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 1gno_1_A DATA FIRST_RESID 1 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.123 63.100 0.038 0.000 0.800 1 P CB 0.000 31.721 31.700 0.036 0.000 0.726 2 Q N 1.409 121.227 119.800 0.029 0.000 2.340 2 Q HA 0.594 4.934 4.340 0.000 0.000 0.259 2 Q C -0.962 175.059 176.000 0.034 0.000 0.964 2 Q CA -0.595 55.226 55.803 0.030 0.000 0.900 2 Q CB 0.675 29.434 28.738 0.036 0.000 1.228 2 Q HN 0.378 nan 8.270 nan 0.000 0.449 3 I N 4.047 124.633 120.570 0.026 0.000 2.362 3 I HA 0.277 4.447 4.170 0.000 0.000 0.289 3 I C 0.450 176.583 176.117 0.027 0.000 0.994 3 I CA -0.900 60.417 61.300 0.029 0.000 1.158 3 I CB 1.783 39.790 38.000 0.011 0.000 1.315 3 I HN 0.658 nan 8.210 nan 0.000 0.451 4 T N 3.501 118.092 114.554 0.061 0.000 2.882 4 T HA 0.443 4.793 4.350 0.000 0.000 0.287 4 T C 0.629 175.315 174.700 -0.022 0.000 1.014 4 T CA -0.636 61.499 62.100 0.058 0.000 1.049 4 T CB 1.553 70.577 68.868 0.260 0.000 1.001 4 T HN 0.498 nan 8.240 nan 0.000 0.525 5 L N 0.052 121.137 121.223 -0.230 0.000 2.728 5 L HA 0.276 4.616 4.340 0.000 0.000 0.238 5 L C 1.424 178.096 176.870 -0.330 0.000 1.143 5 L CA -0.452 54.221 54.840 -0.278 0.000 0.937 5 L CB -0.270 41.604 42.059 -0.307 0.000 1.225 5 L HN 0.775 nan 8.230 nan 0.000 0.507 6 W N 1.019 122.314 121.300 -0.009 0.000 2.338 6 W HA -0.156 4.504 4.660 -0.001 0.000 0.304 6 W C 0.989 177.502 176.519 -0.010 0.000 1.212 6 W CA 0.217 57.557 57.345 -0.009 0.000 1.264 6 W CB -0.194 29.262 29.460 -0.006 0.000 1.142 6 W HN 0.179 nan 8.180 nan 0.000 0.512 7 Q N -0.287 119.625 119.800 0.187 0.000 2.297 7 Q HA 0.399 4.739 4.340 0.000 0.000 0.268 7 Q C -0.248 175.775 176.000 0.038 0.000 1.045 7 Q CA -0.996 54.867 55.803 0.099 0.000 0.861 7 Q CB 0.657 29.448 28.738 0.087 0.000 1.344 7 Q HN -0.076 nan 8.270 nan 0.000 0.452 8 R N 2.279 122.791 120.500 0.019 0.000 2.537 8 R HA 0.031 4.371 4.340 0.000 0.000 0.281 8 R C -1.831 174.469 176.300 -0.000 0.000 0.988 8 R CA -0.773 55.327 56.100 -0.001 0.000 1.077 8 R CB -0.174 30.125 30.300 -0.001 0.000 0.932 8 R HN 0.490 nan 8.270 nan 0.000 0.409 9 P HA 0.049 nan 4.420 nan 0.000 0.256 9 P C -0.684 176.609 177.300 -0.011 0.000 1.688 9 P CA 0.333 63.426 63.100 -0.010 0.000 1.162 9 P CB 0.170 31.857 31.700 -0.022 0.000 1.870 10 L N 3.082 124.303 121.223 -0.004 0.000 2.325 10 L HA 0.596 4.937 4.340 0.000 0.000 0.279 10 L C 0.490 177.358 176.870 -0.005 0.000 1.054 10 L CA -0.826 54.011 54.840 -0.005 0.000 0.804 10 L CB 2.001 44.059 42.059 -0.001 0.000 1.200 10 L HN 0.091 nan 8.230 nan 0.000 0.436 11 V N 1.420 121.329 119.914 -0.008 0.000 3.130 11 V HA 0.420 4.541 4.120 0.000 0.000 0.310 11 V C -0.434 175.658 176.094 -0.004 0.000 1.158 11 V CA -0.344 61.952 62.300 -0.006 0.000 1.029 11 V CB 2.864 34.677 31.823 -0.016 0.000 1.057 11 V HN 0.750 nan 8.190 nan 0.000 0.436 12 T N 4.712 119.268 114.554 0.003 0.000 2.771 12 T HA 0.608 4.959 4.350 0.000 0.000 0.291 12 T C -0.397 174.305 174.700 0.005 0.000 0.954 12 T CA -0.108 61.994 62.100 0.004 0.000 1.045 12 T CB -0.040 68.833 68.868 0.008 0.000 0.917 12 T HN 0.604 nan 8.240 nan 0.000 0.484 13 I N 1.385 121.954 120.570 -0.001 0.000 2.693 13 I HA 0.698 4.868 4.170 0.000 0.000 0.303 13 I C -0.517 175.598 176.117 -0.004 0.000 1.025 13 I CA -1.192 60.108 61.300 -0.001 0.000 1.086 13 I CB 2.041 40.036 38.000 -0.009 0.000 1.268 13 I HN 0.357 nan 8.210 nan 0.000 0.440 14 K N 5.505 125.904 120.400 -0.001 0.000 2.339 14 K HA 0.641 4.961 4.320 0.000 0.000 0.264 14 K C -1.677 174.916 176.600 -0.013 0.000 0.986 14 K CA -0.665 55.619 56.287 -0.006 0.000 0.866 14 K CB 1.829 34.329 32.500 -0.001 0.000 1.103 14 K HN 0.810 nan 8.250 nan 0.000 0.441 15 I N 2.777 123.333 120.570 -0.024 0.000 2.478 15 I HA 0.382 4.552 4.170 0.000 0.000 0.287 15 I C 0.312 176.401 176.117 -0.046 0.000 1.042 15 I CA 0.261 61.539 61.300 -0.036 0.000 1.067 15 I CB 1.652 39.623 38.000 -0.049 0.000 1.233 15 I HN 0.855 nan 8.210 nan 0.000 0.431 16 G N 4.686 113.460 108.800 -0.043 0.000 2.273 16 G HA2 -0.085 3.875 3.960 0.000 0.000 0.280 16 G HA3 -0.085 3.875 3.960 0.000 0.000 0.280 16 G C 1.049 175.930 174.900 -0.031 0.000 1.047 16 G CA 0.340 45.413 45.100 -0.045 0.000 0.869 16 G HN 2.155 nan 8.290 nan 0.000 0.502 17 G N -1.963 106.824 108.800 -0.021 0.000 2.168 17 G HA2 -0.264 3.696 3.960 0.000 0.000 0.263 17 G HA3 -0.264 3.696 3.960 0.000 0.000 0.263 17 G C 0.185 175.075 174.900 -0.017 0.000 0.977 17 G CA 1.229 46.320 45.100 -0.015 0.000 0.659 17 G HN 1.193 nan 8.290 nan 0.000 0.533 18 Q N -0.602 119.184 119.800 -0.023 0.000 2.337 18 Q HA 0.659 4.999 4.340 0.000 0.000 0.266 18 Q C 0.130 176.118 176.000 -0.020 0.000 1.023 18 Q CA -0.801 54.988 55.803 -0.023 0.000 0.829 18 Q CB 1.711 30.429 28.738 -0.032 0.000 1.306 18 Q HN 0.359 nan 8.270 nan 0.000 0.449 19 L N 2.361 123.575 121.223 -0.015 0.000 2.326 19 L HA 0.529 4.869 4.340 0.000 0.000 0.278 19 L C -0.128 176.733 176.870 -0.015 0.000 1.092 19 L CA -0.214 54.619 54.840 -0.012 0.000 0.810 19 L CB 0.528 42.582 42.059 -0.007 0.000 1.153 19 L HN 0.424 nan 8.230 nan 0.000 0.439 20 K N 1.925 122.317 120.400 -0.015 0.000 2.495 20 K HA 0.530 4.851 4.320 0.000 0.000 0.268 20 K C -1.291 175.302 176.600 -0.013 0.000 1.008 20 K CA -0.940 55.337 56.287 -0.017 0.000 0.882 20 K CB 2.548 35.034 32.500 -0.024 0.000 1.443 20 K HN 0.472 nan 8.250 nan 0.000 0.447 21 E N 0.369 120.562 120.200 -0.013 0.000 2.202 21 E HA 0.658 5.008 4.350 0.000 0.000 0.272 21 E C -1.253 175.339 176.600 -0.014 0.000 0.951 21 E CA -0.908 55.486 56.400 -0.011 0.000 0.813 21 E CB 2.016 31.711 29.700 -0.007 0.000 1.151 21 E HN 0.555 nan 8.360 nan 0.000 0.398 22 A N 1.987 124.799 122.820 -0.015 0.000 2.556 22 A HA 0.545 4.865 4.320 0.000 0.000 0.294 22 A C -1.704 175.869 177.584 -0.018 0.000 1.091 22 A CA -0.715 51.312 52.037 -0.018 0.000 0.704 22 A CB 1.185 20.173 19.000 -0.020 0.000 1.300 22 A HN 0.450 nan 8.150 nan 0.000 0.406 23 L N 1.281 122.492 121.223 -0.020 0.000 2.276 23 L HA 0.518 4.859 4.340 0.000 0.000 0.286 23 L C -0.798 176.057 176.870 -0.025 0.000 1.061 23 L CA -0.602 54.226 54.840 -0.021 0.000 0.807 23 L CB 0.714 42.760 42.059 -0.022 0.000 1.177 23 L HN 0.559 nan 8.230 nan 0.000 0.429 24 L N 5.259 126.466 121.223 -0.027 0.000 2.530 24 L HA 0.205 4.545 4.340 0.000 0.000 0.273 24 L C -0.242 176.610 176.870 -0.030 0.000 1.141 24 L CA 0.567 55.389 54.840 -0.031 0.000 0.905 24 L CB -0.307 41.732 42.059 -0.034 0.000 1.202 24 L HN 0.560 nan 8.230 nan 0.000 0.473 25 D N 1.243 121.626 120.400 -0.029 0.000 2.469 25 D HA 0.175 4.815 4.640 0.000 0.000 0.251 25 D C 1.078 177.361 176.300 -0.027 0.000 1.173 25 D CA -0.208 53.774 54.000 -0.030 0.000 0.882 25 D CB 1.304 42.086 40.800 -0.030 0.000 1.129 25 D HN 0.593 nan 8.370 nan 0.000 0.549 26 T N 0.025 114.564 114.554 -0.027 0.000 3.051 26 T HA 0.036 4.386 4.350 0.000 0.000 0.269 26 T C 1.611 176.297 174.700 -0.023 0.000 1.127 26 T CA 0.628 62.715 62.100 -0.021 0.000 1.107 26 T CB 0.069 68.926 68.868 -0.017 0.000 0.898 26 T HN 0.339 nan 8.240 nan 0.000 0.517 27 G N 0.483 109.266 108.800 -0.029 0.000 3.042 27 G HA2 0.508 4.468 3.960 0.000 0.000 0.212 27 G HA3 0.508 4.468 3.960 0.000 0.000 0.212 27 G C 0.430 175.311 174.900 -0.031 0.000 1.166 27 G CA -0.024 45.058 45.100 -0.031 0.000 0.767 27 G HN 0.769 nan 8.290 nan 0.000 0.546 28 A N 0.646 123.449 122.820 -0.028 0.000 2.249 28 A HA 0.511 4.831 4.320 0.000 0.000 0.314 28 A C 0.651 178.223 177.584 -0.019 0.000 1.290 28 A CA -0.486 51.535 52.037 -0.026 0.000 0.893 28 A CB 0.658 19.643 19.000 -0.025 0.000 1.165 28 A HN 0.067 nan 8.150 nan 0.000 0.530 29 D N 1.141 121.531 120.400 -0.017 0.000 2.224 29 D HA -0.035 4.605 4.640 0.000 0.000 0.205 29 D C 0.188 176.486 176.300 -0.003 0.000 0.965 29 D CA 1.376 55.370 54.000 -0.009 0.000 0.852 29 D CB 0.354 41.151 40.800 -0.006 0.000 0.947 29 D HN 0.662 nan 8.370 nan 0.000 0.494 30 D N -0.501 119.897 120.400 -0.004 0.000 2.553 30 D HA 0.277 4.917 4.640 0.000 0.000 0.249 30 D C -0.363 175.937 176.300 -0.000 0.000 1.062 30 D CA -0.408 53.594 54.000 0.004 0.000 1.085 30 D CB 1.512 42.319 40.800 0.012 0.000 1.350 30 D HN -0.275 nan 8.370 nan 0.000 0.575 31 T N 0.571 115.128 114.554 0.006 0.000 2.771 31 T HA 0.432 4.782 4.350 0.000 0.000 0.281 31 T C -0.650 174.052 174.700 0.003 0.000 0.982 31 T CA -0.573 61.527 62.100 0.000 0.000 0.978 31 T CB 1.250 70.119 68.868 0.002 0.000 0.930 31 T HN 0.194 nan 8.240 nan 0.000 0.447 32 V N 6.312 126.222 119.914 -0.006 0.000 2.569 32 V HA 0.677 4.797 4.120 0.000 0.000 0.301 32 V C -1.526 174.557 176.094 -0.019 0.000 1.044 32 V CA -0.802 61.494 62.300 -0.007 0.000 0.874 32 V CB 1.046 32.866 31.823 -0.005 0.000 1.002 32 V HN 0.792 nan 8.190 nan 0.000 0.424 33 L N 5.234 126.441 121.223 -0.027 0.000 2.330 33 L HA 0.655 4.995 4.340 0.000 0.000 0.271 33 L C 0.347 177.191 176.870 -0.043 0.000 1.013 33 L CA -0.897 53.919 54.840 -0.039 0.000 0.816 33 L CB 1.920 43.946 42.059 -0.055 0.000 1.287 33 L HN 0.684 nan 8.230 nan 0.000 0.435 34 E N 0.392 120.567 120.200 -0.042 0.000 2.442 34 E HA -0.005 4.345 4.350 0.000 0.000 0.260 34 E C -0.515 176.050 176.600 -0.057 0.000 1.148 34 E CA -0.494 55.880 56.400 -0.042 0.000 0.976 34 E CB 0.331 30.010 29.700 -0.036 0.000 0.967 34 E HN 0.370 nan 8.360 nan 0.000 0.454 35 E N 1.280 121.445 120.200 -0.058 0.000 2.608 35 E HA -0.029 4.321 4.350 0.000 0.000 0.259 35 E C -0.478 176.078 176.600 -0.073 0.000 0.951 35 E CA 0.788 57.145 56.400 -0.072 0.000 0.945 35 E CB 0.199 29.861 29.700 -0.063 0.000 0.916 35 E HN 0.469 nan 8.360 nan 0.000 0.477 36 M N 0.671 120.214 119.600 -0.094 0.000 2.924 36 M HA 0.464 4.944 4.480 0.000 0.000 0.271 36 M C -1.038 175.199 176.300 -0.105 0.000 1.280 36 M CA -1.001 54.244 55.300 -0.091 0.000 0.813 36 M CB 1.628 34.168 32.600 -0.101 0.000 1.658 36 M HN 0.226 nan 8.290 nan 0.000 0.467 37 S N 1.390 117.037 115.700 -0.088 0.000 2.404 37 S HA 0.703 5.173 4.470 0.000 0.000 0.309 37 S C -0.933 173.600 174.600 -0.111 0.000 1.076 37 S CA -0.605 57.551 58.200 -0.074 0.000 1.095 37 S CB 0.356 63.533 63.200 -0.039 0.000 0.972 37 S HN 0.541 nan 8.310 nan 0.000 0.484 38 L N 4.512 125.638 121.223 -0.162 0.000 2.362 38 L HA 0.693 5.033 4.340 0.000 0.000 0.275 38 L C -2.366 174.470 176.870 -0.058 0.000 0.998 38 L CA -1.918 52.772 54.840 -0.251 0.000 0.820 38 L CB 1.632 43.298 42.059 -0.654 0.000 1.270 38 L HN 0.514 nan 8.230 nan 0.000 0.415 39 P HA 0.707 nan 4.420 nan 0.000 0.288 39 P C -0.382 177.060 177.300 0.237 0.000 1.267 39 P CA -0.152 63.020 63.100 0.119 0.000 0.815 39 P CB 1.676 33.415 31.700 0.066 0.000 0.989 40 G N 1.022 109.993 108.800 0.284 0.000 2.347 40 G HA2 0.070 4.030 3.960 0.000 0.000 0.341 40 G HA3 0.070 4.030 3.960 0.000 0.000 0.341 40 G C -1.609 173.457 174.900 0.277 0.000 1.287 40 G CA -1.066 44.208 45.100 0.290 0.000 0.984 40 G HN 0.736 nan 8.290 nan 0.000 0.526 41 R N 0.111 120.686 120.500 0.126 0.000 2.407 41 R HA 0.701 5.041 4.340 0.000 0.000 0.303 41 R C -0.188 176.035 176.300 -0.129 0.000 0.981 41 R CA -0.770 55.310 56.100 -0.033 0.000 0.905 41 R CB 0.724 30.975 30.300 -0.082 0.000 1.099 41 R HN 0.766 nan 8.270 nan 0.000 0.459 42 W N 3.108 124.155 121.300 -0.422 0.000 2.844 42 W HA 0.523 5.184 4.660 0.001 0.000 0.340 42 W C -1.212 175.141 176.519 -0.276 0.000 1.093 42 W CA -1.157 55.853 57.345 -0.558 0.000 1.212 42 W CB 0.599 29.526 29.460 -0.889 0.000 1.422 42 W HN 0.215 nan 8.180 nan 0.000 0.515 43 K N 2.174 122.592 120.400 0.031 0.000 2.130 43 K HA 0.420 4.740 4.320 0.000 0.000 0.268 43 K C -2.385 174.358 176.600 0.238 0.000 0.983 43 K CA -1.869 54.422 56.287 0.006 0.000 0.893 43 K CB 1.589 34.087 32.500 -0.003 0.000 1.066 43 K HN 0.046 nan 8.250 nan 0.000 0.450 44 P HA 0.134 nan 4.420 nan 0.000 0.268 44 P C -0.557 176.834 177.300 0.152 0.000 1.205 44 P CA 0.148 63.406 63.100 0.264 0.000 0.771 44 P CB 0.667 32.478 31.700 0.184 0.000 0.858 45 K N 2.180 122.665 120.400 0.143 0.000 2.579 45 K HA 0.595 4.915 4.320 0.000 0.000 0.284 45 K C -1.646 175.016 176.600 0.104 0.000 0.990 45 K CA -0.733 55.617 56.287 0.105 0.000 0.880 45 K CB 1.506 34.065 32.500 0.099 0.000 1.488 45 K HN 0.375 nan 8.250 nan 0.000 0.425 46 M N 3.985 123.652 119.600 0.112 0.000 2.271 46 M HA 0.438 4.918 4.480 0.000 0.000 0.285 46 M C -0.553 175.855 176.300 0.180 0.000 1.059 46 M CA -0.770 54.623 55.300 0.154 0.000 0.940 46 M CB 1.828 34.539 32.600 0.185 0.000 1.636 46 M HN 0.463 nan 8.290 nan 0.000 0.460 47 I N -0.624 120.030 120.570 0.140 0.000 2.648 47 I HA 1.059 5.230 4.170 0.000 0.000 0.304 47 I C -0.028 176.038 176.117 -0.086 0.000 1.009 47 I CA -0.860 60.466 61.300 0.044 0.000 1.114 47 I CB 1.983 39.986 38.000 0.005 0.000 1.293 47 I HN 0.672 nan 8.210 nan 0.000 0.449 48 G N 1.577 110.164 108.800 -0.354 0.000 2.448 48 G HA2 0.736 4.696 3.960 0.000 0.000 0.324 48 G HA3 0.736 4.696 3.960 0.000 0.000 0.324 48 G C -0.632 174.045 174.900 -0.371 0.000 1.203 48 G CA -0.506 44.158 45.100 -0.726 0.000 0.954 48 G HN 1.061 nan 8.290 nan 0.000 0.480 49 G N -0.292 108.329 108.800 -0.298 0.000 3.214 49 G HA2 0.421 4.381 3.960 0.000 0.000 0.188 49 G HA3 0.421 4.381 3.960 0.000 0.000 0.188 49 G C 0.609 175.421 174.900 -0.147 0.000 1.126 49 G CA -0.398 44.600 45.100 -0.170 0.000 0.796 49 G HN 0.496 nan 8.290 nan 0.000 0.631 50 I N 0.468 120.982 120.570 -0.093 0.000 2.193 50 I HA 0.122 4.292 4.170 0.000 0.000 0.240 50 I C 2.403 178.489 176.117 -0.052 0.000 1.084 50 I CA 1.737 62.997 61.300 -0.067 0.000 1.365 50 I CB 0.213 38.184 38.000 -0.048 0.000 1.064 50 I HN 0.470 nan 8.210 nan 0.000 0.410 51 G N -0.439 108.339 108.800 -0.037 0.000 3.434 51 G HA2 0.533 4.493 3.960 0.000 0.000 0.258 51 G HA3 0.533 4.493 3.960 0.000 0.000 0.258 51 G C 0.301 175.205 174.900 0.007 0.000 1.128 51 G CA 0.461 45.554 45.100 -0.012 0.000 0.792 51 G HN 0.626 nan 8.290 nan 0.000 0.539 52 G N -0.611 108.179 108.800 -0.017 0.000 2.356 52 G HA2 0.292 4.253 3.960 0.000 0.000 0.266 52 G HA3 0.292 4.253 3.960 0.000 0.000 0.266 52 G C -1.699 173.162 174.900 -0.065 0.000 1.312 52 G CA -1.051 44.071 45.100 0.038 0.000 0.922 52 G HN 0.085 nan 8.290 nan 0.000 0.480 53 F N 0.915 120.866 119.950 0.003 0.000 2.495 53 F HA 0.758 5.285 4.527 -0.000 0.000 0.327 53 F C 0.799 176.602 175.800 0.005 0.000 1.103 53 F CA -0.644 57.358 58.000 0.005 0.000 0.949 53 F CB 1.925 40.929 39.000 0.007 0.000 1.142 53 F HN 0.597 nan 8.300 nan 0.000 0.457 54 I N -0.152 120.513 120.570 0.158 0.000 2.910 54 I HA 0.591 4.761 4.170 0.000 0.000 0.310 54 I C -0.931 175.252 176.117 0.111 0.000 1.043 54 I CA -1.039 60.323 61.300 0.104 0.000 1.053 54 I CB 1.893 39.921 38.000 0.046 0.000 1.242 54 I HN 0.310 nan 8.210 nan 0.000 0.452 55 K N 3.551 123.997 120.400 0.076 0.000 2.265 55 K HA 0.573 4.893 4.320 0.000 0.000 0.267 55 K C -0.874 175.754 176.600 0.046 0.000 0.994 55 K CA -0.447 55.884 56.287 0.073 0.000 0.860 55 K CB 1.732 34.272 32.500 0.067 0.000 1.099 55 K HN 0.699 nan 8.250 nan 0.000 0.448 56 V N 1.376 121.323 119.914 0.055 0.000 3.204 56 V HA 0.674 4.795 4.120 0.000 0.000 0.316 56 V C -0.515 175.597 176.094 0.030 0.000 1.160 56 V CA -1.158 61.156 62.300 0.023 0.000 1.044 56 V CB 1.775 33.620 31.823 0.037 0.000 1.136 56 V HN 0.618 nan 8.190 nan 0.000 0.455 57 R N 1.362 121.844 120.500 -0.030 0.000 2.393 57 R HA 0.473 4.813 4.340 0.000 0.000 0.315 57 R C -0.853 175.512 176.300 0.108 0.000 0.952 57 R CA -0.396 55.691 56.100 -0.022 0.000 0.842 57 R CB 1.769 31.735 30.300 -0.555 0.000 1.163 57 R HN 0.939 nan 8.270 nan 0.000 0.450 58 Q N 2.887 122.782 119.800 0.159 0.000 2.294 58 Q HA 0.223 4.563 4.340 0.000 0.000 0.257 58 Q C -1.312 174.732 176.000 0.073 0.000 0.955 58 Q CA -0.320 55.563 55.803 0.133 0.000 0.936 58 Q CB 0.659 29.460 28.738 0.106 0.000 1.188 58 Q HN 0.471 nan 8.270 nan 0.000 0.420 59 Y N 2.777 123.146 120.300 0.116 0.000 2.328 59 Y HA 0.293 4.843 4.550 0.000 0.000 0.337 59 Y C -0.255 175.687 175.900 0.071 0.000 0.966 59 Y CA -0.802 57.364 58.100 0.110 0.000 1.136 59 Y CB 1.408 39.914 38.460 0.076 0.000 1.170 59 Y HN 0.562 nan 8.280 nan 0.000 0.470 60 D N 3.422 123.931 120.400 0.181 0.000 2.217 60 D HA 0.177 4.817 4.640 0.000 0.000 0.248 60 D C -0.271 176.098 176.300 0.116 0.000 1.008 60 D CA -0.243 53.828 54.000 0.118 0.000 0.914 60 D CB 1.455 42.299 40.800 0.074 0.000 1.182 60 D HN 0.464 nan 8.370 nan 0.000 0.451 61 Q N -0.068 119.782 119.800 0.084 0.000 2.478 61 Q HA -0.151 4.189 4.340 0.000 0.000 0.286 61 Q C -0.405 175.637 176.000 0.069 0.000 1.299 61 Q CA 0.607 56.450 55.803 0.066 0.000 0.826 61 Q CB -1.676 27.097 28.738 0.058 0.000 1.199 61 Q HN 0.485 nan 8.270 nan 0.000 0.451 62 I N 0.834 121.447 120.570 0.071 0.000 2.428 62 I HA 0.249 4.419 4.170 0.000 0.000 0.289 62 I C 0.965 177.098 176.117 0.027 0.000 1.019 62 I CA -0.947 60.381 61.300 0.047 0.000 1.351 62 I CB 0.854 38.873 38.000 0.032 0.000 1.412 62 I HN 0.252 nan 8.210 nan 0.000 0.513 63 L N 8.159 129.393 121.223 0.017 0.000 2.305 63 L HA 0.582 4.922 4.340 0.000 0.000 0.281 63 L C -0.547 176.326 176.870 0.005 0.000 1.085 63 L CA 0.150 54.998 54.840 0.014 0.000 0.813 63 L CB 0.929 42.996 42.059 0.014 0.000 1.157 63 L HN 0.593 nan 8.230 nan 0.000 0.436 64 I N 3.844 124.420 120.570 0.010 0.000 2.656 64 I HA 0.423 4.593 4.170 0.000 0.000 0.292 64 I C -1.429 174.699 176.117 0.018 0.000 1.144 64 I CA -0.456 60.848 61.300 0.006 0.000 1.038 64 I CB 1.931 39.929 38.000 -0.002 0.000 1.244 64 I HN 0.832 nan 8.210 nan 0.000 0.420 65 E N 7.657 127.868 120.200 0.018 0.000 2.151 65 E HA 0.570 4.920 4.350 0.000 0.000 0.275 65 E C -1.670 174.954 176.600 0.039 0.000 0.936 65 E CA -0.583 55.840 56.400 0.037 0.000 0.777 65 E CB 1.512 31.230 29.700 0.029 0.000 1.108 65 E HN 0.620 nan 8.360 nan 0.000 0.401 66 I N 4.950 125.558 120.570 0.063 0.000 2.420 66 I HA 0.219 4.389 4.170 0.000 0.000 0.282 66 I C -0.461 175.708 176.117 0.087 0.000 1.019 66 I CA -0.827 60.493 61.300 0.034 0.000 1.130 66 I CB 1.343 39.331 38.000 -0.021 0.000 1.262 66 I HN 0.768 nan 8.210 nan 0.000 0.454 67 C N 5.605 124.954 119.300 0.082 0.000 4.300 67 C HA -0.160 4.300 4.460 0.000 0.000 0.304 67 C C 1.724 176.857 174.990 0.238 0.000 1.367 67 C CA 0.742 59.849 59.018 0.147 0.000 2.032 67 C CB -2.366 25.459 27.740 0.142 0.000 1.285 67 C HN 1.296 nan 8.230 nan 0.000 0.737 68 G N -0.909 107.967 108.800 0.126 0.000 2.284 68 G HA2 -0.295 3.665 3.960 0.000 0.000 0.261 68 G HA3 -0.295 3.665 3.960 0.000 0.000 0.261 68 G C -0.193 174.717 174.900 0.015 0.000 0.997 68 G CA 0.861 45.991 45.100 0.051 0.000 0.621 68 G HN 0.923 nan 8.290 nan 0.000 0.534 69 H N 1.647 120.718 119.070 0.001 0.000 2.819 69 H HA 0.524 5.081 4.556 0.001 0.000 0.303 69 H C 0.744 176.073 175.328 0.001 0.000 1.058 69 H CA 0.268 56.317 56.048 0.001 0.000 1.471 69 H CB 0.677 30.441 29.762 0.002 0.000 1.480 69 H HN 0.315 nan 8.280 nan 0.000 0.517 70 K N 2.075 122.527 120.400 0.086 0.000 2.218 70 K HA 0.674 4.995 4.320 0.000 0.000 0.276 70 K C -0.451 176.185 176.600 0.061 0.000 1.022 70 K CA -0.571 55.749 56.287 0.056 0.000 0.946 70 K CB 1.256 33.773 32.500 0.028 0.000 1.000 70 K HN 0.679 nan 8.250 nan 0.000 0.468 71 A N 3.256 126.102 122.820 0.044 0.000 2.520 71 A HA 0.585 4.905 4.320 0.000 0.000 0.298 71 A C -1.169 176.432 177.584 0.028 0.000 1.051 71 A CA -0.768 51.291 52.037 0.037 0.000 0.690 71 A CB 1.114 20.133 19.000 0.032 0.000 1.281 71 A HN 0.603 nan 8.150 nan 0.000 0.402 72 I N 1.670 122.256 120.570 0.026 0.000 2.433 72 I HA 0.701 4.871 4.170 0.000 0.000 0.292 72 I C 0.568 176.703 176.117 0.029 0.000 1.001 72 I CA -0.106 61.210 61.300 0.027 0.000 1.119 72 I CB 1.852 39.869 38.000 0.027 0.000 1.289 72 I HN 0.967 nan 8.210 nan 0.000 0.438 73 G N 3.798 112.618 108.800 0.033 0.000 2.554 73 G HA2 0.369 4.330 3.960 0.000 0.000 0.306 73 G HA3 0.369 4.330 3.960 0.000 0.000 0.306 73 G C -1.325 173.606 174.900 0.051 0.000 1.320 73 G CA -0.361 44.761 45.100 0.037 0.000 0.800 73 G HN 0.354 nan 8.290 nan 0.000 0.481 74 T N 0.182 114.769 114.554 0.054 0.000 2.856 74 T HA 0.556 4.906 4.350 0.000 0.000 0.292 74 T C -0.449 174.293 174.700 0.070 0.000 0.980 74 T CA -0.121 62.025 62.100 0.076 0.000 1.091 74 T CB 1.543 70.451 68.868 0.067 0.000 0.936 74 T HN 0.470 nan 8.240 nan 0.000 0.503 75 V N 4.790 124.762 119.914 0.097 0.000 2.531 75 V HA 0.413 4.533 4.120 0.000 0.000 0.301 75 V C -0.408 175.759 176.094 0.121 0.000 1.034 75 V CA -0.875 61.469 62.300 0.072 0.000 0.865 75 V CB 1.669 33.508 31.823 0.027 0.000 0.995 75 V HN 0.716 nan 8.190 nan 0.000 0.424 76 L N 5.596 126.869 121.223 0.082 0.000 2.275 76 L HA 0.643 4.983 4.340 0.000 0.000 0.288 76 L C -0.561 176.336 176.870 0.046 0.000 1.046 76 L CA -0.706 54.186 54.840 0.086 0.000 0.805 76 L CB 1.591 43.683 42.059 0.054 0.000 1.193 76 L HN 0.303 nan 8.230 nan 0.000 0.426 77 V N 2.517 122.460 119.914 0.049 0.000 2.417 77 V HA 0.927 5.047 4.120 0.000 0.000 0.291 77 V C 0.454 176.521 176.094 -0.045 0.000 1.024 77 V CA -0.135 62.154 62.300 -0.018 0.000 0.861 77 V CB 1.306 33.108 31.823 -0.034 0.000 0.985 77 V HN 1.041 nan 8.190 nan 0.000 0.436 78 G N 5.211 113.983 108.800 -0.047 0.000 2.364 78 G HA2 0.386 4.346 3.960 0.000 0.000 0.286 78 G HA3 0.386 4.346 3.960 0.000 0.000 0.286 78 G C -3.049 171.831 174.900 -0.034 0.000 1.241 78 G CA -0.348 44.724 45.100 -0.046 0.000 0.887 78 G HN 0.400 nan 8.290 nan 0.000 0.484 79 P HA 0.203 nan 4.420 nan 0.000 0.220 79 P C 0.163 177.455 177.300 -0.014 0.000 1.778 79 P CA 0.249 63.339 63.100 -0.017 0.000 0.912 79 P CB -0.042 31.653 31.700 -0.009 0.000 1.861 80 T N 1.832 116.376 114.554 -0.018 0.000 2.869 80 T HA 0.235 4.585 4.350 0.000 0.000 0.295 80 T C -1.005 173.684 174.700 -0.019 0.000 0.987 80 T CA -1.726 60.363 62.100 -0.018 0.000 1.109 80 T CB 0.565 69.421 68.868 -0.021 0.000 0.932 80 T HN 0.064 nan 8.240 nan 0.000 0.518 81 P HA 0.096 nan 4.420 nan 0.000 0.226 81 P C -0.316 176.974 177.300 -0.017 0.000 1.153 81 P CA 0.406 63.496 63.100 -0.016 0.000 0.777 81 P CB 0.085 31.776 31.700 -0.015 0.000 0.794 82 V N -0.564 119.338 119.914 -0.019 0.000 3.048 82 V HA 0.241 4.361 4.120 0.000 0.000 0.303 82 V C -0.402 175.679 176.094 -0.022 0.000 1.214 82 V CA -1.216 61.072 62.300 -0.019 0.000 0.984 82 V CB 1.920 33.732 31.823 -0.019 0.000 1.054 82 V HN -0.141 nan 8.190 nan 0.000 0.430 83 N N 2.612 121.299 118.700 -0.022 0.000 2.468 83 N HA 0.418 5.159 4.740 0.000 0.000 0.265 83 N C -0.788 174.708 175.510 -0.023 0.000 1.199 83 N CA 0.313 53.348 53.050 -0.024 0.000 0.928 83 N CB 1.102 39.574 38.487 -0.025 0.000 1.059 83 N HN 0.611 nan 8.380 nan 0.000 0.467 84 I N 3.106 123.663 120.570 -0.023 0.000 2.406 84 I HA 0.274 4.444 4.170 0.000 0.000 0.290 84 I C -0.311 175.793 176.117 -0.021 0.000 0.999 84 I CA -0.712 60.574 61.300 -0.022 0.000 1.124 84 I CB 1.612 39.599 38.000 -0.023 0.000 1.289 84 I HN 0.185 nan 8.210 nan 0.000 0.441 85 I N 5.884 126.441 120.570 -0.022 0.000 2.307 85 I HA 0.369 4.540 4.170 0.000 0.000 0.289 85 I C 0.807 176.912 176.117 -0.020 0.000 1.021 85 I CA -0.038 61.249 61.300 -0.021 0.000 1.224 85 I CB 0.439 38.424 38.000 -0.026 0.000 1.376 85 I HN 0.597 nan 8.210 nan 0.000 0.470 86 G N 5.865 114.656 108.800 -0.015 0.000 2.531 86 G HA2 0.378 4.338 3.960 0.000 0.000 0.281 86 G HA3 0.378 4.338 3.960 0.000 0.000 0.281 86 G C 0.819 175.711 174.900 -0.012 0.000 1.382 86 G CA -0.503 44.588 45.100 -0.014 0.000 1.045 86 G HN 0.571 nan 8.290 nan 0.000 0.533 87 R N 0.246 120.740 120.500 -0.010 0.000 2.237 87 R HA -0.077 4.263 4.340 0.000 0.000 0.219 87 R C 2.182 178.480 176.300 -0.003 0.000 1.080 87 R CA 1.067 57.162 56.100 -0.008 0.000 0.995 87 R CB -0.115 30.182 30.300 -0.006 0.000 0.875 87 R HN 0.631 nan 8.270 nan 0.000 0.462 88 N N 1.343 120.044 118.700 0.001 0.000 2.223 88 N HA -0.175 4.565 4.740 0.000 0.000 0.185 88 N C 1.448 176.962 175.510 0.005 0.000 1.016 88 N CA 1.397 54.451 53.050 0.006 0.000 0.863 88 N CB -0.178 38.316 38.487 0.013 0.000 0.983 88 N HN 0.303 nan 8.380 nan 0.000 0.429 89 L N -0.250 120.973 121.223 0.000 0.000 2.357 89 L HA 0.226 4.566 4.340 0.000 0.000 0.211 89 L C 2.372 179.234 176.870 -0.013 0.000 1.075 89 L CA 0.044 54.883 54.840 -0.002 0.000 0.830 89 L CB -0.182 41.874 42.059 -0.004 0.000 0.996 89 L HN -0.005 nan 8.230 nan 0.000 0.467 90 L N 0.334 121.546 121.223 -0.018 0.000 2.127 90 L HA -0.175 4.165 4.340 0.000 0.000 0.211 90 L C 2.624 179.481 176.870 -0.021 0.000 1.089 90 L CA 1.856 56.679 54.840 -0.028 0.000 0.757 90 L CB -0.858 41.186 42.059 -0.026 0.000 0.899 90 L HN 0.447 nan 8.230 nan 0.000 0.434 91 T N -4.359 110.189 114.554 -0.009 0.000 3.055 91 T HA -0.114 4.237 4.350 0.000 0.000 0.265 91 T C 1.722 176.424 174.700 0.002 0.000 1.111 91 T CA 0.478 62.576 62.100 -0.003 0.000 1.118 91 T CB 0.054 68.923 68.868 0.001 0.000 0.909 91 T HN 0.349 nan 8.240 nan 0.000 0.501 92 Q N 0.743 120.546 119.800 0.004 0.000 2.163 92 Q HA 0.168 4.508 4.340 0.000 0.000 0.198 92 Q C 2.288 178.303 176.000 0.026 0.000 0.954 92 Q CA 1.058 56.871 55.803 0.016 0.000 0.851 92 Q CB -0.163 28.585 28.738 0.018 0.000 0.928 92 Q HN 0.809 nan 8.270 nan 0.000 0.459 93 I N -3.332 117.239 120.570 0.002 0.000 3.564 93 I HA 0.278 4.448 4.170 0.000 0.000 0.294 93 I C 0.771 176.885 176.117 -0.005 0.000 1.289 93 I CA 0.670 61.967 61.300 -0.004 0.000 1.325 93 I CB -0.264 37.633 38.000 -0.172 0.000 1.039 93 I HN 0.145 nan 8.210 nan 0.000 0.474 94 G N 1.853 110.653 108.800 -0.000 0.000 2.248 94 G HA2 -0.282 3.678 3.960 0.000 0.000 0.263 94 G HA3 -0.282 3.678 3.960 0.000 0.000 0.263 94 G C 0.064 174.956 174.900 -0.012 0.000 1.082 94 G CA 0.005 45.108 45.100 0.006 0.000 0.863 94 G HN 0.740 nan 8.290 nan 0.000 0.495 95 C N 1.605 120.889 119.300 -0.027 0.000 2.365 95 C HA 0.962 5.423 4.460 0.000 0.000 0.351 95 C C 0.975 175.955 174.990 -0.016 0.000 1.240 95 C CA 0.701 59.700 59.018 -0.032 0.000 2.062 95 C CB 0.666 28.372 27.740 -0.057 0.000 2.387 95 C HN 1.175 nan 8.230 nan 0.000 0.537 96 T N 3.322 117.870 114.554 -0.009 0.000 2.888 96 T HA 0.697 5.048 4.350 0.000 0.000 0.288 96 T C -1.064 173.641 174.700 0.009 0.000 1.063 96 T CA -0.807 61.292 62.100 -0.001 0.000 1.010 96 T CB 1.417 70.284 68.868 -0.002 0.000 1.214 96 T HN 0.728 nan 8.240 nan 0.000 0.533 97 L N 1.676 122.912 121.223 0.023 0.000 2.343 97 L HA 0.583 4.924 4.340 0.000 0.000 0.278 97 L C -1.344 175.567 176.870 0.067 0.000 0.996 97 L CA -0.513 54.361 54.840 0.057 0.000 0.831 97 L CB 0.874 42.973 42.059 0.066 0.000 1.232 97 L HN 0.827 nan 8.230 nan 0.000 0.413 98 N N 5.334 124.082 118.700 0.080 0.000 2.284 98 N HA 0.831 5.571 4.740 0.000 0.000 0.300 98 N C -1.203 174.403 175.510 0.161 0.000 1.047 98 N CA -0.530 52.546 53.050 0.044 0.000 0.821 98 N CB 1.942 40.435 38.487 0.010 0.000 1.337 98 N HN 0.459 nan 8.380 nan 0.000 0.482 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574