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 2icw_1_I DATA FIRST_RESID 1 DATA SEQUENCE QSVTQPDARV TVSEGASLQL RcKYSYSATP YLFWYVQYPR QGPQLLLKYY DATA SEQUENCE SGDPVVQGVN GFEAEFSKSN SSFHLRKASV HRSDSAVYFc AVSGFASALT DATA SEQUENCE FGSGTKVIVL 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.012 176.000 0.021 0.000 1.003 1 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 2 S N -0.167 115.541 115.700 0.013 0.000 2.378 2 S HA -0.125 4.341 4.470 -0.006 0.000 0.229 2 S C 1.082 175.742 174.600 0.101 0.000 1.052 2 S CA 1.729 59.961 58.200 0.053 0.000 1.084 2 S CB 0.039 63.260 63.200 0.035 0.000 0.950 2 S HN 0.526 nan 8.310 nan 0.000 0.440 3 V N 1.258 121.213 119.914 0.068 0.000 2.612 3 V HA 0.567 4.683 4.120 -0.006 0.000 0.301 3 V C -0.548 175.584 176.094 0.063 0.000 1.046 3 V CA -0.107 62.245 62.300 0.087 0.000 0.946 3 V CB 1.905 33.759 31.823 0.051 0.000 1.003 3 V HN 0.350 nan 8.190 nan 0.000 0.459 4 T N 5.800 120.392 114.554 0.062 0.000 2.952 4 T HA 0.490 4.837 4.350 -0.006 0.000 0.305 4 T C -1.248 173.482 174.700 0.049 0.000 1.064 4 T CA -0.516 61.616 62.100 0.053 0.000 1.008 4 T CB 1.569 70.465 68.868 0.047 0.000 1.078 4 T HN 0.720 nan 8.240 nan 0.000 0.459 5 Q N 2.612 122.449 119.800 0.062 0.000 2.309 5 Q HA 0.304 4.641 4.340 -0.006 0.000 0.270 5 Q C -1.827 174.213 176.000 0.066 0.000 1.023 5 Q CA -2.039 53.807 55.803 0.071 0.000 0.758 5 Q CB 2.431 31.232 28.738 0.106 0.000 1.247 5 Q HN 0.373 nan 8.270 nan 0.000 0.455 6 P HA -0.032 nan 4.420 nan 0.000 0.235 6 P C -0.674 176.657 177.300 0.052 0.000 1.177 6 P CA 0.500 63.631 63.100 0.051 0.000 0.785 6 P CB 0.456 32.185 31.700 0.049 0.000 0.885 7 D N 0.330 120.765 120.400 0.058 0.000 2.411 7 D HA 0.344 4.980 4.640 -0.006 0.000 0.225 7 D C 1.256 177.590 176.300 0.057 0.000 1.156 7 D CA -0.132 53.901 54.000 0.054 0.000 0.874 7 D CB 1.179 42.010 40.800 0.053 0.000 1.034 7 D HN -0.011 nan 8.370 nan 0.000 0.502 8 A N 4.211 127.061 122.820 0.049 0.000 1.825 8 A HA -0.062 4.255 4.320 -0.006 0.000 0.214 8 A C 0.829 178.437 177.584 0.040 0.000 1.206 8 A CA 0.916 52.981 52.037 0.047 0.000 0.609 8 A CB -0.084 18.941 19.000 0.042 0.000 0.851 8 A HN 0.610 nan 8.150 nan 0.000 0.445 9 R N -1.191 119.330 120.500 0.036 0.000 2.473 9 R HA 0.630 4.966 4.340 -0.006 0.000 0.303 9 R C -1.922 174.399 176.300 0.034 0.000 1.002 9 R CA -0.459 55.661 56.100 0.034 0.000 0.884 9 R CB 1.559 31.878 30.300 0.030 0.000 1.173 9 R HN -0.026 nan 8.270 nan 0.000 0.464 10 V N 3.133 123.069 119.914 0.037 0.000 2.357 10 V HA 0.402 4.518 4.120 -0.006 0.000 0.284 10 V C 0.134 176.246 176.094 0.031 0.000 1.018 10 V CA -0.543 61.774 62.300 0.029 0.000 0.841 10 V CB 1.655 33.490 31.823 0.020 0.000 0.991 10 V HN 0.957 nan 8.190 nan 0.000 0.437 11 T N 2.362 116.933 114.554 0.027 0.000 2.867 11 T HA 0.765 5.111 4.350 -0.006 0.000 0.282 11 T C -0.696 174.016 174.700 0.020 0.000 1.000 11 T CA -0.757 61.361 62.100 0.028 0.000 1.042 11 T CB 1.845 70.729 68.868 0.026 0.000 0.973 11 T HN 0.515 nan 8.240 nan 0.000 0.465 12 V N 2.324 122.251 119.914 0.022 0.000 2.777 12 V HA 0.507 4.623 4.120 -0.006 0.000 0.306 12 V C -0.300 175.804 176.094 0.016 0.000 1.112 12 V CA -0.676 61.632 62.300 0.013 0.000 0.917 12 V CB 2.438 34.262 31.823 0.002 0.000 1.018 12 V HN 1.172 nan 8.190 nan 0.000 0.426 13 S N 5.771 121.477 115.700 0.011 0.000 2.516 13 S HA 0.178 4.644 4.470 -0.006 0.000 0.282 13 S C 0.131 174.738 174.600 0.011 0.000 1.286 13 S CA -0.085 58.122 58.200 0.010 0.000 1.066 13 S CB 0.214 63.417 63.200 0.005 0.000 0.884 13 S HN 0.954 nan 8.310 nan 0.000 0.491 14 E N 1.947 122.157 120.200 0.016 0.000 2.680 14 E HA 0.015 4.362 4.350 -0.006 0.000 0.278 14 E C 1.304 177.909 176.600 0.008 0.000 1.018 14 E CA 0.304 56.715 56.400 0.019 0.000 0.991 14 E CB -0.244 29.463 29.700 0.011 0.000 1.006 14 E HN 0.831 nan 8.360 nan 0.000 0.464 15 G N 1.500 110.311 108.800 0.017 0.000 2.435 15 G HA2 -0.410 3.546 3.960 -0.006 0.000 0.245 15 G HA3 -0.410 3.546 3.960 -0.006 0.000 0.245 15 G C 0.625 175.527 174.900 0.002 0.000 1.073 15 G CA 0.834 45.937 45.100 0.005 0.000 0.638 15 G HN 1.168 nan 8.290 nan 0.000 0.521 16 A N 0.147 122.965 122.820 -0.003 0.000 2.275 16 A HA 0.663 4.979 4.320 -0.006 0.000 0.276 16 A C 1.071 178.638 177.584 -0.028 0.000 1.232 16 A CA 1.394 53.422 52.037 -0.015 0.000 0.814 16 A CB -0.030 18.963 19.000 -0.012 0.000 1.145 16 A HN 2.068 nan 8.150 nan 0.000 0.508 17 S N -1.571 114.106 115.700 -0.038 0.000 2.532 17 S HA 0.683 5.149 4.470 -0.006 0.000 0.301 17 S C -0.834 173.729 174.600 -0.061 0.000 1.083 17 S CA -0.628 57.535 58.200 -0.061 0.000 1.025 17 S CB 1.317 64.482 63.200 -0.058 0.000 1.056 17 S HN 1.215 nan 8.310 nan 0.000 0.494 18 L N 1.042 122.213 121.223 -0.087 0.000 2.354 18 L HA 0.657 4.993 4.340 -0.006 0.000 0.264 18 L C -0.999 175.808 176.870 -0.106 0.000 1.008 18 L CA -0.356 54.431 54.840 -0.088 0.000 0.819 18 L CB 2.067 44.064 42.059 -0.102 0.000 1.339 18 L HN 0.968 nan 8.230 nan 0.000 0.420 19 Q N 4.207 123.954 119.800 -0.088 0.000 2.350 19 Q HA 0.383 4.719 4.340 -0.006 0.000 0.255 19 Q C -2.004 173.956 176.000 -0.067 0.000 0.951 19 Q CA -0.711 55.046 55.803 -0.077 0.000 0.751 19 Q CB 1.340 30.073 28.738 -0.009 0.000 1.296 19 Q HN 0.555 nan 8.270 nan 0.000 0.453 20 L N 4.003 125.123 121.223 -0.171 0.000 2.281 20 L HA 0.457 4.794 4.340 -0.006 0.000 0.285 20 L C 0.331 177.180 176.870 -0.034 0.000 1.074 20 L CA 0.156 54.932 54.840 -0.108 0.000 0.817 20 L CB 0.700 42.612 42.059 -0.245 0.000 1.168 20 L HN 0.543 nan 8.230 nan 0.000 0.434 21 R N 2.384 122.849 120.500 -0.059 0.000 2.308 21 R HA 0.435 4.771 4.340 -0.006 0.000 0.305 21 R C -0.436 175.703 176.300 -0.269 0.000 1.053 21 R CA -0.254 55.562 56.100 -0.474 0.000 0.957 21 R CB 1.082 31.293 30.300 -0.149 0.000 1.022 21 R HN 0.607 nan 8.270 nan 0.000 0.461 22 c N 3.579 121.921 118.600 -0.430 0.000 2.516 22 c HA 0.415 4.981 4.570 -0.006 0.000 0.338 22 c C -1.179 172.930 174.090 0.032 0.000 1.132 22 c CA -0.754 55.562 56.329 -0.023 0.000 1.310 22 c CB 0.612 43.230 42.510 0.178 0.000 1.898 22 c HN 0.840 nan 8.230 nan 0.000 0.452 23 K N 4.779 125.199 120.400 0.033 0.000 2.345 23 K HA 0.546 4.862 4.320 -0.006 0.000 0.255 23 K C -0.916 175.695 176.600 0.017 0.000 0.934 23 K CA -0.435 55.846 56.287 -0.011 0.000 0.801 23 K CB 1.998 34.490 32.500 -0.013 0.000 1.137 23 K HN 0.738 nan 8.250 nan 0.000 0.424 24 Y N -0.861 119.508 120.300 0.115 0.000 2.564 24 Y HA 0.518 5.065 4.550 -0.006 0.000 0.347 24 Y C 1.051 176.999 175.900 0.081 0.000 1.284 24 Y CA -1.019 57.131 58.100 0.084 0.000 1.449 24 Y CB 0.394 38.904 38.460 0.085 0.000 1.606 24 Y HN 0.486 nan 8.280 nan 0.000 0.594 25 S N -2.966 113.054 115.700 0.532 0.000 2.612 25 S HA -0.011 4.455 4.470 -0.006 0.000 0.278 25 S C 1.223 175.989 174.600 0.277 0.000 1.082 25 S CA -0.330 58.065 58.200 0.326 0.000 1.185 25 S CB -0.739 62.547 63.200 0.143 0.000 1.077 25 S HN 0.656 nan 8.310 nan 0.000 0.585 26 Y N 3.933 124.281 120.300 0.079 0.000 2.298 26 Y HA -0.099 4.446 4.550 -0.007 0.000 0.287 26 Y C 1.416 177.303 175.900 -0.021 0.000 1.164 26 Y CA 1.692 59.753 58.100 -0.064 0.000 1.229 26 Y CB -0.557 37.774 38.460 -0.215 0.000 0.977 26 Y HN 0.473 nan 8.280 nan 0.000 0.538 27 S N -1.495 114.377 115.700 0.286 0.000 3.237 27 S HA -0.195 4.271 4.470 -0.006 0.000 0.329 27 S C 0.341 175.085 174.600 0.240 0.000 0.881 27 S CA 0.497 58.899 58.200 0.337 0.000 1.297 27 S CB -1.833 61.561 63.200 0.324 0.000 0.866 27 S HN 0.791 nan 8.310 nan 0.000 0.473 28 A N 0.642 123.618 122.820 0.261 0.000 1.721 28 A HA 0.717 5.033 4.320 -0.006 0.000 0.162 28 A C 0.863 178.533 177.584 0.144 0.000 1.771 28 A CA 0.398 52.583 52.037 0.247 0.000 1.560 28 A CB 0.106 19.359 19.000 0.421 0.000 1.297 28 A HN 1.248 nan 8.150 nan 0.000 0.965 29 T N 2.350 116.927 114.554 0.037 0.000 3.514 29 T HA 0.534 4.880 4.350 -0.006 0.000 0.259 29 T C -2.924 171.656 174.700 -0.200 0.000 1.466 29 T CA -1.552 60.525 62.100 -0.038 0.000 1.562 29 T CB -0.314 68.554 68.868 0.000 0.000 0.924 29 T HN 0.139 nan 8.240 nan 0.000 0.678 30 P HA 0.064 nan 4.420 nan 0.000 0.261 30 P C -1.127 175.994 177.300 -0.297 0.000 1.183 30 P CA 0.008 62.802 63.100 -0.510 0.000 0.761 30 P CB 0.063 31.253 31.700 -0.849 0.000 0.785 31 Y N 3.343 123.352 120.300 -0.484 0.000 2.854 31 Y HA 0.315 4.862 4.550 -0.006 0.000 0.330 31 Y C 0.240 175.986 175.900 -0.257 0.000 1.037 31 Y CA -0.514 57.383 58.100 -0.339 0.000 1.263 31 Y CB 0.070 38.436 38.460 -0.157 0.000 1.120 31 Y HN 0.190 nan 8.280 nan 0.000 0.532 32 L N 3.712 124.669 121.223 -0.443 0.000 2.326 32 L HA 0.490 4.826 4.340 -0.006 0.000 0.278 32 L C -0.767 175.801 176.870 -0.505 0.000 1.092 32 L CA -0.310 54.200 54.840 -0.549 0.000 0.810 32 L CB 0.658 41.910 42.059 -1.346 0.000 1.153 32 L HN 0.245 nan 8.230 nan 0.000 0.439 33 F N 0.195 120.119 119.950 -0.043 0.000 2.620 33 F HA 0.517 5.040 4.527 -0.007 0.000 0.320 33 F C -0.707 175.298 175.800 0.341 0.000 1.069 33 F CA -0.915 57.257 58.000 0.287 0.000 0.953 33 F CB 1.586 40.843 39.000 0.427 0.000 1.322 33 F HN 0.295 nan 8.300 nan 0.000 0.479 34 W N 0.966 122.660 121.300 0.657 0.000 2.883 34 W HA 0.644 5.301 4.660 -0.005 0.000 0.335 34 W C -1.627 175.121 176.519 0.382 0.000 1.083 34 W CA -0.603 57.034 57.345 0.486 0.000 1.233 34 W CB 1.716 31.330 29.460 0.257 0.000 1.412 34 W HN 0.312 nan 8.180 nan 0.000 0.490 35 Y N 2.304 122.898 120.300 0.490 0.000 2.477 35 Y HA 0.612 5.158 4.550 -0.006 0.000 0.347 35 Y C -0.540 175.451 175.900 0.152 0.000 0.981 35 Y CA -1.255 57.007 58.100 0.271 0.000 1.033 35 Y CB 2.225 40.791 38.460 0.177 0.000 1.245 35 Y HN 0.083 nan 8.280 nan 0.000 0.455 36 V N 4.234 124.150 119.914 0.003 0.000 2.555 36 V HA 0.501 4.618 4.120 -0.006 0.000 0.302 36 V C -1.276 174.525 176.094 -0.488 0.000 1.038 36 V CA -0.366 61.688 62.300 -0.409 0.000 0.887 36 V CB 1.790 33.276 31.823 -0.562 0.000 0.991 36 V HN 0.865 nan 8.190 nan 0.000 0.434 37 Q N 5.458 124.906 119.800 -0.587 0.000 2.320 37 Q HA 0.446 4.782 4.340 -0.006 0.000 0.268 37 Q C -1.939 173.791 176.000 -0.450 0.000 1.023 37 Q CA -0.587 54.983 55.803 -0.388 0.000 0.744 37 Q CB 1.439 30.143 28.738 -0.056 0.000 1.246 37 Q HN 0.804 nan 8.270 nan 0.000 0.462 38 Y N 3.307 123.560 120.300 -0.078 0.000 2.301 38 Y HA 0.375 4.921 4.550 -0.006 0.000 0.325 38 Y C -1.798 174.085 175.900 -0.029 0.000 1.203 38 Y CA -2.194 55.869 58.100 -0.062 0.000 1.255 38 Y CB 0.162 38.602 38.460 -0.033 0.000 1.232 38 Y HN 0.587 nan 8.280 nan 0.000 0.501 39 P HA -0.136 nan 4.420 nan 0.000 0.269 39 P C -0.134 177.210 177.300 0.074 0.000 1.185 39 P CA 0.721 63.866 63.100 0.075 0.000 0.769 39 P CB 0.322 32.062 31.700 0.065 0.000 0.809 40 R N -1.253 119.277 120.500 0.050 0.000 3.932 40 R HA -0.257 4.079 4.340 -0.006 0.000 0.318 40 R C 0.128 176.458 176.300 0.049 0.000 1.219 40 R CA 1.145 57.270 56.100 0.042 0.000 0.889 40 R CB -1.418 28.905 30.300 0.038 0.000 1.309 40 R HN 0.661 nan 8.270 nan 0.000 0.537 41 Q N -1.829 118.006 119.800 0.058 0.000 2.668 41 Q HA 0.641 4.977 4.340 -0.006 0.000 0.298 41 Q C 0.080 176.102 176.000 0.037 0.000 1.071 41 Q CA -0.563 55.278 55.803 0.063 0.000 0.789 41 Q CB 1.873 30.681 28.738 0.117 0.000 1.497 41 Q HN 0.182 nan 8.270 nan 0.000 0.460 42 G N 0.757 109.580 108.800 0.039 0.000 2.400 42 G HA2 0.572 4.528 3.960 -0.006 0.000 0.333 42 G HA3 0.572 4.528 3.960 -0.006 0.000 0.333 42 G C -2.635 172.279 174.900 0.023 0.000 1.143 42 G CA -1.377 43.733 45.100 0.016 0.000 0.914 42 G HN 0.217 nan 8.290 nan 0.000 0.480 43 P HA -0.008 nan 4.420 nan 0.000 0.264 43 P C -0.351 177.062 177.300 0.188 0.000 1.173 43 P CA 0.634 63.772 63.100 0.063 0.000 0.761 43 P CB 0.422 32.090 31.700 -0.054 0.000 0.794 44 Q N 1.116 120.993 119.800 0.127 0.000 2.377 44 Q HA 0.455 4.791 4.340 -0.006 0.000 0.271 44 Q C -0.739 175.109 176.000 -0.255 0.000 1.077 44 Q CA -1.327 54.499 55.803 0.039 0.000 0.820 44 Q CB 1.774 30.527 28.738 0.025 0.000 1.347 44 Q HN 0.273 nan 8.270 nan 0.000 0.444 45 L N 2.874 123.852 121.223 -0.409 0.000 2.534 45 L HA -0.069 4.267 4.340 -0.006 0.000 0.271 45 L C 0.023 176.708 176.870 -0.308 0.000 1.178 45 L CA 0.580 54.994 54.840 -0.711 0.000 0.907 45 L CB 0.219 42.107 42.059 -0.285 0.000 1.164 45 L HN 0.720 nan 8.230 nan 0.000 0.482 46 L N 6.042 127.116 121.223 -0.249 0.000 2.286 46 L HA 0.326 4.662 4.340 -0.006 0.000 0.203 46 L C -0.320 176.551 176.870 0.001 0.000 1.068 46 L CA 0.850 55.639 54.840 -0.086 0.000 0.811 46 L CB -0.161 41.869 42.059 -0.048 0.000 0.989 46 L HN 0.730 nan 8.230 nan 0.000 0.467 47 L N -1.642 119.645 121.223 0.108 0.000 2.845 47 L HA 0.408 4.744 4.340 -0.006 0.000 0.256 47 L C -1.245 175.796 176.870 0.286 0.000 0.968 47 L CA -1.196 53.746 54.840 0.170 0.000 0.944 47 L CB 1.008 43.163 42.059 0.161 0.000 1.494 47 L HN 0.180 nan 8.230 nan 0.000 0.419 48 K N 0.454 120.961 120.400 0.177 0.000 2.469 48 K HA 0.723 5.039 4.320 -0.006 0.000 0.254 48 K C -1.985 174.619 176.600 0.006 0.000 0.939 48 K CA -0.850 55.430 56.287 -0.011 0.000 0.812 48 K CB 2.667 35.004 32.500 -0.271 0.000 1.301 48 K HN 0.724 nan 8.250 nan 0.000 0.433 49 Y N 2.620 122.756 120.300 -0.272 0.000 2.328 49 Y HA 0.276 4.822 4.550 -0.007 0.000 0.336 49 Y C -0.575 175.080 175.900 -0.408 0.000 0.960 49 Y CA -0.638 57.326 58.100 -0.228 0.000 1.134 49 Y CB 0.885 39.203 38.460 -0.237 0.000 1.166 49 Y HN 0.735 nan 8.280 nan 0.000 0.464 50 Y N 2.943 122.557 120.300 -1.144 0.000 2.280 50 Y HA 0.306 4.853 4.550 -0.005 0.000 0.267 50 Y C 0.649 175.839 175.900 -1.184 0.000 1.070 50 Y CA 0.900 58.367 58.100 -1.055 0.000 1.079 50 Y CB -0.004 38.031 38.460 -0.708 0.000 1.026 50 Y HN 0.516 nan 8.280 nan 0.000 0.479 51 S N -0.548 114.627 115.700 -0.874 0.000 2.305 51 S HA 0.497 4.963 4.470 -0.006 0.000 0.208 51 S C -0.366 174.104 174.600 -0.217 0.000 0.797 51 S CA 0.070 57.983 58.200 -0.478 0.000 1.007 51 S CB 0.008 63.077 63.200 -0.218 0.000 1.334 51 S HN 0.848 nan 8.310 nan 0.000 0.380 52 G N 2.640 111.368 108.800 -0.120 0.000 3.178 52 G HA2 0.202 4.158 3.960 -0.006 0.000 0.134 52 G HA3 0.202 4.158 3.960 -0.006 0.000 0.134 52 G C -1.194 173.811 174.900 0.175 0.000 1.143 52 G CA -0.135 44.983 45.100 0.030 0.000 1.487 52 G HN 0.530 nan 8.290 nan 0.000 0.711 53 D N 2.950 123.433 120.400 0.137 0.000 2.344 53 D HA 0.375 5.011 4.640 -0.006 0.000 0.253 53 D C -0.598 175.935 176.300 0.389 0.000 1.255 53 D CA -1.974 52.146 54.000 0.202 0.000 0.894 53 D CB 1.653 42.524 40.800 0.118 0.000 1.067 53 D HN 0.035 nan 8.370 nan 0.000 0.492 54 P HA -0.151 nan 4.420 nan 0.000 0.222 54 P C 0.472 177.999 177.300 0.378 0.000 1.142 54 P CA 0.679 64.065 63.100 0.478 0.000 0.788 54 P CB -0.108 31.744 31.700 0.253 0.000 0.767 55 V N -1.768 118.304 119.914 0.264 0.000 2.320 55 V HA 0.310 4.426 4.120 -0.006 0.000 0.265 55 V C 0.134 176.343 176.094 0.192 0.000 1.048 55 V CA -1.132 61.276 62.300 0.180 0.000 0.865 55 V CB 0.747 32.630 31.823 0.100 0.000 1.043 55 V HN -0.293 nan 8.190 nan 0.000 0.474 56 V N 4.868 124.916 119.914 0.223 0.000 2.479 56 V HA 0.168 4.284 4.120 -0.006 0.000 0.281 56 V C 0.579 176.739 176.094 0.109 0.000 1.031 56 V CA 0.166 62.591 62.300 0.210 0.000 1.038 56 V CB 0.995 33.004 31.823 0.310 0.000 0.981 56 V HN 0.966 nan 8.190 nan 0.000 0.478 57 Q N 4.243 124.094 119.800 0.085 0.000 2.472 57 Q HA 0.402 4.738 4.340 -0.006 0.000 0.227 57 Q C 0.581 176.617 176.000 0.061 0.000 1.156 57 Q CA 0.348 56.184 55.803 0.056 0.000 0.924 57 Q CB 0.706 29.466 28.738 0.036 0.000 1.354 57 Q HN 0.918 nan 8.270 nan 0.000 0.525 58 G N 0.945 109.793 108.800 0.079 0.000 2.481 58 G HA2 0.427 4.383 3.960 -0.006 0.000 0.251 58 G HA3 0.427 4.383 3.960 -0.006 0.000 0.251 58 G C -0.698 174.264 174.900 0.102 0.000 1.492 58 G CA -0.292 44.869 45.100 0.102 0.000 1.060 58 G HN 0.434 nan 8.290 nan 0.000 0.553 59 V N -0.658 119.346 119.914 0.150 0.000 3.040 59 V HA 0.494 4.610 4.120 -0.006 0.000 0.312 59 V C 0.416 176.637 176.094 0.212 0.000 1.115 59 V CA -0.192 62.188 62.300 0.133 0.000 0.998 59 V CB 1.669 33.555 31.823 0.106 0.000 1.042 59 V HN 0.935 nan 8.190 nan 0.000 0.433 60 N N 1.443 120.206 118.700 0.106 0.000 2.776 60 N HA -0.148 4.589 4.740 -0.006 0.000 0.249 60 N C 0.685 176.081 175.510 -0.190 0.000 1.111 60 N CA 1.687 54.757 53.050 0.033 0.000 0.711 60 N CB -1.045 37.552 38.487 0.183 0.000 1.065 60 N HN 2.009 nan 8.380 nan 0.000 0.556 61 G N -1.733 106.981 108.800 -0.144 0.000 2.225 61 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.264 61 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.264 61 G C -0.135 174.540 174.900 -0.374 0.000 1.060 61 G CA 0.279 45.227 45.100 -0.253 0.000 0.833 61 G HN 0.381 nan 8.290 nan 0.000 0.498 62 F N -0.155 119.732 119.950 -0.106 0.000 2.492 62 F HA 0.784 5.307 4.527 -0.006 0.000 0.327 62 F C 0.444 176.170 175.800 -0.124 0.000 1.079 62 F CA -0.901 57.014 58.000 -0.141 0.000 0.967 62 F CB 2.121 41.039 39.000 -0.136 0.000 1.169 62 F HN 0.209 nan 8.300 nan 0.000 0.472 63 E N 1.182 121.423 120.200 0.069 0.000 2.375 63 E HA 0.745 5.092 4.350 -0.006 0.000 0.280 63 E C -2.006 174.520 176.600 -0.124 0.000 0.972 63 E CA -0.812 55.579 56.400 -0.016 0.000 0.782 63 E CB 2.035 31.722 29.700 -0.022 0.000 1.229 63 E HN 0.725 nan 8.360 nan 0.000 0.439 64 A N 3.210 125.936 122.820 -0.156 0.000 2.449 64 A HA 0.538 4.854 4.320 -0.006 0.000 0.302 64 A C -1.215 176.239 177.584 -0.216 0.000 1.048 64 A CA -0.628 51.199 52.037 -0.351 0.000 0.708 64 A CB 1.764 20.308 19.000 -0.761 0.000 1.274 64 A HN 0.611 nan 8.150 nan 0.000 0.410 65 E N 1.590 121.705 120.200 -0.142 0.000 2.151 65 E HA 0.485 4.831 4.350 -0.006 0.000 0.275 65 E C -1.712 175.027 176.600 0.232 0.000 0.936 65 E CA -0.534 55.900 56.400 0.056 0.000 0.777 65 E CB 0.948 30.663 29.700 0.026 0.000 1.108 65 E HN 0.511 nan 8.360 nan 0.000 0.401 66 F N 4.137 124.197 119.950 0.183 0.000 2.335 66 F HA 0.333 4.856 4.527 -0.007 0.000 0.365 66 F C -1.014 174.819 175.800 0.055 0.000 1.122 66 F CA -0.764 57.338 58.000 0.171 0.000 1.151 66 F CB 0.864 39.647 39.000 -0.362 0.000 1.282 66 F HN 0.159 nan 8.300 nan 0.000 0.513 67 S N 7.033 122.538 115.700 -0.325 0.000 2.543 67 S HA 0.137 4.603 4.470 -0.006 0.000 0.299 67 S C 1.320 175.593 174.600 -0.545 0.000 1.125 67 S CA -0.704 57.249 58.200 -0.413 0.000 1.098 67 S CB 0.836 63.927 63.200 -0.183 0.000 1.063 67 S HN 0.841 nan 8.310 nan 0.000 0.493 68 K N 2.288 122.183 120.400 -0.841 0.000 2.160 68 K HA -0.150 4.167 4.320 -0.006 0.000 0.206 68 K C 1.789 178.282 176.600 -0.178 0.000 1.047 68 K CA 1.483 57.510 56.287 -0.435 0.000 0.930 68 K CB -0.077 32.260 32.500 -0.271 0.000 0.720 68 K HN 0.468 nan 8.250 nan 0.000 0.450 69 S N 1.390 116.979 115.700 -0.185 0.000 2.380 69 S HA -0.121 4.345 4.470 -0.006 0.000 0.217 69 S C 1.340 175.881 174.600 -0.099 0.000 1.036 69 S CA 1.494 59.630 58.200 -0.107 0.000 1.050 69 S CB -0.407 62.733 63.200 -0.099 0.000 1.016 69 S HN 0.458 nan 8.310 nan 0.000 0.419 70 N N 1.823 120.453 118.700 -0.116 0.000 2.521 70 N HA 0.006 4.742 4.740 -0.006 0.000 0.188 70 N C 0.089 175.516 175.510 -0.138 0.000 1.146 70 N CA 0.784 53.774 53.050 -0.099 0.000 0.893 70 N CB -0.255 38.177 38.487 -0.092 0.000 0.975 70 N HN 0.537 nan 8.380 nan 0.000 0.451 71 S N -0.448 115.131 115.700 -0.202 0.000 3.447 71 S HA -0.190 4.276 4.470 -0.006 0.000 0.371 71 S C 0.181 174.445 174.600 -0.559 0.000 0.951 71 S CA 0.399 58.344 58.200 -0.427 0.000 1.269 71 S CB -2.355 60.629 63.200 -0.361 0.000 0.919 71 S HN 0.505 nan 8.310 nan 0.000 0.516 72 S N -0.267 115.305 115.700 -0.213 0.000 2.627 72 S HA 0.842 5.308 4.470 -0.006 0.000 0.283 72 S C -0.991 173.851 174.600 0.404 0.000 1.127 72 S CA -1.017 57.231 58.200 0.081 0.000 0.863 72 S CB 1.785 65.159 63.200 0.290 0.000 1.121 72 S HN 1.144 nan 8.310 nan 0.000 0.479 73 F N 1.852 121.994 119.950 0.321 0.000 2.646 73 F HA 0.418 4.942 4.527 -0.005 0.000 0.336 73 F C -0.442 175.677 175.800 0.531 0.000 1.437 73 F CA -0.516 57.736 58.000 0.420 0.000 1.142 73 F CB -0.029 39.210 39.000 0.397 0.000 1.530 73 F HN 0.770 nan 8.300 nan 0.000 0.591 74 H N 1.704 120.883 119.070 0.182 0.000 2.790 74 H HA 0.398 4.950 4.556 -0.006 0.000 0.358 74 H C -0.558 174.695 175.328 -0.124 0.000 1.103 74 H CA 0.405 56.520 56.048 0.111 0.000 1.426 74 H CB 1.046 30.826 29.762 0.030 0.000 1.424 74 H HN 0.445 nan 8.280 nan 0.000 0.599 75 L N 3.442 124.536 121.223 -0.215 0.000 2.322 75 L HA 0.498 4.834 4.340 -0.006 0.000 0.281 75 L C -0.621 176.037 176.870 -0.353 0.000 1.014 75 L CA -0.460 54.009 54.840 -0.619 0.000 0.815 75 L CB 0.744 41.833 42.059 -1.616 0.000 1.247 75 L HN 0.864 nan 8.230 nan 0.000 0.421 76 R N 3.346 123.707 120.500 -0.231 0.000 2.668 76 R HA 0.701 5.037 4.340 -0.006 0.000 0.272 76 R C -1.544 174.681 176.300 -0.124 0.000 1.019 76 R CA -1.079 54.933 56.100 -0.148 0.000 0.894 76 R CB 1.857 32.096 30.300 -0.102 0.000 1.228 76 R HN 0.507 nan 8.270 nan 0.000 0.460 77 K N 0.940 121.237 120.400 -0.172 0.000 2.426 77 K HA 0.577 4.893 4.320 -0.006 0.000 0.251 77 K C 0.100 176.571 176.600 -0.215 0.000 0.941 77 K CA -0.348 55.763 56.287 -0.292 0.000 0.808 77 K CB 2.212 34.361 32.500 -0.585 0.000 1.265 77 K HN 0.703 nan 8.250 nan 0.000 0.432 78 A N 1.816 124.513 122.820 -0.204 0.000 1.824 78 A HA -0.037 4.279 4.320 -0.006 0.000 0.215 78 A C 0.714 178.236 177.584 -0.104 0.000 1.209 78 A CA 1.398 53.359 52.037 -0.127 0.000 0.614 78 A CB -0.558 18.380 19.000 -0.103 0.000 0.852 78 A HN 0.536 nan 8.150 nan 0.000 0.447 79 S N -0.689 114.954 115.700 -0.094 0.000 2.437 79 S HA 0.465 4.932 4.470 -0.006 0.000 0.305 79 S C -0.600 174.004 174.600 0.007 0.000 1.109 79 S CA -0.649 57.551 58.200 0.000 0.000 1.099 79 S CB 1.077 64.340 63.200 0.105 0.000 1.004 79 S HN 0.332 nan 8.310 nan 0.000 0.475 80 V N 7.694 127.618 119.914 0.017 0.000 2.287 80 V HA 0.165 4.281 4.120 -0.006 0.000 0.246 80 V C 0.563 176.743 176.094 0.143 0.000 1.165 80 V CA -0.294 62.014 62.300 0.015 0.000 1.088 80 V CB -1.296 30.527 31.823 -0.000 0.000 1.242 80 V HN 0.863 nan 8.190 nan 0.000 0.497 81 H N 3.628 122.667 119.070 -0.051 0.000 2.790 81 H HA 0.138 4.690 4.556 -0.006 0.000 0.358 81 H C 1.221 176.559 175.328 0.017 0.000 1.103 81 H CA -0.492 55.544 56.048 -0.021 0.000 1.426 81 H CB 1.228 30.976 29.762 -0.024 0.000 1.424 81 H HN 0.375 nan 8.280 nan 0.000 0.599 82 R N 1.917 122.494 120.500 0.128 0.000 2.328 82 R HA -0.097 4.239 4.340 -0.006 0.000 0.207 82 R C 1.100 177.461 176.300 0.103 0.000 1.056 82 R CA 0.956 57.111 56.100 0.091 0.000 1.016 82 R CB -0.055 30.273 30.300 0.047 0.000 0.872 82 R HN 0.650 nan 8.270 nan 0.000 0.471 83 S N -0.537 115.239 115.700 0.127 0.000 2.710 83 S HA 0.049 4.515 4.470 -0.006 0.000 0.224 83 S C -0.112 174.582 174.600 0.157 0.000 0.948 83 S CA -0.116 58.143 58.200 0.098 0.000 0.949 83 S CB 0.297 63.546 63.200 0.082 0.000 0.778 83 S HN 0.114 nan 8.310 nan 0.000 0.498 84 D N 0.975 121.504 120.400 0.216 0.000 2.535 84 D HA 0.196 4.832 4.640 -0.006 0.000 0.229 84 D C -0.533 175.968 176.300 0.336 0.000 1.238 84 D CA -0.097 54.112 54.000 0.349 0.000 0.824 84 D CB 0.672 41.673 40.800 0.335 0.000 1.045 84 D HN 0.237 nan 8.370 nan 0.000 0.500 85 S N 1.153 116.989 115.700 0.227 0.000 3.024 85 S HA 0.551 5.017 4.470 -0.006 0.000 0.316 85 S C 0.235 174.928 174.600 0.156 0.000 1.197 85 S CA -0.253 58.050 58.200 0.173 0.000 1.097 85 S CB 0.037 63.305 63.200 0.114 0.000 1.471 85 S HN 0.356 nan 8.310 nan 0.000 0.543 86 A N 2.080 124.963 122.820 0.105 0.000 2.557 86 A HA 0.753 5.070 4.320 -0.006 0.000 0.292 86 A C -0.484 176.914 177.584 -0.310 0.000 1.139 86 A CA -0.900 51.075 52.037 -0.104 0.000 0.665 86 A CB 0.535 19.419 19.000 -0.194 0.000 1.285 86 A HN 0.718 nan 8.150 nan 0.000 0.433 87 V N -1.541 118.109 119.914 -0.440 0.000 2.607 87 V HA 0.756 4.872 4.120 -0.006 0.000 0.289 87 V C -0.932 174.631 176.094 -0.885 0.000 1.053 87 V CA -0.414 61.575 62.300 -0.518 0.000 0.996 87 V CB 0.403 31.942 31.823 -0.474 0.000 0.995 87 V HN 0.676 nan 8.190 nan 0.000 0.476 88 Y N 3.382 123.395 120.300 -0.478 0.000 2.393 88 Y HA 0.780 5.326 4.550 -0.006 0.000 0.341 88 Y C -0.539 175.151 175.900 -0.350 0.000 0.988 88 Y CA -0.700 57.242 58.100 -0.263 0.000 1.078 88 Y CB 2.073 40.532 38.460 -0.002 0.000 1.203 88 Y HN 0.628 nan 8.280 nan 0.000 0.453 89 F N 2.176 122.319 119.950 0.323 0.000 2.529 89 F HA 0.574 5.097 4.527 -0.006 0.000 0.320 89 F C -0.166 175.624 175.800 -0.017 0.000 1.118 89 F CA -1.403 56.664 58.000 0.112 0.000 0.915 89 F CB 1.268 40.200 39.000 -0.113 0.000 1.161 89 F HN 0.570 nan 8.300 nan 0.000 0.445 90 c N 1.603 120.075 118.600 -0.214 0.000 2.391 90 c HA 1.030 5.597 4.570 -0.006 0.000 0.339 90 c C -0.182 173.859 174.090 -0.080 0.000 1.205 90 c CA -0.383 55.547 56.329 -0.665 0.000 1.937 90 c CB 0.398 42.039 42.510 -1.448 0.000 2.341 90 c HN 1.178 nan 8.230 nan 0.000 0.516 91 A N 1.952 124.768 122.820 -0.007 0.000 2.557 91 A HA 0.925 5.242 4.320 -0.006 0.000 0.292 91 A C -0.678 176.893 177.584 -0.022 0.000 1.139 91 A CA 0.063 52.081 52.037 -0.032 0.000 0.665 91 A CB 0.942 19.838 19.000 -0.175 0.000 1.285 91 A HN 2.449 nan 8.150 nan 0.000 0.433 92 V N -1.547 118.283 119.914 -0.140 0.000 2.823 92 V HA 0.871 4.987 4.120 -0.006 0.000 0.312 92 V C 0.115 176.066 176.094 -0.239 0.000 1.072 92 V CA -0.104 62.133 62.300 -0.105 0.000 0.937 92 V CB 1.299 33.036 31.823 -0.143 0.000 1.013 92 V HN 1.685 nan 8.190 nan 0.000 0.430 93 S N 2.631 118.235 115.700 -0.161 0.000 2.565 93 S HA 0.714 5.181 4.470 -0.006 0.000 0.276 93 S C 0.460 174.837 174.600 -0.373 0.000 1.326 93 S CA 0.373 58.405 58.200 -0.281 0.000 1.045 93 S CB 0.579 63.720 63.200 -0.099 0.000 0.918 93 S HN 1.778 nan 8.310 nan 0.000 0.505 94 G N 2.109 110.700 108.800 -0.348 0.000 2.642 94 G HA2 0.509 4.466 3.960 -0.006 0.000 0.291 94 G HA3 0.509 4.466 3.960 -0.006 0.000 0.291 94 G C 0.073 174.796 174.900 -0.295 0.000 1.345 94 G CA -0.689 44.197 45.100 -0.356 0.000 1.043 94 G HN 0.667 nan 8.290 nan 0.000 0.528 95 F N 0.395 120.270 119.950 -0.125 0.000 2.234 95 F HA 0.085 4.611 4.527 -0.003 0.000 0.299 95 F C 2.708 178.439 175.800 -0.116 0.000 1.087 95 F CA 1.154 59.086 58.000 -0.114 0.000 1.340 95 F CB -0.136 38.823 39.000 -0.068 0.000 1.031 95 F HN 0.343 nan 8.300 nan 0.000 0.500 96 A N -1.355 121.503 122.820 0.063 0.000 2.415 96 A HA 0.366 4.683 4.320 -0.006 0.000 0.248 96 A C 1.309 178.863 177.584 -0.051 0.000 1.299 96 A CA 0.713 52.752 52.037 0.002 0.000 0.899 96 A CB -0.549 18.448 19.000 -0.006 0.000 0.997 96 A HN 0.171 nan 8.150 nan 0.000 0.506 97 S N -2.336 113.310 115.700 -0.090 0.000 3.748 97 S HA -0.135 4.332 4.470 -0.006 0.000 0.329 97 S C 0.214 174.711 174.600 -0.172 0.000 1.104 97 S CA 0.642 58.767 58.200 -0.125 0.000 0.954 97 S CB -1.909 61.252 63.200 -0.065 0.000 0.910 97 S HN 1.984 nan 8.310 nan 0.000 0.494 98 A N 1.125 123.820 122.820 -0.208 0.000 2.324 98 A HA 0.761 5.078 4.320 -0.006 0.000 0.330 98 A C 0.065 177.411 177.584 -0.398 0.000 1.165 98 A CA -0.618 51.262 52.037 -0.261 0.000 0.813 98 A CB 0.810 19.687 19.000 -0.204 0.000 1.197 98 A HN 0.572 nan 8.150 nan 0.000 0.484 99 L N 1.460 122.349 121.223 -0.556 0.000 2.326 99 L HA 0.393 4.729 4.340 -0.006 0.000 0.278 99 L C -0.018 176.282 176.870 -0.951 0.000 1.092 99 L CA -0.154 54.172 54.840 -0.858 0.000 0.810 99 L CB 1.497 42.801 42.059 -1.258 0.000 1.153 99 L HN 0.689 nan 8.230 nan 0.000 0.439 100 T N 3.014 117.109 114.554 -0.765 0.000 2.874 100 T HA 0.446 4.793 4.350 -0.006 0.000 0.321 100 T C -0.315 174.082 174.700 -0.505 0.000 1.075 100 T CA -0.398 61.376 62.100 -0.543 0.000 0.966 100 T CB 0.013 68.705 68.868 -0.294 0.000 1.001 100 T HN 0.056 nan 8.240 nan 0.000 0.476 101 F N 1.727 121.558 119.950 -0.199 0.000 2.389 101 F HA 0.566 5.090 4.527 -0.005 0.000 0.337 101 F C 1.409 177.158 175.800 -0.084 0.000 1.112 101 F CA -0.653 57.239 58.000 -0.178 0.000 1.192 101 F CB 0.397 39.202 39.000 -0.325 0.000 1.185 101 F HN 0.577 nan 8.300 nan 0.000 0.552 102 G N 0.501 109.429 108.800 0.212 0.000 2.588 102 G HA2 0.274 4.231 3.960 -0.006 0.000 0.281 102 G HA3 0.274 4.231 3.960 -0.006 0.000 0.281 102 G C 0.730 175.773 174.900 0.238 0.000 1.236 102 G CA -0.408 44.788 45.100 0.159 0.000 0.969 102 G HN 0.638 nan 8.290 nan 0.000 0.504 103 S N -0.407 115.402 115.700 0.182 0.000 2.372 103 S HA 0.081 4.547 4.470 -0.006 0.000 0.227 103 S C 1.348 176.142 174.600 0.323 0.000 1.044 103 S CA 1.658 59.974 58.200 0.193 0.000 1.050 103 S CB -0.752 62.525 63.200 0.127 0.000 0.901 103 S HN 2.162 nan 8.310 nan 0.000 0.447 104 G N 0.427 109.406 108.800 0.299 0.000 3.355 104 G HA2 -0.004 3.952 3.960 -0.006 0.000 0.686 104 G HA3 -0.004 3.952 3.960 -0.006 0.000 0.686 104 G C -0.670 174.202 174.900 -0.047 0.000 1.097 104 G CA -0.589 44.554 45.100 0.071 0.000 0.881 104 G HN 0.252 nan 8.290 nan 0.000 0.550 105 T N 2.797 117.304 114.554 -0.079 0.000 2.771 105 T HA 0.537 4.884 4.350 -0.006 0.000 0.281 105 T C 0.393 175.092 174.700 -0.002 0.000 0.982 105 T CA -0.512 61.597 62.100 0.015 0.000 0.978 105 T CB 1.718 70.646 68.868 0.101 0.000 0.930 105 T HN 0.691 nan 8.240 nan 0.000 0.447 106 K N 3.243 123.644 120.400 0.001 0.000 2.248 106 K HA 0.499 4.815 4.320 -0.006 0.000 0.281 106 K C -1.009 175.634 176.600 0.073 0.000 1.054 106 K CA -0.535 55.758 56.287 0.010 0.000 0.903 106 K CB 0.599 33.097 32.500 -0.004 0.000 1.077 106 K HN 0.336 nan 8.250 nan 0.000 0.474 107 V N 6.350 126.344 119.914 0.134 0.000 2.370 107 V HA 0.323 4.439 4.120 -0.006 0.000 0.283 107 V C -0.498 175.666 176.094 0.116 0.000 1.023 107 V CA -0.886 61.502 62.300 0.146 0.000 0.857 107 V CB 1.123 33.092 31.823 0.243 0.000 0.985 107 V HN 0.637 nan 8.190 nan 0.000 0.443 108 I N 5.861 126.478 120.570 0.079 0.000 2.359 108 I HA 0.316 4.483 4.170 -0.006 0.000 0.284 108 I C 0.031 176.184 176.117 0.060 0.000 1.018 108 I CA -0.137 61.202 61.300 0.066 0.000 1.173 108 I CB 1.595 39.622 38.000 0.046 0.000 1.326 108 I HN 0.284 nan 8.210 nan 0.000 0.462 109 V N 6.535 126.492 119.914 0.071 0.000 2.461 109 V HA 0.280 4.396 4.120 -0.006 0.000 0.275 109 V C 0.614 176.734 176.094 0.043 0.000 1.047 109 V CA -0.596 61.740 62.300 0.060 0.000 0.955 109 V CB 0.802 32.671 31.823 0.077 0.000 0.988 109 V HN 0.380 nan 8.190 nan 0.000 0.471 110 L N 0.000 121.242 121.223 0.031 0.000 2.949 110 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 110 L CA 0.000 54.853 54.840 0.022 0.000 0.813 110 L CB 0.000 42.069 42.059 0.016 0.000 0.961 110 L HN 0.000 nan 8.230 nan 0.000 0.502