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 2fkd_1_D DATA FIRST_RESID 83 DATA SEQUENCE SDAKRIEGFT LSEEILKSDK QLSVDAQFFT KPLTDGMAIR SEGKIYFVDK DATA SEQUENCE QASLSDGLWL VDIEGAISIR ELTKLPGRKL HVAGGKVPFE CGIDDIKTLG DATA SEQUENCE RVVGVYSEVN 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 83 S HA 0.000 nan 4.470 nan 0.000 0.327 83 S C 0.000 174.606 174.600 0.010 0.000 1.055 83 S CA 0.000 58.204 58.200 0.006 0.000 1.107 83 S CB 0.000 63.203 63.200 0.004 0.000 0.593 84 D N 2.914 123.323 120.400 0.016 0.000 2.441 84 D HA 0.607 5.247 4.640 0.000 0.000 0.221 84 D C -0.040 176.277 176.300 0.028 0.000 1.156 84 D CA 0.126 54.140 54.000 0.024 0.000 0.896 84 D CB 0.972 41.791 40.800 0.032 0.000 1.028 84 D HN 0.736 nan 8.370 nan 0.000 0.509 85 A N 4.358 127.190 122.820 0.021 0.000 2.366 85 A HA 0.389 4.709 4.320 0.000 0.000 0.272 85 A C 0.178 177.778 177.584 0.027 0.000 1.135 85 A CA -0.389 51.658 52.037 0.017 0.000 0.804 85 A CB 0.511 19.516 19.000 0.008 0.000 1.064 85 A HN 0.593 nan 8.150 nan 0.000 0.499 86 K N 1.830 122.250 120.400 0.034 0.000 2.427 86 K HA 0.597 4.917 4.320 0.000 0.000 0.252 86 K C -0.966 175.654 176.600 0.033 0.000 0.931 86 K CA -0.763 55.553 56.287 0.048 0.000 0.793 86 K CB 1.387 33.953 32.500 0.109 0.000 1.211 86 K HN 0.650 nan 8.250 nan 0.000 0.426 87 R N 3.303 123.816 120.500 0.021 0.000 2.514 87 R HA 0.521 4.862 4.340 0.000 0.000 0.301 87 R C -0.833 175.477 176.300 0.017 0.000 0.962 87 R CA -0.514 55.593 56.100 0.012 0.000 0.882 87 R CB 0.974 31.273 30.300 -0.002 0.000 1.143 87 R HN 0.505 nan 8.270 nan 0.000 0.452 88 I N 1.868 122.455 120.570 0.029 0.000 2.608 88 I HA 0.319 4.489 4.170 0.000 0.000 0.295 88 I C 0.041 176.160 176.117 0.004 0.000 1.049 88 I CA -0.912 60.414 61.300 0.042 0.000 1.063 88 I CB 1.875 39.949 38.000 0.122 0.000 1.248 88 I HN 0.570 nan 8.210 nan 0.000 0.424 89 E N 3.232 123.428 120.200 -0.006 0.000 2.415 89 E HA 0.348 4.698 4.350 0.000 0.000 0.263 89 E C 0.381 176.863 176.600 -0.197 0.000 0.995 89 E CA 0.005 56.324 56.400 -0.135 0.000 0.915 89 E CB 0.950 30.588 29.700 -0.104 0.000 0.951 89 E HN 0.796 nan 8.360 nan 0.000 0.449 90 G N 2.331 110.914 108.800 -0.362 0.000 2.434 90 G HA2 0.595 4.555 3.960 0.000 0.000 0.330 90 G HA3 0.595 4.555 3.960 0.000 0.000 0.330 90 G C -1.011 173.561 174.900 -0.546 0.000 1.155 90 G CA -0.359 44.580 45.100 -0.267 0.000 0.917 90 G HN 0.357 nan 8.290 nan 0.000 0.493 91 F N -1.228 118.706 119.950 -0.026 0.000 2.745 91 F HA 0.667 5.195 4.527 0.000 0.000 0.316 91 F C 0.280 176.073 175.800 -0.011 0.000 1.155 91 F CA -0.756 57.235 58.000 -0.014 0.000 0.937 91 F CB 2.307 41.301 39.000 -0.010 0.000 1.361 91 F HN 0.650 nan 8.300 nan 0.000 0.472 92 T N -0.082 114.604 114.554 0.219 0.000 2.906 92 T HA 0.746 5.097 4.350 0.000 0.000 0.295 92 T C -1.799 172.965 174.700 0.107 0.000 1.061 92 T CA -0.730 61.444 62.100 0.124 0.000 1.000 92 T CB 2.001 70.917 68.868 0.079 0.000 1.103 92 T HN 0.641 nan 8.240 nan 0.000 0.486 93 L N 1.479 122.748 121.223 0.076 0.000 2.343 93 L HA 0.844 5.184 4.340 0.000 0.000 0.278 93 L C -0.667 176.229 176.870 0.042 0.000 0.996 93 L CA -0.096 54.770 54.840 0.043 0.000 0.831 93 L CB 1.597 43.668 42.059 0.020 0.000 1.232 93 L HN 0.968 nan 8.230 nan 0.000 0.413 94 S N 3.275 118.994 115.700 0.032 0.000 2.543 94 S HA 0.493 4.963 4.470 0.000 0.000 0.271 94 S C -0.418 174.194 174.600 0.021 0.000 1.148 94 S CA -0.258 57.959 58.200 0.029 0.000 0.914 94 S CB 0.957 64.177 63.200 0.032 0.000 1.096 94 S HN 0.774 nan 8.310 nan 0.000 0.471 95 E N 2.123 122.334 120.200 0.018 0.000 2.539 95 E HA -0.228 4.122 4.350 0.000 0.000 0.253 95 E C -0.227 176.378 176.600 0.009 0.000 1.145 95 E CA 0.993 57.401 56.400 0.013 0.000 0.738 95 E CB -1.419 28.288 29.700 0.013 0.000 1.308 95 E HN 0.838 nan 8.360 nan 0.000 0.409 96 E N -1.715 118.489 120.200 0.007 0.000 2.971 96 E HA -0.238 4.112 4.350 0.000 0.000 0.278 96 E C -0.309 176.289 176.600 -0.003 0.000 1.009 96 E CA 0.975 57.375 56.400 -0.001 0.000 0.862 96 E CB -0.438 29.262 29.700 -0.001 0.000 1.436 96 E HN 0.330 nan 8.360 nan 0.000 0.434 97 I N 1.303 121.876 120.570 0.004 0.000 2.406 97 I HA 0.287 4.457 4.170 0.000 0.000 0.290 97 I C 0.028 176.153 176.117 0.013 0.000 0.999 97 I CA -0.878 60.426 61.300 0.007 0.000 1.124 97 I CB 1.286 39.294 38.000 0.014 0.000 1.289 97 I HN -0.030 nan 8.210 nan 0.000 0.441 98 L N 7.581 128.807 121.223 0.004 0.000 2.265 98 L HA 0.398 4.738 4.340 0.000 0.000 0.288 98 L C -0.193 176.724 176.870 0.078 0.000 1.058 98 L CA 0.207 55.053 54.840 0.011 0.000 0.809 98 L CB 0.496 42.512 42.059 -0.072 0.000 1.179 98 L HN 0.567 nan 8.230 nan 0.000 0.429 99 K N 3.034 123.521 120.400 0.145 0.000 2.397 99 K HA 0.548 4.868 4.320 0.000 0.000 0.253 99 K C -0.406 176.352 176.600 0.264 0.000 0.932 99 K CA -0.565 55.824 56.287 0.170 0.000 0.795 99 K CB 1.364 33.919 32.500 0.092 0.000 1.159 99 K HN 0.775 nan 8.250 nan 0.000 0.424 100 S N 2.136 117.967 115.700 0.217 0.000 2.576 100 S HA 0.199 4.670 4.470 0.000 0.000 0.272 100 S C -0.243 174.300 174.600 -0.094 0.000 1.352 100 S CA -0.125 58.056 58.200 -0.032 0.000 1.021 100 S CB 0.947 64.086 63.200 -0.101 0.000 0.887 100 S HN 0.714 nan 8.310 nan 0.000 0.542 101 D N -0.871 119.389 120.400 -0.232 0.000 2.838 101 D HA 0.353 4.993 4.640 0.000 0.000 0.334 101 D C -1.277 174.922 176.300 -0.168 0.000 1.315 101 D CA -0.786 53.131 54.000 -0.138 0.000 0.917 101 D CB 1.002 41.756 40.800 -0.076 0.000 1.435 101 D HN 0.646 nan 8.370 nan 0.000 0.517 102 K N 0.897 121.233 120.400 -0.106 0.000 2.485 102 K HA 0.063 4.383 4.320 0.000 0.000 0.277 102 K C -0.181 176.351 176.600 -0.113 0.000 0.990 102 K CA 0.204 56.435 56.287 -0.093 0.000 0.994 102 K CB 0.460 32.925 32.500 -0.058 0.000 0.906 102 K HN 0.233 nan 8.250 nan 0.000 0.488 103 Q N 1.870 121.610 119.800 -0.101 0.000 2.454 103 Q HA 0.118 4.458 4.340 0.000 0.000 0.247 103 Q C -0.668 175.298 176.000 -0.056 0.000 1.028 103 Q CA -0.170 55.578 55.803 -0.091 0.000 0.910 103 Q CB 0.771 29.467 28.738 -0.071 0.000 1.276 103 Q HN 0.322 nan 8.270 nan 0.000 0.489 104 L N 0.597 121.800 121.223 -0.033 0.000 2.346 104 L HA 0.309 4.650 4.340 0.000 0.000 0.276 104 L C -0.656 176.216 176.870 0.003 0.000 1.006 104 L CA -0.041 54.793 54.840 -0.011 0.000 0.817 104 L CB 2.151 44.217 42.059 0.012 0.000 1.272 104 L HN 0.563 nan 8.230 nan 0.000 0.421 105 S N 3.836 119.526 115.700 -0.017 0.000 2.438 105 S HA 0.815 5.285 4.470 0.000 0.000 0.293 105 S C -0.793 173.771 174.600 -0.061 0.000 1.141 105 S CA -0.417 57.769 58.200 -0.023 0.000 1.080 105 S CB 0.563 63.748 63.200 -0.026 0.000 0.978 105 S HN 0.441 nan 8.310 nan 0.000 0.479 106 V N 3.620 123.497 119.914 -0.063 0.000 3.102 106 V HA 0.523 4.643 4.120 0.000 0.000 0.312 106 V C -0.613 175.420 176.094 -0.102 0.000 1.135 106 V CA -1.011 61.165 62.300 -0.208 0.000 1.022 106 V CB 2.195 33.845 31.823 -0.288 0.000 1.056 106 V HN 0.888 nan 8.190 nan 0.000 0.436 107 D N 0.865 121.184 120.400 -0.134 0.000 2.175 107 D HA 0.488 5.128 4.640 0.000 0.000 0.248 107 D C 0.802 177.132 176.300 0.049 0.000 1.047 107 D CA 0.150 54.172 54.000 0.037 0.000 0.883 107 D CB 2.348 43.220 40.800 0.120 0.000 1.180 107 D HN 0.612 nan 8.370 nan 0.000 0.438 108 A N 3.522 126.412 122.820 0.117 0.000 2.070 108 A HA -0.194 4.126 4.320 0.000 0.000 0.220 108 A C 1.809 179.412 177.584 0.031 0.000 1.159 108 A CA 1.309 53.472 52.037 0.210 0.000 0.656 108 A CB -0.405 18.698 19.000 0.172 0.000 0.800 108 A HN 0.743 nan 8.150 nan 0.000 0.453 109 Q N -1.786 117.993 119.800 -0.034 0.000 2.439 109 Q HA -0.093 4.247 4.340 0.000 0.000 0.211 109 Q C 1.207 177.039 176.000 -0.280 0.000 0.978 109 Q CA 0.890 56.626 55.803 -0.111 0.000 0.897 109 Q CB -0.295 28.384 28.738 -0.098 0.000 0.956 109 Q HN 0.811 nan 8.270 nan 0.000 0.483 110 F N -0.610 118.895 119.950 -0.741 0.000 2.407 110 F HA -0.049 4.478 4.527 0.000 0.000 0.299 110 F C 0.134 175.315 175.800 -1.031 0.000 1.097 110 F CA 0.373 57.745 58.000 -1.045 0.000 1.422 110 F CB 0.482 38.523 39.000 -1.598 0.000 1.067 110 F HN -0.073 nan 8.300 nan 0.000 0.539 111 F N -1.501 118.474 119.950 0.042 0.000 2.477 111 F HA 0.335 4.863 4.527 0.000 0.000 0.335 111 F C 1.011 176.807 175.800 -0.007 0.000 1.130 111 F CA -0.953 57.048 58.000 0.002 0.000 0.948 111 F CB 0.559 39.557 39.000 -0.004 0.000 1.154 111 F HN -0.402 nan 8.300 nan 0.000 0.439 112 T N 0.980 115.605 114.554 0.118 0.000 2.674 112 T HA -0.118 4.232 4.350 0.000 0.000 0.265 112 T C 0.701 175.455 174.700 0.090 0.000 1.039 112 T CA 1.380 63.521 62.100 0.068 0.000 1.150 112 T CB -0.160 68.729 68.868 0.034 0.000 0.864 112 T HN 0.335 nan 8.240 nan 0.000 0.427 113 K N 1.597 122.057 120.400 0.100 0.000 2.144 113 K HA 0.406 4.727 4.320 0.000 0.000 0.270 113 K C -2.760 173.891 176.600 0.085 0.000 1.005 113 K CA -1.875 54.454 56.287 0.070 0.000 0.932 113 K CB 0.168 32.692 32.500 0.041 0.000 1.021 113 K HN -0.015 nan 8.250 nan 0.000 0.462 114 P HA 0.011 nan 4.420 nan 0.000 0.271 114 P C -1.165 176.090 177.300 -0.076 0.000 1.220 114 P CA -0.364 62.745 63.100 0.016 0.000 0.768 114 P CB 0.437 32.144 31.700 0.012 0.000 0.848 115 L N 4.268 125.356 121.223 -0.225 0.000 2.314 115 L HA 0.265 4.605 4.340 0.000 0.000 0.275 115 L C 1.205 177.925 176.870 -0.249 0.000 1.068 115 L CA 0.487 55.113 54.840 -0.356 0.000 0.894 115 L CB -0.235 41.295 42.059 -0.881 0.000 1.275 115 L HN 0.343 nan 8.230 nan 0.000 0.432 116 T N 1.204 115.680 114.554 -0.131 0.000 2.781 116 T HA -0.009 4.341 4.350 0.000 0.000 0.252 116 T C 0.539 175.200 174.700 -0.064 0.000 1.039 116 T CA 0.753 62.805 62.100 -0.080 0.000 1.147 116 T CB -0.055 68.788 68.868 -0.042 0.000 0.865 116 T HN 0.539 nan 8.240 nan 0.000 0.423 117 D N 1.436 121.807 120.400 -0.049 0.000 2.485 117 D HA 0.496 5.136 4.640 0.000 0.000 0.221 117 D C -0.068 176.219 176.300 -0.022 0.000 1.112 117 D CA -0.231 53.758 54.000 -0.019 0.000 0.911 117 D CB 0.373 41.172 40.800 -0.001 0.000 1.019 117 D HN 0.540 nan 8.370 nan 0.000 0.516 118 G N 2.187 110.975 108.800 -0.019 0.000 2.511 118 G HA2 0.689 4.649 3.960 0.000 0.000 0.318 118 G HA3 0.689 4.649 3.960 0.000 0.000 0.318 118 G C -0.556 174.404 174.900 0.099 0.000 1.210 118 G CA -0.662 44.440 45.100 0.003 0.000 0.969 118 G HN 0.396 nan 8.290 nan 0.000 0.484 119 M N 0.167 119.848 119.600 0.134 0.000 2.591 119 M HA 0.617 5.097 4.480 0.000 0.000 0.306 119 M C -0.509 175.898 176.300 0.178 0.000 1.190 119 M CA -0.828 54.616 55.300 0.241 0.000 0.889 119 M CB 2.853 35.535 32.600 0.135 0.000 1.728 119 M HN 0.598 nan 8.290 nan 0.000 0.458 120 A N 3.585 126.513 122.820 0.179 0.000 2.310 120 A HA 0.781 5.101 4.320 0.000 0.000 0.304 120 A C -0.962 176.645 177.584 0.039 0.000 1.231 120 A CA -0.584 51.404 52.037 -0.081 0.000 0.799 120 A CB 0.345 19.280 19.000 -0.109 0.000 1.162 120 A HN 0.835 nan 8.150 nan 0.000 0.486 121 I N 2.493 123.056 120.570 -0.011 0.000 2.355 121 I HA 0.372 4.543 4.170 0.000 0.000 0.288 121 I C 0.436 176.605 176.117 0.085 0.000 0.999 121 I CA -0.686 60.673 61.300 0.097 0.000 1.163 121 I CB 1.584 39.639 38.000 0.091 0.000 1.316 121 I HN 0.811 nan 8.210 nan 0.000 0.454 122 R N 4.999 125.543 120.500 0.074 0.000 2.248 122 R HA 0.446 4.787 4.340 0.000 0.000 0.328 122 R C -0.670 175.696 176.300 0.109 0.000 1.067 122 R CA 0.118 56.255 56.100 0.062 0.000 0.924 122 R CB 0.929 31.253 30.300 0.040 0.000 1.013 122 R HN 0.644 nan 8.270 nan 0.000 0.454 123 S N 4.106 119.894 115.700 0.146 0.000 2.720 123 S HA 0.135 4.605 4.470 0.000 0.000 0.278 123 S C -1.305 173.383 174.600 0.147 0.000 1.172 123 S CA -0.507 57.793 58.200 0.167 0.000 1.019 123 S CB 0.492 63.836 63.200 0.240 0.000 1.049 123 S HN 0.894 nan 8.310 nan 0.000 0.483 124 E N 2.983 123.237 120.200 0.090 0.000 2.222 124 E HA -0.235 4.115 4.350 0.000 0.000 0.189 124 E C 0.840 177.461 176.600 0.035 0.000 1.415 124 E CA 0.624 57.062 56.400 0.064 0.000 0.689 124 E CB -2.366 27.378 29.700 0.074 0.000 1.107 124 E HN 1.770 nan 8.360 nan 0.000 0.350 125 G N 0.451 109.265 108.800 0.023 0.000 2.166 125 G HA2 -0.372 3.588 3.960 0.000 0.000 0.260 125 G HA3 -0.372 3.588 3.960 0.000 0.000 0.260 125 G C 0.128 175.002 174.900 -0.045 0.000 0.986 125 G CA 1.160 46.259 45.100 -0.002 0.000 0.683 125 G HN 0.551 nan 8.290 nan 0.000 0.527 126 K N -0.840 119.526 120.400 -0.057 0.000 2.444 126 K HA 0.793 5.113 4.320 0.000 0.000 0.252 126 K C -0.469 176.037 176.600 -0.155 0.000 0.993 126 K CA -1.067 55.116 56.287 -0.174 0.000 0.847 126 K CB 2.085 34.371 32.500 -0.356 0.000 1.340 126 K HN 0.085 nan 8.250 nan 0.000 0.446 127 I N 2.299 122.751 120.570 -0.197 0.000 2.439 127 I HA 0.279 4.449 4.170 0.000 0.000 0.285 127 I C -1.285 174.591 176.117 -0.401 0.000 1.021 127 I CA -0.806 60.356 61.300 -0.231 0.000 1.091 127 I CB 1.009 38.911 38.000 -0.164 0.000 1.242 127 I HN 0.459 nan 8.210 nan 0.000 0.439 128 Y N 5.513 125.684 120.300 -0.215 0.000 2.328 128 Y HA 0.440 4.990 4.550 0.000 0.000 0.337 128 Y C -0.327 175.420 175.900 -0.255 0.000 1.008 128 Y CA -0.384 57.649 58.100 -0.112 0.000 1.129 128 Y CB 1.181 39.614 38.460 -0.044 0.000 1.185 128 Y HN 0.310 nan 8.280 nan 0.000 0.476 129 F N 2.693 122.780 119.950 0.228 0.000 2.404 129 F HA 0.568 5.096 4.527 0.000 0.000 0.354 129 F C -0.374 175.490 175.800 0.108 0.000 1.122 129 F CA -0.937 57.166 58.000 0.173 0.000 1.080 129 F CB 1.045 40.190 39.000 0.242 0.000 1.131 129 F HN 0.065 nan 8.300 nan 0.000 0.471 130 V N 2.220 122.243 119.914 0.182 0.000 2.555 130 V HA 0.265 4.386 4.120 0.000 0.000 0.302 130 V C -0.922 175.173 176.094 0.001 0.000 1.038 130 V CA -0.846 61.485 62.300 0.051 0.000 0.887 130 V CB 2.046 33.868 31.823 -0.001 0.000 0.991 130 V HN 0.550 nan 8.190 nan 0.000 0.434 131 D N 2.748 123.108 120.400 -0.065 0.000 2.443 131 D HA 0.314 4.954 4.640 0.000 0.000 0.221 131 D C 1.007 177.268 176.300 -0.064 0.000 1.097 131 D CA -0.246 53.707 54.000 -0.079 0.000 0.865 131 D CB 1.077 41.811 40.800 -0.111 0.000 1.034 131 D HN 0.437 nan 8.370 nan 0.000 0.511 132 K N 1.501 121.887 120.400 -0.023 0.000 2.280 132 K HA -0.113 4.207 4.320 0.000 0.000 0.202 132 K C 1.375 177.995 176.600 0.034 0.000 1.047 132 K CA 0.870 57.163 56.287 0.011 0.000 0.942 132 K CB 0.266 32.776 32.500 0.016 0.000 0.739 132 K HN 0.471 nan 8.250 nan 0.000 0.457 133 Q N 0.070 119.878 119.800 0.014 0.000 2.389 133 Q HA 0.119 4.459 4.340 0.000 0.000 0.204 133 Q C 0.591 176.624 176.000 0.054 0.000 0.944 133 Q CA 0.232 56.054 55.803 0.031 0.000 0.908 133 Q CB -0.072 28.673 28.738 0.012 0.000 1.002 133 Q HN 0.210 nan 8.270 nan 0.000 0.493 134 A N 2.248 125.086 122.820 0.030 0.000 2.586 134 A HA 0.154 4.474 4.320 0.000 0.000 0.231 134 A C 0.501 178.233 177.584 0.247 0.000 1.055 134 A CA 0.277 52.347 52.037 0.056 0.000 0.756 134 A CB 0.116 19.013 19.000 -0.172 0.000 0.988 134 A HN 0.323 nan 8.150 nan 0.000 0.509 135 S N 2.509 118.356 115.700 0.244 0.000 2.578 135 S HA 0.553 5.023 4.470 0.000 0.000 0.283 135 S C 0.094 174.936 174.600 0.403 0.000 1.195 135 S CA -0.901 57.447 58.200 0.246 0.000 1.050 135 S CB 0.956 64.240 63.200 0.139 0.000 1.012 135 S HN 0.772 nan 8.310 nan 0.000 0.511 136 L N 3.066 124.418 121.223 0.215 0.000 2.578 136 L HA 0.179 4.519 4.340 0.000 0.000 0.279 136 L C 0.003 177.002 176.870 0.215 0.000 1.227 136 L CA 0.579 55.449 54.840 0.050 0.000 0.900 136 L CB 0.087 42.034 42.059 -0.186 0.000 1.144 136 L HN 1.138 nan 8.230 nan 0.000 0.496 137 S N 1.881 117.812 115.700 0.385 0.000 2.567 137 S HA 0.321 4.791 4.470 0.000 0.000 0.270 137 S C -1.387 173.424 174.600 0.352 0.000 1.152 137 S CA -1.251 57.123 58.200 0.290 0.000 0.835 137 S CB 1.510 64.868 63.200 0.263 0.000 1.115 137 S HN 0.495 nan 8.310 nan 0.000 0.459 138 D N 0.892 121.416 120.400 0.206 0.000 2.493 138 D HA 0.571 5.212 4.640 0.000 0.000 0.240 138 D C 0.723 177.180 176.300 0.262 0.000 1.142 138 D CA 1.653 55.771 54.000 0.196 0.000 0.872 138 D CB 0.728 41.593 40.800 0.109 0.000 1.173 138 D HN 1.065 nan 8.370 nan 0.000 0.467 139 G N 0.341 109.337 108.800 0.327 0.000 2.327 139 G HA2 0.266 4.227 3.960 0.000 0.000 0.291 139 G HA3 0.266 4.227 3.960 0.000 0.000 0.291 139 G C -1.848 173.230 174.900 0.297 0.000 1.290 139 G CA -0.997 44.247 45.100 0.239 0.000 0.857 139 G HN 0.388 nan 8.290 nan 0.000 0.520 140 L N 0.409 121.687 121.223 0.092 0.000 2.278 140 L HA 0.805 5.145 4.340 0.000 0.000 0.287 140 L C -1.173 175.683 176.870 -0.023 0.000 1.072 140 L CA -0.868 54.025 54.840 0.089 0.000 0.819 140 L CB 0.022 42.112 42.059 0.052 0.000 1.176 140 L HN 0.495 nan 8.230 nan 0.000 0.435 141 W N 4.748 126.031 121.300 -0.028 0.000 2.781 141 W HA 0.531 5.191 4.660 0.000 0.000 0.345 141 W C -0.851 175.617 176.519 -0.085 0.000 1.085 141 W CA -0.832 56.489 57.345 -0.041 0.000 1.198 141 W CB 1.434 30.876 29.460 -0.031 0.000 1.423 141 W HN 0.300 nan 8.180 nan 0.000 0.532 142 L N 4.376 125.698 121.223 0.165 0.000 2.265 142 L HA 0.712 5.052 4.340 0.000 0.000 0.288 142 L C -0.324 176.608 176.870 0.103 0.000 1.058 142 L CA -0.566 54.294 54.840 0.033 0.000 0.809 142 L CB 0.055 42.095 42.059 -0.033 0.000 1.179 142 L HN 0.304 nan 8.230 nan 0.000 0.429 143 V N 1.297 121.236 119.914 0.043 0.000 3.141 143 V HA 0.754 4.874 4.120 0.000 0.000 0.312 143 V C -1.327 174.767 176.094 -0.000 0.000 1.157 143 V CA -0.757 61.562 62.300 0.032 0.000 1.041 143 V CB 2.042 33.880 31.823 0.025 0.000 1.071 143 V HN 0.769 nan 8.190 nan 0.000 0.441 144 D N 0.942 121.339 120.400 -0.005 0.000 2.542 144 D HA 0.532 5.172 4.640 0.000 0.000 0.252 144 D C -1.114 175.181 176.300 -0.009 0.000 1.222 144 D CA -0.260 53.733 54.000 -0.012 0.000 0.895 144 D CB 1.327 42.116 40.800 -0.019 0.000 1.207 144 D HN 0.708 nan 8.370 nan 0.000 0.558 145 I N 3.289 123.856 120.570 -0.004 0.000 2.382 145 I HA 0.185 4.355 4.170 0.000 0.000 0.285 145 I C 0.267 176.370 176.117 -0.024 0.000 1.007 145 I CA -0.596 60.700 61.300 -0.007 0.000 1.142 145 I CB 1.227 39.236 38.000 0.014 0.000 1.289 145 I HN 0.421 nan 8.210 nan 0.000 0.453 146 E N 4.563 124.744 120.200 -0.030 0.000 2.269 146 E HA -0.289 4.061 4.350 0.000 0.000 0.223 146 E C 1.136 177.720 176.600 -0.026 0.000 1.244 146 E CA 0.571 56.951 56.400 -0.033 0.000 0.713 146 E CB -1.231 28.441 29.700 -0.047 0.000 1.178 146 E HN 1.208 nan 8.360 nan 0.000 0.370 147 G N -1.166 107.621 108.800 -0.021 0.000 2.284 147 G HA2 -0.348 3.612 3.960 0.000 0.000 0.247 147 G HA3 -0.348 3.612 3.960 0.000 0.000 0.247 147 G C 0.436 175.327 174.900 -0.016 0.000 1.012 147 G CA 0.141 45.231 45.100 -0.018 0.000 0.618 147 G HN 1.096 nan 8.290 nan 0.000 0.521 148 A N 0.643 123.454 122.820 -0.016 0.000 2.366 148 A HA 0.707 5.027 4.320 0.000 0.000 0.272 148 A C 0.292 177.869 177.584 -0.011 0.000 1.135 148 A CA -0.081 51.949 52.037 -0.011 0.000 0.804 148 A CB 0.316 19.311 19.000 -0.009 0.000 1.064 148 A HN 0.673 nan 8.150 nan 0.000 0.499 149 I N 2.512 123.073 120.570 -0.016 0.000 2.377 149 I HA 0.490 4.660 4.170 0.000 0.000 0.293 149 I C 0.473 176.572 176.117 -0.029 0.000 0.987 149 I CA 0.041 61.324 61.300 -0.027 0.000 1.185 149 I CB 1.750 39.725 38.000 -0.043 0.000 1.341 149 I HN 0.849 nan 8.210 nan 0.000 0.455 150 S N 7.042 122.721 115.700 -0.035 0.000 2.643 150 S HA 0.576 5.046 4.470 0.000 0.000 0.270 150 S C -1.300 173.254 174.600 -0.078 0.000 1.166 150 S CA -0.893 57.278 58.200 -0.049 0.000 0.815 150 S CB 1.952 65.143 63.200 -0.014 0.000 1.139 150 S HN 0.314 nan 8.310 nan 0.000 0.472 151 I N 2.418 122.911 120.570 -0.128 0.000 2.312 151 I HA 0.535 4.706 4.170 0.000 0.000 0.290 151 I C 0.191 176.262 176.117 -0.076 0.000 1.008 151 I CA -0.338 60.858 61.300 -0.173 0.000 1.226 151 I CB 0.878 38.623 38.000 -0.424 0.000 1.371 151 I HN 0.629 nan 8.210 nan 0.000 0.468 152 R N 4.065 124.558 120.500 -0.012 0.000 2.807 152 R HA 0.402 4.742 4.340 0.000 0.000 0.276 152 R C -0.419 175.915 176.300 0.058 0.000 0.979 152 R CA -0.931 55.168 56.100 -0.002 0.000 0.928 152 R CB 2.588 32.868 30.300 -0.033 0.000 1.191 152 R HN 0.638 nan 8.270 nan 0.000 0.471 153 E N 2.595 122.815 120.200 0.032 0.000 2.167 153 E HA 0.371 4.721 4.350 0.000 0.000 0.284 153 E C -0.912 175.727 176.600 0.065 0.000 1.016 153 E CA -0.446 56.007 56.400 0.088 0.000 0.817 153 E CB 0.800 30.543 29.700 0.072 0.000 1.080 153 E HN 0.355 nan 8.360 nan 0.000 0.397 154 L N 3.592 124.888 121.223 0.122 0.000 2.325 154 L HA 0.546 4.886 4.340 0.000 0.000 0.278 154 L C -0.424 176.483 176.870 0.061 0.000 1.023 154 L CA -0.924 53.932 54.840 0.028 0.000 0.811 154 L CB 2.158 44.150 42.059 -0.111 0.000 1.249 154 L HN 0.659 nan 8.230 nan 0.000 0.431 155 T N 1.676 116.258 114.554 0.047 0.000 2.949 155 T HA 0.266 4.616 4.350 0.000 0.000 0.300 155 T C -0.475 174.243 174.700 0.030 0.000 0.988 155 T CA -0.843 61.290 62.100 0.054 0.000 0.993 155 T CB 1.454 70.360 68.868 0.065 0.000 0.984 155 T HN 0.388 nan 8.240 nan 0.000 0.442 156 K N 2.978 123.384 120.400 0.009 0.000 2.401 156 K HA 0.432 4.752 4.320 0.000 0.000 0.278 156 K C -0.492 176.112 176.600 0.008 0.000 1.018 156 K CA -0.097 56.188 56.287 -0.003 0.000 0.981 156 K CB 0.613 33.108 32.500 -0.008 0.000 0.933 156 K HN 0.438 nan 8.250 nan 0.000 0.477 157 L N 4.282 125.509 121.223 0.007 0.000 2.370 157 L HA 0.432 4.772 4.340 0.000 0.000 0.266 157 L C -2.112 174.761 176.870 0.005 0.000 1.002 157 L CA -2.550 52.297 54.840 0.011 0.000 0.818 157 L CB 2.052 44.126 42.059 0.025 0.000 1.325 157 L HN 0.522 nan 8.230 nan 0.000 0.418 158 P HA 0.018 nan 4.420 nan 0.000 0.264 158 P C 0.448 177.749 177.300 0.002 0.000 1.183 158 P CA 0.638 63.739 63.100 0.002 0.000 0.763 158 P CB 0.817 32.518 31.700 0.002 0.000 0.807 159 G N 3.571 112.370 108.800 -0.001 0.000 2.215 159 G HA2 -0.213 3.747 3.960 0.000 0.000 0.198 159 G HA3 -0.213 3.747 3.960 0.000 0.000 0.198 159 G C 0.336 175.233 174.900 -0.005 0.000 1.047 159 G CA -0.283 44.816 45.100 -0.001 0.000 0.747 159 G HN 0.620 nan 8.290 nan 0.000 0.495 160 R N -2.074 118.420 120.500 -0.009 0.000 3.416 160 R HA -0.196 4.144 4.340 0.000 0.000 0.263 160 R C 0.440 176.730 176.300 -0.016 0.000 1.053 160 R CA 1.814 57.904 56.100 -0.017 0.000 0.705 160 R CB -1.845 28.445 30.300 -0.018 0.000 1.124 160 R HN 0.653 nan 8.270 nan 0.000 0.444 161 K N 0.111 120.505 120.400 -0.009 0.000 2.258 161 K HA 0.751 5.071 4.320 0.000 0.000 0.236 161 K C 0.076 176.674 176.600 -0.003 0.000 1.008 161 K CA -0.665 55.622 56.287 -0.000 0.000 0.869 161 K CB 1.304 33.813 32.500 0.015 0.000 1.171 161 K HN 0.079 nan 8.250 nan 0.000 0.447 162 L N 0.998 122.225 121.223 0.006 0.000 2.422 162 L HA 0.354 4.694 4.340 0.000 0.000 0.264 162 L C -1.020 175.861 176.870 0.018 0.000 0.984 162 L CA -0.894 53.944 54.840 -0.003 0.000 0.819 162 L CB 2.008 44.038 42.059 -0.048 0.000 1.330 162 L HN 0.669 nan 8.230 nan 0.000 0.410 163 H N 2.927 121.956 119.070 -0.067 0.000 2.476 163 H HA 0.489 5.045 4.556 0.000 0.000 0.328 163 H C -1.639 173.585 175.328 -0.174 0.000 1.073 163 H CA -0.454 55.535 56.048 -0.098 0.000 1.229 163 H CB 1.842 31.561 29.762 -0.072 0.000 1.432 163 H HN 0.248 nan 8.280 nan 0.000 0.477 164 V N 5.111 124.557 119.914 -0.781 0.000 2.350 164 V HA 0.527 4.647 4.120 0.000 0.000 0.285 164 V C 0.125 175.726 176.094 -0.822 0.000 1.014 164 V CA -0.541 61.333 62.300 -0.709 0.000 0.831 164 V CB 0.677 31.985 31.823 -0.859 0.000 1.000 164 V HN 0.896 nan 8.190 nan 0.000 0.433 165 A N 3.186 125.770 122.820 -0.392 0.000 2.346 165 A HA 0.977 5.297 4.320 0.000 0.000 0.313 165 A C 0.985 178.491 177.584 -0.130 0.000 1.140 165 A CA 0.101 51.999 52.037 -0.231 0.000 0.826 165 A CB 1.704 20.698 19.000 -0.010 0.000 1.332 165 A HN 1.735 nan 8.150 nan 0.000 0.457 166 G N -1.154 107.603 108.800 -0.071 0.000 2.428 166 G HA2 0.158 4.118 3.960 0.000 0.000 0.199 166 G HA3 0.158 4.118 3.960 0.000 0.000 0.199 166 G C 0.826 175.717 174.900 -0.015 0.000 1.005 166 G CA 0.361 45.444 45.100 -0.028 0.000 0.671 166 G HN 1.833 nan 8.290 nan 0.000 0.485 167 G N -0.257 108.528 108.800 -0.025 0.000 2.543 167 G HA2 0.499 4.459 3.960 0.000 0.000 0.290 167 G HA3 0.499 4.459 3.960 0.000 0.000 0.290 167 G C 0.784 175.701 174.900 0.028 0.000 1.310 167 G CA 0.568 45.682 45.100 0.024 0.000 1.025 167 G HN 0.394 nan 8.290 nan 0.000 0.502 168 K N -1.754 118.673 120.400 0.045 0.000 2.209 168 K HA 0.011 4.332 4.320 0.000 0.000 0.204 168 K C 0.602 177.229 176.600 0.045 0.000 1.048 168 K CA 0.879 57.190 56.287 0.040 0.000 0.940 168 K CB -0.075 32.448 32.500 0.039 0.000 0.729 168 K HN 0.303 nan 8.250 nan 0.000 0.451 169 V N 1.689 121.644 119.914 0.068 0.000 2.524 169 V HA 0.436 4.557 4.120 0.000 0.000 0.297 169 V C -2.829 173.316 176.094 0.085 0.000 1.035 169 V CA -2.283 60.064 62.300 0.079 0.000 0.867 169 V CB 1.597 33.478 31.823 0.097 0.000 1.004 169 V HN 0.057 nan 8.190 nan 0.000 0.426 170 P HA 0.477 nan 4.420 nan 0.000 0.272 170 P C -1.030 176.184 177.300 -0.144 0.000 1.230 170 P CA 0.181 63.138 63.100 -0.239 0.000 0.788 170 P CB 0.763 32.369 31.700 -0.157 0.000 0.949 171 F N -2.629 117.174 119.950 -0.246 0.000 2.831 171 F HA 0.726 5.253 4.527 0.000 0.000 0.318 171 F C -0.961 174.712 175.800 -0.212 0.000 1.174 171 F CA -1.345 56.557 58.000 -0.162 0.000 0.918 171 F CB 1.167 40.108 39.000 -0.098 0.000 1.364 171 F HN 0.315 nan 8.300 nan 0.000 0.475 172 E N 0.018 120.352 120.200 0.224 0.000 2.312 172 E HA 0.801 5.151 4.350 0.000 0.000 0.267 172 E C -1.486 175.225 176.600 0.185 0.000 0.894 172 E CA -0.597 55.883 56.400 0.132 0.000 0.773 172 E CB 2.513 32.277 29.700 0.107 0.000 1.241 172 E HN 1.103 nan 8.360 nan 0.000 0.432 173 C N 0.298 119.668 119.300 0.116 0.000 3.216 173 C HA 0.838 5.298 4.460 0.000 0.000 0.346 173 C C 0.466 175.476 174.990 0.034 0.000 1.384 173 C CA -0.618 58.445 59.018 0.075 0.000 1.208 173 C CB 0.021 27.821 27.740 0.100 0.000 1.483 173 C HN 0.837 nan 8.230 nan 0.000 0.453 174 G N -0.274 108.533 108.800 0.011 0.000 2.507 174 G HA2 0.508 4.468 3.960 0.000 0.000 0.271 174 G HA3 0.508 4.468 3.960 0.000 0.000 0.271 174 G C 0.539 175.426 174.900 -0.021 0.000 1.189 174 G CA 0.016 45.113 45.100 -0.006 0.000 0.859 174 G HN 1.764 nan 8.290 nan 0.000 0.542 175 I N -1.215 119.333 120.570 -0.038 0.000 2.567 175 I HA -0.060 4.111 4.170 0.000 0.000 0.257 175 I C 1.323 177.404 176.117 -0.061 0.000 1.184 175 I CA 1.635 62.895 61.300 -0.066 0.000 1.451 175 I CB -0.088 37.862 38.000 -0.083 0.000 1.089 175 I HN 0.395 nan 8.210 nan 0.000 0.441 176 D N 0.356 120.730 120.400 -0.042 0.000 2.355 176 D HA -0.073 4.567 4.640 0.000 0.000 0.218 176 D C 1.134 177.415 176.300 -0.033 0.000 1.004 176 D CA 0.581 54.558 54.000 -0.038 0.000 0.880 176 D CB -0.184 40.599 40.800 -0.029 0.000 0.911 176 D HN 0.393 nan 8.370 nan 0.000 0.528 177 D N 0.098 120.481 120.400 -0.029 0.000 2.355 177 D HA 0.074 4.714 4.640 0.000 0.000 0.218 177 D C 0.427 176.713 176.300 -0.024 0.000 1.004 177 D CA 0.262 54.247 54.000 -0.025 0.000 0.880 177 D CB 0.662 41.452 40.800 -0.017 0.000 0.911 177 D HN 0.251 nan 8.370 nan 0.000 0.528 178 I N -0.320 120.230 120.570 -0.032 0.000 2.769 178 I HA 0.357 4.527 4.170 0.000 0.000 0.298 178 I C -1.477 174.606 176.117 -0.056 0.000 1.128 178 I CA -0.696 60.583 61.300 -0.034 0.000 1.031 178 I CB 2.175 40.161 38.000 -0.022 0.000 1.235 178 I HN -0.372 nan 8.210 nan 0.000 0.423 179 K N 4.340 124.713 120.400 -0.045 0.000 2.206 179 K HA 0.441 4.761 4.320 0.000 0.000 0.264 179 K C -0.387 176.185 176.600 -0.045 0.000 0.967 179 K CA -0.556 55.702 56.287 -0.047 0.000 0.844 179 K CB 1.720 34.203 32.500 -0.028 0.000 1.099 179 K HN 0.729 nan 8.250 nan 0.000 0.441 180 T N 0.346 114.862 114.554 -0.063 0.000 2.806 180 T HA 0.318 4.668 4.350 0.000 0.000 0.290 180 T C 0.803 175.563 174.700 0.101 0.000 0.966 180 T CA -0.683 61.410 62.100 -0.011 0.000 1.060 180 T CB 0.628 69.371 68.868 -0.209 0.000 0.927 180 T HN 0.447 nan 8.240 nan 0.000 0.485 181 L N 2.347 123.665 121.223 0.158 0.000 2.515 181 L HA 0.547 4.887 4.340 0.000 0.000 0.223 181 L C 1.336 178.289 176.870 0.138 0.000 1.079 181 L CA 0.240 55.138 54.840 0.097 0.000 0.857 181 L CB 0.155 42.218 42.059 0.006 0.000 1.050 181 L HN 1.093 nan 8.230 nan 0.000 0.476 182 G N -0.301 108.659 108.800 0.266 0.000 2.340 182 G HA2 0.228 4.188 3.960 0.000 0.000 0.298 182 G HA3 0.228 4.188 3.960 0.000 0.000 0.298 182 G C -1.878 172.910 174.900 -0.187 0.000 1.498 182 G CA -0.869 44.284 45.100 0.089 0.000 0.847 182 G HN -0.118 nan 8.290 nan 0.000 0.594 183 R N 0.207 120.305 120.500 -0.670 0.000 2.428 183 R HA 0.654 4.994 4.340 0.000 0.000 0.294 183 R C -0.262 175.781 176.300 -0.428 0.000 1.000 183 R CA -0.577 54.890 56.100 -1.055 0.000 0.960 183 R CB 1.570 31.046 30.300 -1.374 0.000 1.076 183 R HN 0.359 nan 8.270 nan 0.000 0.475 184 V N 5.611 125.345 119.914 -0.300 0.000 2.555 184 V HA 0.011 4.132 4.120 0.000 0.000 0.286 184 V C 1.120 177.199 176.094 -0.025 0.000 1.044 184 V CA 0.138 62.412 62.300 -0.044 0.000 1.026 184 V CB 1.483 33.350 31.823 0.073 0.000 0.981 184 V HN 0.810 nan 8.190 nan 0.000 0.480 185 V N 2.091 122.057 119.914 0.087 0.000 3.621 185 V HA 0.710 4.830 4.120 0.000 0.000 0.263 185 V C 0.657 176.862 176.094 0.185 0.000 1.272 185 V CA 0.817 63.178 62.300 0.102 0.000 1.080 185 V CB 0.087 31.984 31.823 0.123 0.000 0.816 185 V HN 0.933 nan 8.190 nan 0.000 0.451 186 G N -0.748 108.221 108.800 0.282 0.000 2.601 186 G HA2 0.585 4.545 3.960 0.000 0.000 0.291 186 G HA3 0.585 4.545 3.960 0.000 0.000 0.291 186 G C -1.930 173.215 174.900 0.408 0.000 1.456 186 G CA -0.155 45.128 45.100 0.305 0.000 0.804 186 G HN 0.412 nan 8.290 nan 0.000 0.499 187 V N 0.405 120.503 119.914 0.307 0.000 2.808 187 V HA 0.602 4.722 4.120 0.000 0.000 0.308 187 V C -1.346 174.897 176.094 0.248 0.000 1.099 187 V CA -0.840 61.579 62.300 0.198 0.000 0.920 187 V CB 1.783 33.591 31.823 -0.024 0.000 1.014 187 V HN 0.922 nan 8.190 nan 0.000 0.425 188 Y N 2.642 123.023 120.300 0.136 0.000 2.409 188 Y HA 0.797 5.347 4.550 0.001 0.000 0.339 188 Y C -0.073 175.825 175.900 -0.004 0.000 1.033 188 Y CA -0.128 58.060 58.100 0.147 0.000 1.094 188 Y CB 2.102 40.738 38.460 0.293 0.000 1.210 188 Y HN 0.669 nan 8.280 nan 0.000 0.456 189 S N 3.371 118.392 115.700 -1.131 0.000 2.540 189 S HA 0.300 4.771 4.470 0.000 0.000 0.275 189 S C -0.357 173.630 174.600 -1.021 0.000 1.123 189 S CA -0.537 57.126 58.200 -0.894 0.000 0.907 189 S CB 1.216 64.174 63.200 -0.403 0.000 1.081 189 S HN 0.886 nan 8.310 nan 0.000 0.476 190 E N 1.514 121.388 120.200 -0.543 0.000 2.447 190 E HA 0.162 4.512 4.350 0.000 0.000 0.204 190 E C 0.342 176.864 176.600 -0.131 0.000 0.977 190 E CA 0.090 56.352 56.400 -0.230 0.000 0.950 190 E CB 0.121 29.819 29.700 -0.004 0.000 0.975 190 E HN 0.406 nan 8.360 nan 0.000 0.496 191 V N 1.407 121.238 119.914 -0.138 0.000 2.334 191 V HA 0.277 4.398 4.120 0.000 0.000 0.267 191 V C 0.037 176.082 176.094 -0.082 0.000 1.040 191 V CA -1.248 61.004 62.300 -0.081 0.000 0.866 191 V CB 0.408 32.199 31.823 -0.055 0.000 1.019 191 V HN -0.017 nan 8.190 nan 0.000 0.468 192 N N 0.000 118.663 118.700 -0.061 0.000 1.763 192 N HA 0.000 4.740 4.740 0.000 0.000 0.220 192 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 192 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667