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 1gnn_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PNNIIGRNLL 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 0.000 177.317 177.300 0.028 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 1.342 121.161 119.800 0.032 0.000 2.303 2 Q HA 0.598 4.938 4.340 0.000 0.000 0.257 2 Q C -0.937 175.085 176.000 0.037 0.000 0.941 2 Q CA -0.563 55.260 55.803 0.033 0.000 0.931 2 Q CB 0.681 29.443 28.738 0.039 0.000 1.215 2 Q HN 0.385 nan 8.270 nan 0.000 0.437 3 I N 3.846 124.434 120.570 0.030 0.000 2.378 3 I HA 0.295 4.465 4.170 0.000 0.000 0.291 3 I C 0.344 176.483 176.117 0.038 0.000 0.992 3 I CA -0.788 60.531 61.300 0.033 0.000 1.154 3 I CB 1.864 39.872 38.000 0.014 0.000 1.315 3 I HN 0.663 nan 8.210 nan 0.000 0.448 4 T N 3.552 118.147 114.554 0.069 0.000 2.934 4 T HA 0.544 4.894 4.350 0.000 0.000 0.283 4 T C 0.371 175.086 174.700 0.025 0.000 1.005 4 T CA -0.723 61.427 62.100 0.083 0.000 1.041 4 T CB 1.592 70.606 68.868 0.244 0.000 1.042 4 T HN 0.492 nan 8.240 nan 0.000 0.505 5 L N 0.454 121.597 121.223 -0.134 0.000 2.818 5 L HA 0.314 4.654 4.340 0.000 0.000 0.243 5 L C 0.978 177.686 176.870 -0.271 0.000 1.185 5 L CA -0.518 54.201 54.840 -0.202 0.000 0.988 5 L CB -0.224 41.685 42.059 -0.249 0.000 1.292 5 L HN 0.766 nan 8.230 nan 0.000 0.519 6 W N 0.808 122.102 121.300 -0.010 0.000 2.465 6 W HA -0.056 4.604 4.660 -0.001 0.000 0.268 6 W C 1.424 177.937 176.519 -0.011 0.000 1.242 6 W CA 0.082 57.420 57.345 -0.011 0.000 1.248 6 W CB 0.087 29.542 29.460 -0.008 0.000 1.118 6 W HN 0.207 nan 8.180 nan 0.000 0.587 7 Q N 0.181 120.081 119.800 0.167 0.000 2.399 7 Q HA 0.441 4.782 4.340 0.000 0.000 0.276 7 Q C -0.343 175.681 176.000 0.040 0.000 1.098 7 Q CA -1.097 54.765 55.803 0.098 0.000 0.827 7 Q CB 1.197 29.997 28.738 0.103 0.000 1.386 7 Q HN 0.036 nan 8.270 nan 0.000 0.443 8 R N 1.412 121.924 120.500 0.021 0.000 2.640 8 R HA 0.106 4.446 4.340 0.000 0.000 0.270 8 R C -1.888 174.413 176.300 0.002 0.000 1.024 8 R CA -0.851 55.250 56.100 0.001 0.000 1.085 8 R CB 0.032 30.331 30.300 -0.002 0.000 0.963 8 R HN 0.444 nan 8.270 nan 0.000 0.426 9 P HA 0.158 nan 4.420 nan 0.000 0.251 9 P C -0.881 176.414 177.300 -0.009 0.000 1.718 9 P CA 0.076 63.172 63.100 -0.006 0.000 1.119 9 P CB 0.283 31.974 31.700 -0.016 0.000 1.762 10 L N 2.954 124.176 121.223 -0.003 0.000 2.331 10 L HA 0.713 5.053 4.340 0.000 0.000 0.275 10 L C 0.259 177.126 176.870 -0.004 0.000 1.022 10 L CA -1.036 53.801 54.840 -0.005 0.000 0.812 10 L CB 2.178 44.236 42.059 -0.002 0.000 1.257 10 L HN 0.050 nan 8.230 nan 0.000 0.435 11 V N 0.697 120.606 119.914 -0.008 0.000 3.049 11 V HA 0.401 4.521 4.120 0.000 0.000 0.309 11 V C -0.411 175.680 176.094 -0.005 0.000 1.148 11 V CA -0.358 61.938 62.300 -0.007 0.000 0.990 11 V CB 2.992 34.804 31.823 -0.017 0.000 1.039 11 V HN 0.799 nan 8.190 nan 0.000 0.430 12 T N 5.900 120.454 114.554 0.001 0.000 2.817 12 T HA 0.551 4.901 4.350 0.000 0.000 0.293 12 T C -0.201 174.501 174.700 0.002 0.000 0.964 12 T CA 0.156 62.257 62.100 0.002 0.000 1.085 12 T CB 0.187 69.059 68.868 0.006 0.000 0.921 12 T HN 0.619 nan 8.240 nan 0.000 0.502 13 I N 0.130 120.698 120.570 -0.003 0.000 2.603 13 I HA 0.728 4.898 4.170 0.000 0.000 0.300 13 I C -0.436 175.678 176.117 -0.005 0.000 1.017 13 I CA -1.291 60.008 61.300 -0.003 0.000 1.098 13 I CB 1.872 39.866 38.000 -0.010 0.000 1.279 13 I HN 0.340 nan 8.210 nan 0.000 0.437 14 K N 6.201 126.600 120.400 -0.002 0.000 2.293 14 K HA 0.646 4.966 4.320 0.000 0.000 0.267 14 K C -1.499 175.093 176.600 -0.013 0.000 1.010 14 K CA -0.551 55.732 56.287 -0.006 0.000 0.875 14 K CB 1.402 33.901 32.500 -0.001 0.000 1.106 14 K HN 0.812 nan 8.250 nan 0.000 0.450 15 I N 3.335 123.891 120.570 -0.024 0.000 2.512 15 I HA 0.408 4.578 4.170 0.000 0.000 0.287 15 I C 0.250 176.338 176.117 -0.048 0.000 1.069 15 I CA 0.136 61.414 61.300 -0.037 0.000 1.056 15 I CB 1.561 39.533 38.000 -0.048 0.000 1.229 15 I HN 0.851 nan 8.210 nan 0.000 0.429 16 G N 4.810 113.582 108.800 -0.047 0.000 2.323 16 G HA2 -0.067 3.893 3.960 0.000 0.000 0.292 16 G HA3 -0.067 3.893 3.960 0.000 0.000 0.292 16 G C 1.000 175.879 174.900 -0.035 0.000 1.040 16 G CA 0.380 45.451 45.100 -0.050 0.000 0.942 16 G HN 2.137 nan 8.290 nan 0.000 0.506 17 G N -2.050 106.736 108.800 -0.024 0.000 2.143 17 G HA2 -0.179 3.781 3.960 0.000 0.000 0.248 17 G HA3 -0.179 3.781 3.960 0.000 0.000 0.248 17 G C 0.058 174.947 174.900 -0.018 0.000 0.991 17 G CA 1.105 46.195 45.100 -0.017 0.000 0.689 17 G HN 1.317 nan 8.290 nan 0.000 0.522 18 Q N -0.870 118.916 119.800 -0.022 0.000 2.331 18 Q HA 0.669 5.009 4.340 0.000 0.000 0.272 18 Q C -0.183 175.805 176.000 -0.020 0.000 1.062 18 Q CA -0.823 54.967 55.803 -0.022 0.000 0.806 18 Q CB 2.100 30.820 28.738 -0.031 0.000 1.312 18 Q HN 0.274 nan 8.270 nan 0.000 0.431 19 L N 2.249 123.463 121.223 -0.015 0.000 2.289 19 L HA 0.581 4.921 4.340 0.000 0.000 0.285 19 L C -0.375 176.487 176.870 -0.014 0.000 1.049 19 L CA -0.411 54.422 54.840 -0.012 0.000 0.804 19 L CB 1.001 43.056 42.059 -0.007 0.000 1.195 19 L HN 0.427 nan 8.230 nan 0.000 0.428 20 K N 1.570 121.962 120.400 -0.014 0.000 2.509 20 K HA 0.485 4.805 4.320 0.000 0.000 0.266 20 K C -1.283 175.310 176.600 -0.012 0.000 0.987 20 K CA -0.705 55.573 56.287 -0.015 0.000 0.868 20 K CB 2.455 34.943 32.500 -0.021 0.000 1.421 20 K HN 0.405 nan 8.250 nan 0.000 0.444 21 E N 0.319 120.512 120.200 -0.012 0.000 2.202 21 E HA 0.753 5.103 4.350 0.000 0.000 0.272 21 E C -1.415 175.177 176.600 -0.013 0.000 0.951 21 E CA -0.870 55.524 56.400 -0.010 0.000 0.813 21 E CB 1.867 31.563 29.700 -0.007 0.000 1.151 21 E HN 0.547 nan 8.360 nan 0.000 0.398 22 A N 2.864 125.676 122.820 -0.013 0.000 2.572 22 A HA 0.531 4.851 4.320 0.000 0.000 0.295 22 A C -1.582 175.992 177.584 -0.016 0.000 1.072 22 A CA -0.657 51.370 52.037 -0.016 0.000 0.691 22 A CB 1.023 20.013 19.000 -0.018 0.000 1.291 22 A HN 0.584 nan 8.150 nan 0.000 0.404 23 L N 1.385 122.597 121.223 -0.018 0.000 2.312 23 L HA 0.390 4.730 4.340 0.000 0.000 0.281 23 L C -0.961 175.896 176.870 -0.022 0.000 1.070 23 L CA -0.917 53.911 54.840 -0.019 0.000 0.805 23 L CB 1.181 43.228 42.059 -0.020 0.000 1.174 23 L HN 0.624 nan 8.230 nan 0.000 0.434 24 L N 4.254 125.463 121.223 -0.025 0.000 2.325 24 L HA 0.240 4.580 4.340 0.000 0.000 0.284 24 L C -0.315 176.538 176.870 -0.028 0.000 1.089 24 L CA 0.332 55.156 54.840 -0.028 0.000 0.836 24 L CB 0.359 42.400 42.059 -0.031 0.000 1.184 24 L HN 0.407 nan 8.230 nan 0.000 0.444 25 D N 1.276 121.660 120.400 -0.027 0.000 2.446 25 D HA 0.167 4.807 4.640 0.000 0.000 0.251 25 D C 1.134 177.419 176.300 -0.025 0.000 1.137 25 D CA -0.141 53.843 54.000 -0.027 0.000 0.890 25 D CB 1.181 41.965 40.800 -0.026 0.000 1.071 25 D HN 0.603 nan 8.370 nan 0.000 0.528 26 T N -0.310 114.229 114.554 -0.025 0.000 3.113 26 T HA 0.042 4.392 4.350 0.000 0.000 0.263 26 T C 1.600 176.288 174.700 -0.021 0.000 1.143 26 T CA 0.523 62.611 62.100 -0.020 0.000 1.090 26 T CB 0.145 69.003 68.868 -0.017 0.000 0.922 26 T HN 0.300 nan 8.240 nan 0.000 0.521 27 G N 0.396 109.180 108.800 -0.027 0.000 3.088 27 G HA2 0.534 4.494 3.960 0.000 0.000 0.217 27 G HA3 0.534 4.494 3.960 0.000 0.000 0.217 27 G C 0.387 175.269 174.900 -0.029 0.000 1.159 27 G CA 0.002 45.084 45.100 -0.030 0.000 0.760 27 G HN 0.781 nan 8.290 nan 0.000 0.550 28 A N 0.430 123.235 122.820 -0.025 0.000 2.288 28 A HA 0.554 4.874 4.320 0.000 0.000 0.320 28 A C 0.492 178.067 177.584 -0.015 0.000 1.217 28 A CA -0.521 51.502 52.037 -0.023 0.000 0.840 28 A CB 0.943 19.931 19.000 -0.021 0.000 1.179 28 A HN 0.045 nan 8.150 nan 0.000 0.504 29 D N 0.902 121.294 120.400 -0.012 0.000 2.277 29 D HA 0.002 4.642 4.640 0.000 0.000 0.208 29 D C -0.033 176.268 176.300 0.002 0.000 0.962 29 D CA 1.240 55.238 54.000 -0.004 0.000 0.865 29 D CB 0.387 41.187 40.800 -0.001 0.000 0.939 29 D HN 0.619 nan 8.370 nan 0.000 0.510 30 D N -0.327 120.074 120.400 0.002 0.000 2.497 30 D HA 0.281 4.921 4.640 0.000 0.000 0.243 30 D C -0.373 175.930 176.300 0.005 0.000 1.039 30 D CA -0.347 53.658 54.000 0.009 0.000 1.052 30 D CB 1.740 42.551 40.800 0.018 0.000 1.344 30 D HN -0.278 nan 8.370 nan 0.000 0.553 31 T N 0.539 115.100 114.554 0.011 0.000 2.758 31 T HA 0.433 4.784 4.350 0.000 0.000 0.285 31 T C -0.522 174.185 174.700 0.012 0.000 0.981 31 T CA -0.571 61.533 62.100 0.007 0.000 0.965 31 T CB 1.156 70.029 68.868 0.009 0.000 0.927 31 T HN 0.171 nan 8.240 nan 0.000 0.448 32 V N 6.136 126.051 119.914 0.002 0.000 2.638 32 V HA 0.696 4.816 4.120 0.000 0.000 0.306 32 V C -1.475 174.612 176.094 -0.010 0.000 1.052 32 V CA -0.838 61.463 62.300 0.002 0.000 0.885 32 V CB 1.269 33.094 31.823 0.004 0.000 0.999 32 V HN 0.804 nan 8.190 nan 0.000 0.424 33 L N 5.685 126.898 121.223 -0.016 0.000 2.333 33 L HA 0.627 4.967 4.340 0.000 0.000 0.269 33 L C 0.393 177.244 176.870 -0.031 0.000 1.010 33 L CA -0.830 53.993 54.840 -0.028 0.000 0.818 33 L CB 2.032 44.066 42.059 -0.043 0.000 1.306 33 L HN 0.807 nan 8.230 nan 0.000 0.430 34 E N 0.663 120.844 120.200 -0.032 0.000 2.425 34 E HA -0.006 4.344 4.350 0.000 0.000 0.258 34 E C -0.450 176.124 176.600 -0.045 0.000 1.151 34 E CA -0.672 55.709 56.400 -0.033 0.000 0.958 34 E CB 0.613 30.296 29.700 -0.028 0.000 0.968 34 E HN 0.427 nan 8.360 nan 0.000 0.451 35 E N 1.411 121.583 120.200 -0.046 0.000 2.765 35 E HA -0.068 4.282 4.350 0.000 0.000 0.256 35 E C -0.347 176.217 176.600 -0.061 0.000 0.935 35 E CA 0.880 57.245 56.400 -0.059 0.000 0.954 35 E CB 0.105 29.774 29.700 -0.052 0.000 0.908 35 E HN 0.517 nan 8.360 nan 0.000 0.500 36 M N 1.270 120.823 119.600 -0.079 0.000 2.813 36 M HA 0.458 4.938 4.480 0.000 0.000 0.270 36 M C -1.031 175.210 176.300 -0.097 0.000 1.267 36 M CA -1.004 54.247 55.300 -0.083 0.000 0.822 36 M CB 1.745 34.288 32.600 -0.096 0.000 1.671 36 M HN 0.288 nan 8.290 nan 0.000 0.468 37 S N 1.678 117.327 115.700 -0.085 0.000 2.420 37 S HA 0.692 5.162 4.470 0.000 0.000 0.313 37 S C -1.062 173.470 174.600 -0.112 0.000 1.079 37 S CA -0.595 57.561 58.200 -0.073 0.000 1.104 37 S CB 0.709 63.885 63.200 -0.039 0.000 0.969 37 S HN 0.572 nan 8.310 nan 0.000 0.471 38 L N 4.775 125.905 121.223 -0.155 0.000 2.365 38 L HA 0.692 5.032 4.340 0.000 0.000 0.273 38 L C -2.130 174.702 176.870 -0.063 0.000 1.000 38 L CA -2.037 52.655 54.840 -0.247 0.000 0.819 38 L CB 1.385 43.023 42.059 -0.701 0.000 1.284 38 L HN 0.626 nan 8.230 nan 0.000 0.418 39 P HA 0.558 nan 4.420 nan 0.000 0.275 39 P C -0.104 177.302 177.300 0.176 0.000 1.228 39 P CA 0.082 63.226 63.100 0.073 0.000 0.786 39 P CB 1.236 32.961 31.700 0.041 0.000 0.927 40 G N 0.933 109.871 108.800 0.230 0.000 2.362 40 G HA2 -0.009 3.951 3.960 0.000 0.000 0.517 40 G HA3 -0.009 3.951 3.960 0.000 0.000 0.517 40 G C -1.222 173.863 174.900 0.309 0.000 1.256 40 G CA -0.938 44.327 45.100 0.274 0.000 1.027 40 G HN 0.743 nan 8.290 nan 0.000 0.491 41 R N -0.278 120.338 120.500 0.193 0.000 2.573 41 R HA 0.799 5.139 4.340 0.000 0.000 0.272 41 R C -0.305 175.958 176.300 -0.062 0.000 1.009 41 R CA -0.277 55.848 56.100 0.041 0.000 1.059 41 R CB 0.823 31.104 30.300 -0.031 0.000 1.112 41 R HN 0.916 nan 8.270 nan 0.000 0.517 42 W N 1.649 122.738 121.300 -0.352 0.000 3.372 42 W HA 0.449 5.110 4.660 0.000 0.000 0.315 42 W C -1.552 174.800 176.519 -0.278 0.000 1.223 42 W CA -0.928 56.090 57.345 -0.546 0.000 1.202 42 W CB 0.661 29.573 29.460 -0.913 0.000 1.367 42 W HN 0.270 nan 8.180 nan 0.000 0.531 43 K N 3.362 123.752 120.400 -0.015 0.000 2.130 43 K HA 0.413 4.733 4.320 0.000 0.000 0.268 43 K C -2.277 174.449 176.600 0.210 0.000 0.983 43 K CA -1.733 54.525 56.287 -0.048 0.000 0.893 43 K CB 1.995 34.475 32.500 -0.033 0.000 1.066 43 K HN 0.091 nan 8.250 nan 0.000 0.450 44 P HA 0.080 nan 4.420 nan 0.000 0.271 44 P C -0.693 176.700 177.300 0.155 0.000 1.218 44 P CA 0.005 63.286 63.100 0.301 0.000 0.780 44 P CB 0.676 32.500 31.700 0.207 0.000 0.901 45 K N 1.429 121.914 120.400 0.142 0.000 2.607 45 K HA 0.618 4.938 4.320 0.000 0.000 0.287 45 K C -1.775 174.885 176.600 0.101 0.000 0.996 45 K CA -0.861 55.486 56.287 0.100 0.000 0.876 45 K CB 1.332 33.885 32.500 0.089 0.000 1.496 45 K HN 0.274 nan 8.250 nan 0.000 0.415 46 M N 3.200 122.866 119.600 0.110 0.000 2.259 46 M HA 0.459 4.939 4.480 0.000 0.000 0.304 46 M C -0.888 175.536 176.300 0.205 0.000 1.019 46 M CA -0.734 54.660 55.300 0.156 0.000 0.922 46 M CB 1.775 34.458 32.600 0.139 0.000 1.600 46 M HN 0.596 nan 8.290 nan 0.000 0.433 47 I N -0.403 120.279 120.570 0.187 0.000 2.910 47 I HA 1.046 5.216 4.170 0.000 0.000 0.310 47 I C 0.114 176.222 176.117 -0.016 0.000 1.043 47 I CA -0.932 60.427 61.300 0.099 0.000 1.053 47 I CB 1.939 39.958 38.000 0.031 0.000 1.242 47 I HN 0.635 nan 8.210 nan 0.000 0.452 48 G N 0.547 109.206 108.800 -0.234 0.000 2.482 48 G HA2 0.760 4.720 3.960 0.000 0.000 0.317 48 G HA3 0.760 4.720 3.960 0.000 0.000 0.317 48 G C -0.723 173.982 174.900 -0.325 0.000 1.241 48 G CA -0.505 44.223 45.100 -0.619 0.000 0.967 48 G HN 1.067 nan 8.290 nan 0.000 0.482 49 G N -0.266 108.357 108.800 -0.295 0.000 3.003 49 G HA2 0.421 4.381 3.960 0.000 0.000 0.243 49 G HA3 0.421 4.381 3.960 0.000 0.000 0.243 49 G C 0.281 175.091 174.900 -0.150 0.000 1.176 49 G CA -0.305 44.695 45.100 -0.166 0.000 0.812 49 G HN 0.469 nan 8.290 nan 0.000 0.584 50 I N 0.815 121.328 120.570 -0.095 0.000 2.277 50 I HA 0.181 4.351 4.170 0.000 0.000 0.243 50 I C 2.412 178.492 176.117 -0.060 0.000 1.094 50 I CA 1.919 63.176 61.300 -0.072 0.000 1.393 50 I CB 0.041 38.010 38.000 -0.051 0.000 1.078 50 I HN 0.485 nan 8.210 nan 0.000 0.417 51 G N -0.904 107.869 108.800 -0.046 0.000 3.605 51 G HA2 0.551 4.511 3.960 0.000 0.000 0.277 51 G HA3 0.551 4.511 3.960 0.000 0.000 0.277 51 G C 0.496 175.393 174.900 -0.004 0.000 1.093 51 G CA 0.378 45.466 45.100 -0.021 0.000 0.821 51 G HN 0.712 nan 8.290 nan 0.000 0.532 52 G N -0.424 108.355 108.800 -0.035 0.000 2.247 52 G HA2 0.192 4.152 3.960 0.000 0.000 0.229 52 G HA3 0.192 4.152 3.960 0.000 0.000 0.229 52 G C -1.485 173.369 174.900 -0.076 0.000 1.345 52 G CA -1.032 44.073 45.100 0.009 0.000 1.100 52 G HN 0.203 nan 8.290 nan 0.000 0.473 53 F N 0.944 120.895 119.950 0.002 0.000 2.540 53 F HA 0.741 5.268 4.527 -0.000 0.000 0.317 53 F C 0.681 176.484 175.800 0.005 0.000 1.104 53 F CA -0.665 57.337 58.000 0.004 0.000 0.913 53 F CB 2.029 41.033 39.000 0.006 0.000 1.170 53 F HN 0.624 nan 8.300 nan 0.000 0.450 54 I N 0.005 120.680 120.570 0.176 0.000 2.750 54 I HA 0.594 4.764 4.170 0.000 0.000 0.308 54 I C -0.789 175.399 176.117 0.118 0.000 1.016 54 I CA -1.002 60.364 61.300 0.110 0.000 1.098 54 I CB 1.592 39.625 38.000 0.054 0.000 1.279 54 I HN 0.258 nan 8.210 nan 0.000 0.454 55 K N 4.001 124.449 120.400 0.081 0.000 2.234 55 K HA 0.553 4.873 4.320 0.000 0.000 0.277 55 K C -0.662 175.966 176.600 0.047 0.000 1.038 55 K CA -0.329 56.001 56.287 0.071 0.000 0.888 55 K CB 1.751 34.288 32.500 0.060 0.000 1.091 55 K HN 0.681 nan 8.250 nan 0.000 0.467 56 V N 1.014 120.961 119.914 0.054 0.000 3.155 56 V HA 0.651 4.771 4.120 0.000 0.000 0.313 56 V C -0.517 175.594 176.094 0.028 0.000 1.162 56 V CA -1.353 60.959 62.300 0.020 0.000 1.048 56 V CB 1.836 33.681 31.823 0.038 0.000 1.092 56 V HN 0.633 nan 8.190 nan 0.000 0.447 57 R N 1.132 121.609 120.500 -0.038 0.000 2.445 57 R HA 0.583 4.923 4.340 0.000 0.000 0.308 57 R C -0.694 175.661 176.300 0.091 0.000 0.961 57 R CA -0.558 55.553 56.100 0.017 0.000 0.862 57 R CB 1.659 31.649 30.300 -0.517 0.000 1.144 57 R HN 0.901 nan 8.270 nan 0.000 0.447 58 Q N 1.793 121.667 119.800 0.123 0.000 2.205 58 Q HA 0.441 4.781 4.340 0.000 0.000 0.249 58 Q C -1.098 174.890 176.000 -0.021 0.000 0.948 58 Q CA -0.762 55.104 55.803 0.105 0.000 0.895 58 Q CB 1.436 30.233 28.738 0.099 0.000 1.249 58 Q HN 0.475 nan 8.270 nan 0.000 0.458 59 Y N -0.086 120.282 120.300 0.112 0.000 2.406 59 Y HA 0.346 4.896 4.550 -0.000 0.000 0.340 59 Y C -0.894 175.046 175.900 0.066 0.000 0.975 59 Y CA -0.941 57.221 58.100 0.103 0.000 1.056 59 Y CB 2.136 40.642 38.460 0.077 0.000 1.210 59 Y HN 0.605 nan 8.280 nan 0.000 0.448 60 D N 2.899 123.418 120.400 0.199 0.000 2.252 60 D HA 0.211 4.851 4.640 0.000 0.000 0.245 60 D C -0.269 176.099 176.300 0.114 0.000 1.009 60 D CA -0.324 53.750 54.000 0.122 0.000 0.870 60 D CB 1.717 42.563 40.800 0.078 0.000 1.251 60 D HN 0.494 nan 8.370 nan 0.000 0.460 61 Q N 0.479 120.327 119.800 0.081 0.000 2.478 61 Q HA -0.147 4.193 4.340 0.000 0.000 0.286 61 Q C -0.690 175.349 176.000 0.065 0.000 1.299 61 Q CA 0.575 56.417 55.803 0.064 0.000 0.826 61 Q CB -0.849 27.924 28.738 0.058 0.000 1.199 61 Q HN 0.478 nan 8.270 nan 0.000 0.451 62 I N 1.080 121.688 120.570 0.064 0.000 2.342 62 I HA 0.191 4.361 4.170 0.000 0.000 0.291 62 I C 0.853 176.982 176.117 0.020 0.000 1.010 62 I CA -0.844 60.478 61.300 0.036 0.000 1.308 62 I CB 0.822 38.830 38.000 0.014 0.000 1.400 62 I HN 0.152 nan 8.210 nan 0.000 0.488 63 L N 8.255 129.485 121.223 0.012 0.000 2.360 63 L HA 0.447 4.787 4.340 0.000 0.000 0.276 63 L C -0.437 176.433 176.870 0.001 0.000 1.121 63 L CA 0.352 55.197 54.840 0.010 0.000 0.845 63 L CB 0.567 42.632 42.059 0.009 0.000 1.143 63 L HN 0.567 nan 8.230 nan 0.000 0.452 64 I N 4.130 124.704 120.570 0.007 0.000 2.534 64 I HA 0.401 4.571 4.170 0.000 0.000 0.288 64 I C -1.153 174.973 176.117 0.015 0.000 1.077 64 I CA -0.476 60.826 61.300 0.003 0.000 1.051 64 I CB 1.744 39.742 38.000 -0.002 0.000 1.234 64 I HN 0.781 nan 8.210 nan 0.000 0.425 65 E N 7.775 127.985 120.200 0.016 0.000 2.133 65 E HA 0.534 4.884 4.350 0.000 0.000 0.274 65 E C -1.580 175.040 176.600 0.034 0.000 0.930 65 E CA -0.503 55.916 56.400 0.033 0.000 0.770 65 E CB 1.241 30.957 29.700 0.026 0.000 1.104 65 E HN 0.609 nan 8.360 nan 0.000 0.403 66 I N 4.935 125.536 120.570 0.051 0.000 2.382 66 I HA 0.215 4.385 4.170 0.000 0.000 0.285 66 I C -0.431 175.717 176.117 0.052 0.000 1.007 66 I CA -0.796 60.518 61.300 0.024 0.000 1.142 66 I CB 1.513 39.503 38.000 -0.016 0.000 1.289 66 I HN 0.754 nan 8.210 nan 0.000 0.453 67 C N 6.246 125.574 119.300 0.047 0.000 3.727 67 C HA -0.167 4.293 4.460 0.000 0.000 0.293 67 C C 1.761 176.881 174.990 0.216 0.000 1.339 67 C CA 0.868 59.941 59.018 0.092 0.000 2.150 67 C CB -2.269 25.490 27.740 0.031 0.000 1.383 67 C HN 1.301 nan 8.230 nan 0.000 0.614 68 G N 0.445 109.325 108.800 0.132 0.000 2.353 68 G HA2 -0.296 3.664 3.960 0.000 0.000 0.258 68 G HA3 -0.296 3.664 3.960 0.000 0.000 0.258 68 G C -0.145 174.809 174.900 0.089 0.000 1.013 68 G CA 1.010 46.166 45.100 0.092 0.000 0.622 68 G HN 1.005 nan 8.290 nan 0.000 0.535 69 H N 0.682 119.753 119.070 0.001 0.000 2.548 69 H HA 0.662 5.219 4.556 0.000 0.000 0.331 69 H C 0.436 175.764 175.328 0.001 0.000 1.093 69 H CA -0.074 55.975 56.048 0.002 0.000 1.367 69 H CB 1.150 30.914 29.762 0.003 0.000 1.455 69 H HN 0.206 nan 8.280 nan 0.000 0.519 70 K N 1.421 121.881 120.400 0.100 0.000 2.205 70 K HA 0.699 5.019 4.320 0.000 0.000 0.279 70 K C -0.771 175.864 176.600 0.059 0.000 1.027 70 K CA -0.360 55.963 56.287 0.060 0.000 0.932 70 K CB 1.050 33.569 32.500 0.032 0.000 1.032 70 K HN 0.775 nan 8.250 nan 0.000 0.466 71 A N 3.197 126.042 122.820 0.042 0.000 2.556 71 A HA 0.756 5.077 4.320 0.000 0.000 0.294 71 A C -1.636 175.964 177.584 0.027 0.000 1.091 71 A CA -0.713 51.345 52.037 0.035 0.000 0.704 71 A CB 1.032 20.051 19.000 0.032 0.000 1.300 71 A HN 0.697 nan 8.150 nan 0.000 0.406 72 I N 0.386 120.972 120.570 0.026 0.000 2.569 72 I HA 0.736 4.906 4.170 0.000 0.000 0.290 72 I C 0.129 176.263 176.117 0.029 0.000 1.088 72 I CA 0.407 61.723 61.300 0.027 0.000 1.047 72 I CB 2.047 40.062 38.000 0.026 0.000 1.237 72 I HN 1.202 nan 8.210 nan 0.000 0.421 73 G N 3.515 112.336 108.800 0.034 0.000 2.490 73 G HA2 0.315 4.276 3.960 0.000 0.000 0.308 73 G HA3 0.315 4.276 3.960 0.000 0.000 0.308 73 G C -1.421 173.512 174.900 0.055 0.000 1.286 73 G CA -0.544 44.579 45.100 0.039 0.000 0.825 73 G HN 0.406 nan 8.290 nan 0.000 0.479 74 T N 0.325 114.914 114.554 0.058 0.000 2.817 74 T HA 0.541 4.891 4.350 0.000 0.000 0.293 74 T C -0.371 174.375 174.700 0.077 0.000 0.964 74 T CA -0.078 62.070 62.100 0.080 0.000 1.085 74 T CB 1.483 70.391 68.868 0.067 0.000 0.921 74 T HN 0.480 nan 8.240 nan 0.000 0.502 75 V N 4.999 124.978 119.914 0.107 0.000 2.487 75 V HA 0.404 4.524 4.120 0.000 0.000 0.298 75 V C -0.253 175.920 176.094 0.132 0.000 1.028 75 V CA -0.885 61.464 62.300 0.081 0.000 0.860 75 V CB 1.662 33.505 31.823 0.034 0.000 0.991 75 V HN 0.725 nan 8.190 nan 0.000 0.427 76 L N 5.585 126.863 121.223 0.091 0.000 2.276 76 L HA 0.579 4.919 4.340 0.000 0.000 0.286 76 L C -0.483 176.427 176.870 0.067 0.000 1.061 76 L CA -0.588 54.309 54.840 0.096 0.000 0.807 76 L CB 1.574 43.669 42.059 0.060 0.000 1.177 76 L HN 0.314 nan 8.230 nan 0.000 0.429 77 V N 2.710 122.670 119.914 0.076 0.000 2.459 77 V HA 0.913 5.033 4.120 0.000 0.000 0.295 77 V C 0.476 176.553 176.094 -0.029 0.000 1.029 77 V CA -0.114 62.192 62.300 0.009 0.000 0.874 77 V CB 1.365 33.191 31.823 0.005 0.000 0.985 77 V HN 1.039 nan 8.190 nan 0.000 0.438 78 G N 5.415 114.193 108.800 -0.036 0.000 2.348 78 G HA2 0.391 4.351 3.960 0.000 0.000 0.296 78 G HA3 0.391 4.351 3.960 0.000 0.000 0.296 78 G C -3.086 171.797 174.900 -0.028 0.000 1.258 78 G CA -0.392 44.685 45.100 -0.040 0.000 0.868 78 G HN 0.393 nan 8.290 nan 0.000 0.488 79 P HA 0.217 nan 4.420 nan 0.000 0.214 79 P C 0.336 177.630 177.300 -0.009 0.000 1.807 79 P CA 0.146 63.239 63.100 -0.013 0.000 0.921 79 P CB -0.001 31.694 31.700 -0.008 0.000 1.835 80 T N 1.833 116.380 114.554 -0.012 0.000 2.898 80 T HA 0.188 4.538 4.350 0.000 0.000 0.301 80 T C -0.860 173.832 174.700 -0.014 0.000 1.049 80 T CA -1.490 60.602 62.100 -0.013 0.000 1.095 80 T CB 0.370 69.229 68.868 -0.015 0.000 0.976 80 T HN 0.091 nan 8.240 nan 0.000 0.539 81 P HA 0.070 nan 4.420 nan 0.000 0.225 81 P C -0.140 177.152 177.300 -0.015 0.000 1.156 81 P CA 0.629 63.721 63.100 -0.013 0.000 0.787 81 P CB 0.239 31.931 31.700 -0.013 0.000 0.802 82 N N -0.797 117.893 118.700 -0.016 0.000 2.329 82 N HA 0.203 4.943 4.740 0.000 0.000 0.282 82 N C -0.851 174.648 175.510 -0.018 0.000 1.198 82 N CA -0.701 52.339 53.050 -0.017 0.000 0.790 82 N CB 1.058 39.535 38.487 -0.017 0.000 1.579 82 N HN -0.217 nan 8.380 nan 0.000 0.475 83 N N 1.087 119.776 118.700 -0.019 0.000 2.468 83 N HA 0.202 4.942 4.740 0.000 0.000 0.265 83 N C -0.920 174.579 175.510 -0.019 0.000 1.199 83 N CA 0.500 53.538 53.050 -0.020 0.000 0.928 83 N CB 0.416 38.891 38.487 -0.021 0.000 1.059 83 N HN 0.417 nan 8.380 nan 0.000 0.467 84 I N 3.467 124.026 120.570 -0.018 0.000 2.382 84 I HA 0.245 4.415 4.170 0.000 0.000 0.286 84 I C -0.450 175.658 176.117 -0.016 0.000 1.002 84 I CA -0.690 60.599 61.300 -0.018 0.000 1.135 84 I CB 1.340 39.329 38.000 -0.017 0.000 1.288 84 I HN 0.187 nan 8.210 nan 0.000 0.448 85 I N 6.365 126.924 120.570 -0.018 0.000 2.306 85 I HA 0.364 4.534 4.170 0.000 0.000 0.288 85 I C 0.843 176.951 176.117 -0.016 0.000 1.036 85 I CA -0.062 61.227 61.300 -0.017 0.000 1.221 85 I CB 0.404 38.391 38.000 -0.022 0.000 1.385 85 I HN 0.544 nan 8.210 nan 0.000 0.472 86 G N 5.785 114.578 108.800 -0.011 0.000 2.568 86 G HA2 0.407 4.367 3.960 0.000 0.000 0.293 86 G HA3 0.407 4.367 3.960 0.000 0.000 0.293 86 G C 0.837 175.732 174.900 -0.008 0.000 1.347 86 G CA -0.548 44.546 45.100 -0.011 0.000 1.039 86 G HN 0.565 nan 8.290 nan 0.000 0.523 87 R N 0.159 120.656 120.500 -0.007 0.000 2.189 87 R HA -0.101 4.239 4.340 0.000 0.000 0.223 87 R C 2.153 178.454 176.300 0.001 0.000 1.092 87 R CA 1.244 57.342 56.100 -0.004 0.000 0.989 87 R CB -0.127 30.171 30.300 -0.002 0.000 0.876 87 R HN 0.637 nan 8.270 nan 0.000 0.457 88 N N 1.134 119.837 118.700 0.005 0.000 2.289 88 N HA -0.171 4.569 4.740 0.000 0.000 0.184 88 N C 1.441 176.957 175.510 0.009 0.000 1.016 88 N CA 1.311 54.367 53.050 0.010 0.000 0.872 88 N CB -0.154 38.343 38.487 0.016 0.000 0.973 88 N HN 0.312 nan 8.380 nan 0.000 0.433 89 L N -0.325 120.900 121.223 0.004 0.000 2.500 89 L HA 0.246 4.586 4.340 0.000 0.000 0.219 89 L C 2.296 179.162 176.870 -0.008 0.000 1.057 89 L CA -0.013 54.828 54.840 0.002 0.000 0.854 89 L CB -0.084 41.975 42.059 0.000 0.000 1.078 89 L HN -0.024 nan 8.230 nan 0.000 0.480 90 L N 0.302 121.517 121.223 -0.013 0.000 2.079 90 L HA -0.199 4.141 4.340 0.000 0.000 0.210 90 L C 2.688 179.549 176.870 -0.014 0.000 1.081 90 L CA 2.033 56.860 54.840 -0.022 0.000 0.752 90 L CB -0.995 41.052 42.059 -0.021 0.000 0.896 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -4.076 110.476 114.554 -0.004 0.000 2.995 91 T HA -0.158 4.192 4.350 0.000 0.000 0.269 91 T C 1.729 176.433 174.700 0.007 0.000 1.091 91 T CA 0.663 62.764 62.100 0.002 0.000 1.128 91 T CB -0.064 68.807 68.868 0.005 0.000 0.891 91 T HN 0.368 nan 8.240 nan 0.000 0.492 92 Q N 0.730 120.535 119.800 0.009 0.000 2.187 92 Q HA 0.151 4.492 4.340 0.000 0.000 0.199 92 Q C 2.228 178.248 176.000 0.032 0.000 0.957 92 Q CA 1.139 56.954 55.803 0.020 0.000 0.857 92 Q CB -0.231 28.520 28.738 0.022 0.000 0.929 92 Q HN 0.837 nan 8.270 nan 0.000 0.453 93 I N -3.681 116.899 120.570 0.016 0.000 3.735 93 I HA 0.333 4.504 4.170 0.000 0.000 0.310 93 I C 0.635 176.760 176.117 0.013 0.000 1.270 93 I CA 0.474 61.787 61.300 0.021 0.000 1.207 93 I CB -0.156 37.774 38.000 -0.116 0.000 1.013 93 I HN 0.114 nan 8.210 nan 0.000 0.452 94 G N 2.117 110.925 108.800 0.013 0.000 2.291 94 G HA2 -0.279 3.681 3.960 0.000 0.000 0.271 94 G HA3 -0.279 3.681 3.960 0.000 0.000 0.271 94 G C -0.009 174.890 174.900 -0.002 0.000 1.099 94 G CA 0.031 45.141 45.100 0.015 0.000 0.919 94 G HN 0.753 nan 8.290 nan 0.000 0.496 95 C N 1.417 120.707 119.300 -0.017 0.000 2.358 95 C HA 0.985 5.445 4.460 0.000 0.000 0.342 95 C C 0.953 175.938 174.990 -0.008 0.000 1.234 95 C CA 0.702 59.706 59.018 -0.023 0.000 1.969 95 C CB 0.988 28.698 27.740 -0.050 0.000 2.346 95 C HN 1.247 nan 8.230 nan 0.000 0.525 96 T N 2.993 117.546 114.554 -0.002 0.000 2.858 96 T HA 0.738 5.088 4.350 0.000 0.000 0.285 96 T C -1.102 173.608 174.700 0.017 0.000 1.052 96 T CA -0.796 61.309 62.100 0.007 0.000 1.009 96 T CB 1.405 70.278 68.868 0.007 0.000 1.241 96 T HN 0.822 nan 8.240 nan 0.000 0.542 97 L N 1.584 122.826 121.223 0.032 0.000 2.385 97 L HA 0.714 5.054 4.340 0.000 0.000 0.273 97 L C -1.736 175.184 176.870 0.085 0.000 0.990 97 L CA -0.503 54.375 54.840 0.063 0.000 0.821 97 L CB 1.616 43.715 42.059 0.066 0.000 1.279 97 L HN 0.936 nan 8.230 nan 0.000 0.412 98 N N 4.771 123.537 118.700 0.109 0.000 2.235 98 N HA 0.829 5.569 4.740 0.000 0.000 0.293 98 N C -1.260 174.369 175.510 0.199 0.000 1.083 98 N CA -0.579 52.516 53.050 0.076 0.000 0.801 98 N CB 1.940 40.443 38.487 0.027 0.000 1.559 98 N HN 0.471 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574