63.616 63.100 0.060 0.000 1.206 59 P CB 0.633 32.368 31.700 0.058 0.000 1.911 60 V N 5.666 125.615 119.914 0.059 0.000 2.405 60 V HA 0.119 4.239 4.120 0.000 0.000 0.264 60 V C 0.008 176.120 176.094 0.030 0.000 1.048 60 V CA -0.704 61.631 62.300 0.059 0.000 0.966 60 V CB -0.403 31.449 31.823 0.049 0.000 1.015 60 V HN 0.266 nan 8.190 nan 0.000 0.477 61 Y N 6.626 126.895 120.300 -0.053 0.000 2.279 61 Y HA 0.456 5.006 4.550 -0.000 0.000 0.350 61 Y C -0.011 175.807 175.900 -0.137 0.000 1.288 61 Y CA -0.128 57.930 58.100 -0.070 0.000 1.547 61 Y CB 1.054 39.484 38.460 -0.049 0.000 1.381 61 Y HN 0.673 nan 8.280 nan 0.000 0.630 62 I N 2.509 122.499 120.570 -0.966 0.000 2.512 62 I HA 0.334 4.504 4.170 0.000 0.000 0.287 62 I C -0.914 174.849 176.117 -0.590 0.000 1.069 62 I CA 0.005 60.922 61.300 -0.638 0.000 1.056 62 I CB 1.664 39.385 38.000 -0.464 0.000 1.229 62 I HN 0.677 nan 8.210 nan 0.000 0.429 63 T N 4.278 118.710 114.554 -0.204 0.000 2.930 63 T HA 0.383 4.733 4.350 0.000 0.000 0.290 63 T C 1.003 175.684 174.700 -0.031 0.000 1.052 63 T CA -0.026 62.061 62.100 -0.021 0.000 1.017 63 T CB 1.186 70.128 68.868 0.124 0.000 1.137 63 T HN 0.731 nan 8.240 nan 0.000 0.511 64 E N 2.126 122.329 120.200 0.004 0.000 2.118 64 E HA -0.219 4.131 4.350 0.000 0.000 0.195 64 E C 1.378 178.001 176.600 0.038 0.000 0.992 64 E CA 1.301 57.706 56.400 0.009 0.000 0.804 64 E CB -0.327 29.382 29.700 0.015 0.000 0.741 64 E HN 0.585 nan 8.360 nan 0.000 0.458 65 N N 2.013 120.751 118.700 0.065 0.000 2.132 65 N HA -0.158 4.582 4.740 0.000 0.000 0.191 65 N C 1.299 176.913 175.510 0.173 0.000 1.015 65 N CA 1.607 54.719 53.050 0.103 0.000 0.864 65 N CB -0.527 38.025 38.487 0.109 0.000 1.006 65 N HN 0.486 nan 8.380 nan 0.000 0.430 66 M N 0.427 120.135 119.600 0.180 0.000 2.077 66 M HA 0.352 4.832 4.480 0.000 0.000 0.348 66 M C 0.537 176.946 176.300 0.182 0.000 1.252 66 M CA -0.379 55.132 55.300 0.351 0.000 1.096 66 M CB 1.299 34.023 32.600 0.207 0.000 1.568 66 M HN -0.154 nan 8.290 nan 0.000 0.456 67 V N 1.627 121.622 119.914 0.135 0.000 4.566 67 V HA 0.497 4.617 4.120 0.000 0.000 0.178 67 V C 1.695 177.749 176.094 -0.066 0.000 1.015 67 V CA 0.872 63.163 62.300 -0.015 0.000 1.443 67 V CB -0.946 30.848 31.823 -0.049 0.000 2.066 67 V HN 0.783 nan 8.190 nan 0.000 0.437 68 G N 0.496 109.196 108.800 -0.167 0.000 2.615 68 G HA2 -0.106 3.854 3.960 0.000 0.000 0.213 68 G HA3 -0.106 3.854 3.960 0.000 0.000 0.213 68 G C 0.624 175.488 174.900 -0.060 0.000 1.135 68 G CA 0.521 45.549 45.100 -0.120 0.000 0.772 68 G HN 0.733 nan 8.290 nan 0.000 0.542 69 H N 1.397 120.548 119.070 0.135 0.000 2.929 69 H HA 0.130 4.686 4.556 -0.000 0.000 0.317 69 H C 0.746 176.198 175.328 0.207 0.000 1.031 69 H CA -0.021 56.151 56.048 0.206 0.000 1.466 69 H CB 0.788 30.781 29.762 0.384 0.000 1.482 69 H HN 0.078 nan 8.280 nan 0.000 0.561 70 K N 2.658 123.242 120.400 0.307 0.000 2.185 70 K HA -0.016 4.304 4.320 0.000 0.000 0.245 70 K C 1.692 178.451 176.600 0.266 0.000 1.035 70 K CA -0.335 56.091 56.287 0.233 0.000 0.847 70 K CB 0.538 33.177 32.500 0.231 0.000 1.056 70 K HN 0.534 nan 8.250 nan 0.000 0.518 71 L N 0.434 121.766 121.223 0.181 0.000 2.375 71 L HA -0.000 4.340 4.340 0.000 0.000 0.215 71 L C 2.077 179.074 176.870 0.212 0.000 1.108 71 L CA 1.033 55.974 54.840 0.169 0.000 0.830 71 L CB -0.310 41.795 42.059 0.077 0.000 0.959 71 L HN 0.837 nan 8.230 nan 0.000 0.457 72 G N -0.919 107.987 108.800 0.176 0.000 2.464 72 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 72 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 72 G C 1.150 176.110 174.900 0.100 0.000 1.138 72 G CA -0.103 45.075 45.100 0.131 0.000 0.793 72 G HN 0.345 nan 8.290 nan 0.000 0.539 73 E N -0.512 119.748 120.200 0.101 0.000 2.381 73 E HA 0.105 4.455 4.350 0.000 0.000 0.198 73 E C -0.067 176.285 176.600 -0.414 0.000 1.204 73 E CA -0.058 56.281 56.400 -0.101 0.000 0.998 73 E CB -0.235 29.418 29.700 -0.078 0.000 1.080 73 E HN 0.453 nan 8.360 nan 0.000 0.481 74 F N -1.067 118.884 119.950 0.001 0.000 3.083 74 F HA 0.316 4.843 4.527 -0.000 0.000 0.355 74 F C -0.177 175.621 175.800 -0.003 0.000 1.194 74 F CA -0.290 57.707 58.000 -0.006 0.000 1.027 74 F CB 1.270 40.271 39.000 0.002 0.000 1.386 74 F HN 0.051 nan 8.300 nan 0.000 0.513 75 A N 2.094 124.976 122.820 0.104 0.000 2.745 75 A HA 0.598 4.918 4.320 0.000 0.000 0.301 75 A C -2.601 174.984 177.584 0.002 0.000 1.188 75 A CA -1.297 50.772 52.037 0.054 0.000 0.746 75 A CB 0.273 19.307 19.000 0.056 0.000 1.207 75 A HN -0.066 nan 8.150 nan 0.000 0.432 76 P HA 0.060 nan 4.420 nan 0.000 0.269 76 P C 0.564 177.840 177.300 -0.040 0.000 1.211 76 P CA 0.618 63.700 63.100 -0.031 0.000 0.781 76 P CB 0.666 32.349 31.700 -0.028 0.000 0.877 77 T N -2.210 112.322 114.554 -0.037 0.000 3.003 77 T HA 0.244 4.594 4.350 0.000 0.000 0.261 77 T C 0.801 175.480 174.700 -0.035 0.000 1.003 77 T CA -0.241 61.831 62.100 -0.047 0.000 0.917 77 T CB 0.419 69.266 68.868 -0.034 0.000 1.084 77 T HN 0.340 nan 8.240 nan 0.000 0.522 78 R N 0.739 121.227 120.500 -0.020 0.000 2.888 78 R HA 0.703 5.043 4.340 0.000 0.000 0.266 78 R C -1.148 175.159 176.300 0.011 0.000 1.020 78 R CA -0.727 55.371 56.100 -0.003 0.000 0.963 78 R CB 1.691 31.995 30.300 0.007 0.000 1.197 78 R HN 0.031 nan 8.270 nan 0.000 0.481 79 T N 1.201 115.776 114.554 0.036 0.000 2.829 79 T HA 0.336 4.686 4.350 0.000 0.000 0.280 79 T C -1.176 173.627 174.700 0.172 0.000 0.999 79 T CA -0.441 61.699 62.100 0.068 0.000 0.983 79 T CB 0.600 69.495 68.868 0.044 0.000 0.968 79 T HN 0.692 nan 8.240 nan 0.000 0.446 80 Y N 2.460 122.748 120.300 -0.019 0.000 3.050 80 Y HA -0.199 4.351 4.550 0.000 0.000 0.134 80 Y C -0.374 175.516 175.900 -0.017 0.000 2.177 80 Y CA -0.531 57.559 58.100 -0.016 0.000 1.160 80 Y CB -1.089 37.363 38.460 -0.014 0.000 1.698 80 Y HN 0.596 nan 8.280 nan 0.000 0.350 81 R N 0.000 120.422 120.500 -0.130 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.999 56.100 -0.168 0.000 0.921 81 R CB 0.000 30.244 30.300 -0.094 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535