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 2o67_1_B DATA FIRST_RESID 6 DATA SEQUENCE YIPDSKFYKV EAIVRPWRIQ QVSSALLKIG IRGVTVSDVR GFXXXXXXXX DATA SEQUENCE XXXXXXXXXD KFVAKVKMEI VVKKDQVESV INTIIEGART GEIGDGKIFV DATA SEQUENCE LPVSDVIRVR TGERGEKAEK MTGDM 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.937 175.900 0.061 0.000 1.272 6 Y CA 0.000 58.079 58.100 -0.035 0.000 1.940 6 Y CB 0.000 38.336 38.460 -0.206 0.000 1.050 7 I N 4.089 124.791 120.570 0.220 0.000 2.436 7 I HA 0.423 4.592 4.170 -0.003 0.000 0.289 7 I C -2.121 174.100 176.117 0.174 0.000 1.010 7 I CA -2.189 59.210 61.300 0.165 0.000 1.098 7 I CB 1.497 39.554 38.000 0.096 0.000 1.266 7 I HN 0.502 nan 8.210 nan 0.000 0.434 8 P HA 0.218 nan 4.420 nan 0.000 0.274 8 P C -0.607 176.827 177.300 0.225 0.000 1.231 8 P CA -0.324 62.867 63.100 0.150 0.000 0.790 8 P CB 0.947 32.704 31.700 0.096 0.000 0.951 9 D N 0.158 120.659 120.400 0.169 0.000 2.414 9 D HA 0.318 4.956 4.640 -0.003 0.000 0.242 9 D C -0.497 175.851 176.300 0.080 0.000 1.129 9 D CA 0.568 54.679 54.000 0.186 0.000 0.885 9 D CB 0.472 41.338 40.800 0.110 0.000 1.198 9 D HN 0.302 nan 8.370 nan 0.000 0.437 10 S N 2.089 117.803 115.700 0.024 0.000 2.565 10 S HA 0.241 4.710 4.470 -0.003 0.000 0.269 10 S C 0.395 174.848 174.600 -0.246 0.000 1.153 10 S CA -0.758 57.301 58.200 -0.235 0.000 0.835 10 S CB 1.413 64.259 63.200 -0.590 0.000 1.122 10 S HN 0.449 nan 8.310 nan 0.000 0.462 11 K N 0.601 120.847 120.400 -0.257 0.000 2.116 11 K HA 0.211 4.529 4.320 -0.003 0.000 0.203 11 K C -0.527 175.690 176.600 -0.639 0.000 1.052 11 K CA 1.080 57.129 56.287 -0.396 0.000 0.952 11 K CB 0.097 32.340 32.500 -0.428 0.000 0.729 11 K HN 0.525 nan 8.250 nan 0.000 0.446 12 F N -1.004 118.802 119.950 -0.241 0.000 2.561 12 F HA 0.384 4.910 4.527 -0.001 0.000 0.321 12 F C -0.785 174.734 175.800 -0.469 0.000 1.065 12 F CA -0.979 56.901 58.000 -0.199 0.000 0.934 12 F CB 1.349 40.279 39.000 -0.117 0.000 1.215 12 F HN -0.207 nan 8.300 nan 0.000 0.471 13 Y N 0.475 120.864 120.300 0.148 0.000 2.457 13 Y HA 0.379 4.928 4.550 -0.003 0.000 0.343 13 Y C -0.418 175.499 175.900 0.029 0.000 0.994 13 Y CA -1.286 56.830 58.100 0.027 0.000 1.031 13 Y CB 2.143 40.536 38.460 -0.112 0.000 1.246 13 Y HN 0.417 nan 8.280 nan 0.000 0.449 14 K N 2.014 122.507 120.400 0.155 0.000 2.276 14 K HA 0.602 4.920 4.320 -0.003 0.000 0.283 14 K C -1.425 175.231 176.600 0.094 0.000 1.044 14 K CA -0.308 56.038 56.287 0.097 0.000 0.944 14 K CB 0.656 33.194 32.500 0.063 0.000 1.012 14 K HN 0.501 nan 8.250 nan 0.000 0.472 15 V N 5.057 125.007 119.914 0.060 0.000 2.334 15 V HA 0.209 4.328 4.120 -0.003 0.000 0.281 15 V C -0.588 175.526 176.094 0.034 0.000 1.016 15 V CA -0.671 61.648 62.300 0.032 0.000 0.832 15 V CB 1.122 32.944 31.823 -0.000 0.000 0.999 15 V HN 0.822 nan 8.190 nan 0.000 0.439 16 E N 3.526 123.764 120.200 0.064 0.000 2.134 16 E HA 0.678 5.027 4.350 -0.003 0.000 0.278 16 E C -0.307 176.290 176.600 -0.006 0.000 0.959 16 E CA -0.465 55.979 56.400 0.073 0.000 0.783 16 E CB 2.039 31.850 29.700 0.185 0.000 1.095 16 E HN 0.757 nan 8.360 nan 0.000 0.399 17 A N 5.053 127.849 122.820 -0.040 0.000 2.285 17 A HA 0.386 4.705 4.320 -0.003 0.000 0.310 17 A C -0.364 177.167 177.584 -0.088 0.000 1.266 17 A CA -0.713 51.259 52.037 -0.108 0.000 0.832 17 A CB 0.386 19.328 19.000 -0.096 0.000 1.163 17 A HN 0.518 nan 8.150 nan 0.000 0.499 18 I N 4.929 125.423 120.570 -0.126 0.000 2.281 18 I HA 0.362 4.530 4.170 -0.003 0.000 0.293 18 I C 0.173 176.232 176.117 -0.096 0.000 1.085 18 I CA -0.083 61.175 61.300 -0.069 0.000 1.257 18 I CB -0.118 37.876 38.000 -0.010 0.000 1.430 18 I HN 0.466 nan 8.210 nan 0.000 0.489 19 V N 4.036 123.896 119.914 -0.090 0.000 3.167 19 V HA 0.622 4.740 4.120 -0.003 0.000 0.310 19 V C 0.143 176.161 176.094 -0.127 0.000 1.207 19 V CA -1.461 60.764 62.300 -0.124 0.000 1.059 19 V CB 1.810 33.540 31.823 -0.154 0.000 1.079 19 V HN 0.600 nan 8.190 nan 0.000 0.446 20 R N 1.185 121.562 120.500 -0.204 0.000 2.623 20 R HA 0.264 4.603 4.340 -0.003 0.000 0.271 20 R C -1.851 174.318 176.300 -0.218 0.000 1.043 20 R CA -0.819 55.142 56.100 -0.230 0.000 1.083 20 R CB 0.338 30.340 30.300 -0.496 0.000 0.974 20 R HN 0.575 nan 8.270 nan 0.000 0.436 21 P HA -0.162 nan 4.420 nan 0.000 0.220 21 P C 0.441 177.795 177.300 0.089 0.000 1.148 21 P CA 1.087 64.214 63.100 0.046 0.000 0.803 21 P CB 0.075 31.849 31.700 0.124 0.000 0.782 22 W N -1.453 119.842 121.300 -0.008 0.000 3.345 22 W HA 0.269 4.927 4.660 -0.003 0.000 0.282 22 W C 0.349 176.864 176.519 -0.007 0.000 1.302 22 W CA -0.082 57.259 57.345 -0.007 0.000 1.724 22 W CB -0.854 28.602 29.460 -0.005 0.000 1.104 22 W HN -0.120 nan 8.180 nan 0.000 0.694 23 R N 0.939 121.256 120.500 -0.304 0.000 2.393 23 R HA 0.192 4.530 4.340 -0.003 0.000 0.244 23 R C 1.618 177.832 176.300 -0.144 0.000 0.920 23 R CA -0.182 55.731 56.100 -0.311 0.000 1.076 23 R CB -0.588 29.421 30.300 -0.485 0.000 1.119 23 R HN 0.334 nan 8.270 nan 0.000 0.524 24 I N 1.236 121.761 120.570 -0.074 0.000 2.099 24 I HA -0.350 3.819 4.170 -0.003 0.000 0.239 24 I C 2.269 178.369 176.117 -0.028 0.000 1.066 24 I CA 1.506 62.781 61.300 -0.042 0.000 1.324 24 I CB -0.276 37.717 38.000 -0.013 0.000 1.037 24 I HN 0.071 nan 8.210 nan 0.000 0.401 25 Q N 0.626 120.423 119.800 -0.005 0.000 2.061 25 Q HA -0.278 4.061 4.340 -0.003 0.000 0.204 25 Q C 2.212 178.208 176.000 -0.008 0.000 0.984 25 Q CA 1.828 57.632 55.803 0.003 0.000 0.846 25 Q CB -0.573 28.179 28.738 0.024 0.000 0.902 25 Q HN 0.595 nan 8.270 nan 0.000 0.421 26 Q N 0.143 119.933 119.800 -0.017 0.000 2.050 26 Q HA -0.089 4.250 4.340 -0.003 0.000 0.202 26 Q C 2.356 178.333 176.000 -0.038 0.000 0.980 26 Q CA 1.358 57.145 55.803 -0.026 0.000 0.840 26 Q CB -0.372 28.342 28.738 -0.040 0.000 0.898 26 Q HN 0.157 nan 8.270 nan 0.000 0.424 27 V N -0.090 119.790 119.914 -0.057 0.000 2.295 27 V HA -0.288 3.831 4.120 -0.003 0.000 0.246 27 V C 2.259 178.332 176.094 -0.035 0.000 1.049 27 V CA 1.910 64.177 62.300 -0.055 0.000 1.024 27 V CB -0.859 30.922 31.823 -0.071 0.000 0.648 27 V HN 0.356 nan 8.190 nan 0.000 0.447 28 S N -0.214 115.469 115.700 -0.028 0.000 2.359 28 S HA -0.236 4.232 4.470 -0.003 0.000 0.223 28 S C 2.280 176.873 174.600 -0.011 0.000 1.039 28 S CA 2.224 60.413 58.200 -0.017 0.000 1.042 28 S CB -0.339 62.854 63.200 -0.012 0.000 0.915 28 S HN 0.651 nan 8.310 nan 0.000 0.439 29 S N 1.222 116.916 115.700 -0.010 0.000 2.368 29 S HA -0.015 4.453 4.470 -0.003 0.000 0.225 29 S C 2.195 176.791 174.600 -0.007 0.000 1.030 29 S CA 1.052 59.249 58.200 -0.005 0.000 0.999 29 S CB -0.634 62.565 63.200 -0.002 0.000 0.844 29 S HN 0.662 nan 8.310 nan 0.000 0.459 30 A N 1.293 124.106 122.820 -0.011 0.000 1.933 30 A HA -0.006 4.313 4.320 -0.003 0.000 0.218 30 A C 2.109 179.688 177.584 -0.009 0.000 1.175 30 A CA 1.124 53.154 52.037 -0.012 0.000 0.628 30 A CB -0.683 18.306 19.000 -0.019 0.000 0.814 30 A HN 0.449 nan 8.150 nan 0.000 0.444 31 L N -1.280 119.937 121.223 -0.011 0.000 2.093 31 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 31 L C 2.469 179.338 176.870 -0.001 0.000 1.085 31 L CA 0.875 55.712 54.840 -0.006 0.000 0.755 31 L CB -0.404 41.651 42.059 -0.008 0.000 0.904 31 L HN 0.418 nan 8.230 nan 0.000 0.435 32 L N -0.079 121.143 121.223 -0.002 0.000 2.131 32 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 32 L C 2.394 179.266 176.870 0.003 0.000 1.092 32 L CA 1.749 56.589 54.840 0.001 0.000 0.759 32 L CB -0.442 41.618 42.059 0.001 0.000 0.903 32 L HN 0.102 nan 8.230 nan 0.000 0.435 33 K N -0.406 119.995 120.400 0.001 0.000 2.217 33 K HA -0.031 4.287 4.320 -0.003 0.000 0.202 33 K C 1.645 178.247 176.600 0.003 0.000 1.051 33 K CA 1.611 57.899 56.287 0.002 0.000 0.952 33 K CB -0.160 32.340 32.500 0.000 0.000 0.736 33 K HN 0.560 nan 8.250 nan 0.000 0.453 34 I N -3.685 116.887 120.570 0.004 0.000 3.928 34 I HA 0.332 4.500 4.170 -0.003 0.000 0.335 34 I C 0.582 176.705 176.117 0.010 0.000 1.325 34 I CA 0.017 61.321 61.300 0.006 0.000 1.107 34 I CB 0.593 38.596 38.000 0.005 0.000 1.014 34 I HN 0.091 nan 8.210 nan 0.000 0.400 35 G N 2.128 110.934 108.800 0.010 0.000 2.142 35 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.225 35 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.225 35 G C -0.404 174.505 174.900 0.016 0.000 1.015 35 G CA -0.065 45.043 45.100 0.013 0.000 0.716 35 G HN 0.341 nan 8.290 nan 0.000 0.508 36 I N 0.502 121.080 120.570 0.012 0.000 2.390 36 I HA 0.440 4.609 4.170 -0.003 0.000 0.283 36 I C 1.322 177.443 176.117 0.007 0.000 1.016 36 I CA -0.798 60.510 61.300 0.013 0.000 1.151 36 I CB 1.291 39.299 38.000 0.014 0.000 1.293 36 I HN 0.153 nan 8.210 nan 0.000 0.458 37 R N 3.733 124.237 120.500 0.007 0.000 2.206 37 R HA 0.290 4.628 4.340 -0.003 0.000 0.198 37 R C 0.955 177.255 176.300 0.001 0.000 0.986 37 R CA 0.200 56.302 56.100 0.004 0.000 1.029 37 R CB 0.329 30.632 30.300 0.004 0.000 0.966 37 R HN 0.627 nan 8.270 nan 0.000 0.487 38 G N 2.152 110.952 108.800 0.001 0.000 3.818 38 G HA2 0.328 4.287 3.960 -0.003 0.000 0.338 38 G HA3 0.328 4.287 3.960 -0.003 0.000 0.338 38 G C -0.768 174.130 174.900 -0.004 0.000 1.318 38 G CA -0.250 44.849 45.100 -0.003 0.000 1.242 38 G HN -0.026 nan 8.290 nan 0.000 0.493 39 V N 1.811 121.722 119.914 -0.005 0.000 2.607 39 V HA 0.607 4.726 4.120 -0.003 0.000 0.289 39 V C 0.186 176.275 176.094 -0.009 0.000 1.053 39 V CA 0.018 62.313 62.300 -0.007 0.000 0.996 39 V CB 1.775 33.592 31.823 -0.010 0.000 0.995 39 V HN 0.423 nan 8.190 nan 0.000 0.476 40 T N 5.909 120.458 114.554 -0.009 0.000 2.794 40 T HA 0.626 4.974 4.350 -0.003 0.000 0.280 40 T C -0.702 173.993 174.700 -0.009 0.000 0.987 40 T CA -0.255 61.839 62.100 -0.009 0.000 0.993 40 T CB 1.346 70.208 68.868 -0.009 0.000 0.939 40 T HN 0.541 nan 8.240 nan 0.000 0.449 41 V N 3.409 123.317 119.914 -0.009 0.000 2.656 41 V HA 0.802 4.920 4.120 -0.003 0.000 0.307 41 V C -0.288 175.801 176.094 -0.009 0.000 1.051 41 V CA -0.869 61.425 62.300 -0.010 0.000 0.893 41 V CB 2.024 33.840 31.823 -0.011 0.000 0.999 41 V HN 1.059 nan 8.190 nan 0.000 0.426 42 S N 1.419 117.113 115.700 -0.009 0.000 2.588 42 S HA 0.580 5.049 4.470 -0.003 0.000 0.275 42 S C -1.474 173.117 174.600 -0.015 0.000 1.130 42 S CA -1.083 57.110 58.200 -0.012 0.000 0.855 42 S CB 2.104 65.297 63.200 -0.011 0.000 1.116 42 S HN 0.623 nan 8.310 nan 0.000 0.472 43 D N 1.659 122.046 120.400 -0.021 0.000 2.312 43 D HA 0.470 5.108 4.640 -0.003 0.000 0.252 43 D C 0.110 176.386 176.300 -0.040 0.000 1.150 43 D CA 0.002 53.984 54.000 -0.029 0.000 0.870 43 D CB 1.579 42.357 40.800 -0.037 0.000 1.153 43 D HN 0.610 nan 8.370 nan 0.000 0.457 44 V N 0.150 120.041 119.914 -0.038 0.000 3.040 44 V HA 0.678 4.797 4.120 -0.003 0.000 0.312 44 V C -0.561 175.494 176.094 -0.065 0.000 1.115 44 V CA -1.141 61.131 62.300 -0.046 0.000 0.998 44 V CB 2.551 34.367 31.823 -0.011 0.000 1.042 44 V HN 0.354 nan 8.190 nan 0.000 0.433 45 R N 1.426 121.864 120.500 -0.103 0.000 2.534 45 R HA 0.755 5.093 4.340 -0.003 0.000 0.301 45 R C 0.065 176.299 176.300 -0.110 0.000 0.961 45 R CA -0.225 55.798 56.100 -0.129 0.000 0.871 45 R CB 2.302 32.416 30.300 -0.310 0.000 1.170 45 R HN 1.146 nan 8.270 nan 0.000 0.446 46 G N 1.586 110.348 108.800 -0.064 0.000 2.521 46 G HA2 0.607 4.565 3.960 -0.003 0.000 0.323 46 G HA3 0.607 4.565 3.960 -0.003 0.000 0.323 46 G C -0.990 173.811 174.900 -0.165 0.000 1.211 46 G CA -0.396 44.675 45.100 -0.048 0.000 0.979 46 G HN 0.285 nan 8.290 nan 0.000 0.490 66 K N 1.443 121.644 120.400 -0.332 0.000 2.110 66 K HA 0.770 5.088 4.320 -0.003 0.000 0.263 66 K C -0.995 175.244 176.600 -0.601 0.000 0.975 66 K CA -0.596 55.527 56.287 -0.274 0.000 0.895 66 K CB 1.284 33.720 32.500 -0.106 0.000 1.060 66 K HN 0.281 nan 8.250 nan 0.000 0.448 67 F N 0.093 120.027 119.950 -0.027 0.000 2.613 67 F HA 0.394 4.920 4.527 -0.002 0.000 0.314 67 F C -0.566 175.189 175.800 -0.074 0.000 1.075 67 F CA -1.147 56.777 58.000 -0.126 0.000 0.945 67 F CB 1.556 40.449 39.000 -0.179 0.000 1.310 67 F HN 0.023 nan 8.300 nan 0.000 0.467 68 V N 2.173 122.150 119.914 0.104 0.000 2.370 68 V HA 0.661 4.779 4.120 -0.003 0.000 0.283 68 V C -0.015 176.112 176.094 0.055 0.000 1.023 68 V CA -1.018 61.325 62.300 0.073 0.000 0.857 68 V CB 1.084 32.942 31.823 0.058 0.000 0.985 68 V HN 0.873 nan 8.190 nan 0.000 0.443 69 A N 6.086 128.940 122.820 0.056 0.000 2.409 69 A HA 0.621 4.940 4.320 -0.003 0.000 0.267 69 A C 0.149 177.754 177.584 0.035 0.000 1.127 69 A CA -0.063 51.993 52.037 0.033 0.000 0.795 69 A CB 0.154 19.178 19.000 0.041 0.000 1.061 69 A HN 0.866 nan 8.150 nan 0.000 0.502 70 K N 0.528 120.934 120.400 0.010 0.000 2.466 70 K HA 0.670 4.989 4.320 -0.003 0.000 0.260 70 K C -1.219 175.376 176.600 -0.009 0.000 1.011 70 K CA -0.863 55.425 56.287 0.002 0.000 0.871 70 K CB 2.399 34.898 32.500 -0.001 0.000 1.404 70 K HN 0.624 nan 8.250 nan 0.000 0.450 71 V N -1.569 118.333 119.914 -0.021 0.000 2.540 71 V HA 0.486 4.605 4.120 -0.003 0.000 0.302 71 V C -0.591 175.490 176.094 -0.022 0.000 1.035 71 V CA -0.935 61.352 62.300 -0.021 0.000 0.873 71 V CB 1.495 33.305 31.823 -0.023 0.000 0.992 71 V HN 0.660 nan 8.190 nan 0.000 0.428 72 K N 5.011 125.406 120.400 -0.008 0.000 2.312 72 K HA 0.560 4.878 4.320 -0.003 0.000 0.287 72 K C -0.693 175.903 176.600 -0.007 0.000 1.062 72 K CA -0.399 55.890 56.287 0.002 0.000 0.934 72 K CB 0.782 33.295 32.500 0.023 0.000 1.027 72 K HN 0.862 nan 8.250 nan 0.000 0.478 73 M N 4.128 123.719 119.600 -0.015 0.000 2.167 73 M HA 0.237 4.715 4.480 -0.003 0.000 0.333 73 M C -0.868 175.428 176.300 -0.006 0.000 1.030 73 M CA -0.383 54.907 55.300 -0.017 0.000 0.963 73 M CB 1.781 34.362 32.600 -0.033 0.000 1.589 73 M HN 0.446 nan 8.290 nan 0.000 0.431 74 E N 2.925 123.125 120.200 -0.000 0.000 2.187 74 E HA 0.663 5.011 4.350 -0.003 0.000 0.268 74 E C -1.419 175.184 176.600 0.004 0.000 0.896 74 E CA -0.710 55.695 56.400 0.008 0.000 0.766 74 E CB 2.841 32.547 29.700 0.010 0.000 1.142 74 E HN 0.440 nan 8.360 nan 0.000 0.408 75 I N 2.503 123.080 120.570 0.011 0.000 2.656 75 I HA 0.263 4.432 4.170 -0.003 0.000 0.292 75 I C -1.722 174.413 176.117 0.030 0.000 1.144 75 I CA -0.802 60.506 61.300 0.014 0.000 1.038 75 I CB 1.988 39.995 38.000 0.011 0.000 1.244 75 I HN 0.311 nan 8.210 nan 0.000 0.420 76 V N 7.517 127.447 119.914 0.027 0.000 2.417 76 V HA 0.782 4.901 4.120 -0.003 0.000 0.291 76 V C -0.396 175.758 176.094 0.099 0.000 1.024 76 V CA -0.429 61.902 62.300 0.051 0.000 0.861 76 V CB 1.525 33.339 31.823 -0.014 0.000 0.985 76 V HN 0.642 nan 8.190 nan 0.000 0.436 77 V N 2.147 122.172 119.914 0.184 0.000 3.160 77 V HA 0.660 4.778 4.120 -0.003 0.000 0.310 77 V C -0.439 175.845 176.094 0.316 0.000 1.181 77 V CA -1.527 60.903 62.300 0.216 0.000 1.047 77 V CB 1.855 33.753 31.823 0.125 0.000 1.068 77 V HN 0.675 nan 8.190 nan 0.000 0.441 78 K N 0.588 121.120 120.400 0.220 0.000 2.276 78 K HA 0.191 4.509 4.320 -0.003 0.000 0.259 78 K C 1.140 177.798 176.600 0.096 0.000 1.001 78 K CA 0.291 56.598 56.287 0.033 0.000 0.927 78 K CB 0.667 33.151 32.500 -0.025 0.000 0.969 78 K HN 0.844 nan 8.250 nan 0.000 0.490 79 K N 1.809 122.262 120.400 0.088 0.000 2.034 79 K HA -0.250 4.068 4.320 -0.003 0.000 0.214 79 K C 1.220 177.931 176.600 0.186 0.000 1.051 79 K CA 2.432 58.882 56.287 0.271 0.000 0.931 79 K CB -0.140 32.542 32.500 0.304 0.000 0.715 79 K HN 0.756 nan 8.250 nan 0.000 0.446 80 D N -0.131 120.333 120.400 0.107 0.000 2.392 80 D HA -0.156 4.482 4.640 -0.003 0.000 0.228 80 D C 1.062 177.405 176.300 0.071 0.000 1.003 80 D CA 1.035 55.084 54.000 0.083 0.000 0.917 80 D CB -0.050 40.775 40.800 0.042 0.000 0.890 80 D HN 0.522 nan 8.370 nan 0.000 0.532 81 Q N -0.308 119.537 119.800 0.074 0.000 2.352 81 Q HA 0.134 4.472 4.340 -0.003 0.000 0.212 81 Q C 2.022 178.050 176.000 0.047 0.000 0.888 81 Q CA -0.077 55.760 55.803 0.057 0.000 0.934 81 Q CB 0.836 29.610 28.738 0.060 0.000 1.093 81 Q HN 0.160 nan 8.270 nan 0.000 0.523 82 V N 1.459 121.398 119.914 0.042 0.000 2.295 82 V HA -0.257 3.861 4.120 -0.003 0.000 0.246 82 V C 2.129 178.227 176.094 0.006 0.000 1.049 82 V CA 1.781 64.063 62.300 -0.031 0.000 1.024 82 V CB -0.326 31.336 31.823 -0.267 0.000 0.648 82 V HN 0.309 nan 8.190 nan 0.000 0.447 83 E N -0.004 120.241 120.200 0.076 0.000 2.058 83 E HA -0.218 4.131 4.350 -0.003 0.000 0.194 83 E C 2.505 179.120 176.600 0.025 0.000 0.997 83 E CA 1.799 58.236 56.400 0.063 0.000 0.801 83 E CB -0.711 29.028 29.700 0.065 0.000 0.746 83 E HN 0.531 nan 8.360 nan 0.000 0.450 84 S N 0.005 115.719 115.700 0.023 0.000 2.382 84 S HA -0.102 4.367 4.470 -0.003 0.000 0.228 84 S C 2.078 176.680 174.600 0.004 0.000 1.027 84 S CA 1.010 59.218 58.200 0.012 0.000 0.991 84 S CB -0.019 63.191 63.200 0.016 0.000 0.823 84 S HN 0.056 nan 8.310 nan 0.000 0.469 85 V N 1.706 121.622 119.914 0.003 0.000 2.453 85 V HA -0.076 4.043 4.120 -0.003 0.000 0.247 85 V C 2.149 178.231 176.094 -0.020 0.000 1.048 85 V CA 1.540 63.837 62.300 -0.006 0.000 1.049 85 V CB -0.566 31.257 31.823 -0.001 0.000 0.672 85 V HN 0.484 nan 8.190 nan 0.000 0.457 86 I N 0.591 121.147 120.570 -0.023 0.000 2.127 86 I HA -0.288 3.880 4.170 -0.003 0.000 0.241 86 I C 2.244 178.341 176.117 -0.033 0.000 1.075 86 I CA 2.149 63.428 61.300 -0.035 0.000 1.334 86 I CB -0.654 37.329 38.000 -0.028 0.000 1.040 86 I HN 0.391 nan 8.210 nan 0.000 0.405 87 N N -0.070 118.618 118.700 -0.021 0.000 2.069 87 N HA -0.182 4.556 4.740 -0.003 0.000 0.191 87 N C 1.699 177.194 175.510 -0.025 0.000 1.031 87 N CA 1.981 55.019 53.050 -0.021 0.000 0.852 87 N CB -0.173 38.307 38.487 -0.011 0.000 1.018 87 N HN 0.328 nan 8.380 nan 0.000 0.423 88 T N 1.193 115.734 114.554 -0.022 0.000 2.746 88 T HA -0.045 4.303 4.350 -0.003 0.000 0.267 88 T C 1.967 176.646 174.700 -0.036 0.000 1.039 88 T CA 0.760 62.846 62.100 -0.024 0.000 1.142 88 T CB -0.190 68.668 68.868 -0.016 0.000 0.866 88 T HN 0.194 nan 8.240 nan 0.000 0.444 89 I N 0.541 121.085 120.570 -0.043 0.000 2.226 89 I HA -0.121 4.047 4.170 -0.003 0.000 0.245 89 I C 2.277 178.351 176.117 -0.071 0.000 1.100 89 I CA 1.224 62.488 61.300 -0.059 0.000 1.374 89 I CB -0.391 37.570 38.000 -0.065 0.000 1.057 89 I HN 0.210 nan 8.210 nan 0.000 0.413 90 I N 0.763 121.294 120.570 -0.064 0.000 2.163 90 I HA -0.320 3.848 4.170 -0.003 0.000 0.243 90 I C 2.468 178.547 176.117 -0.063 0.000 1.085 90 I CA 1.660 62.920 61.300 -0.067 0.000 1.347 90 I CB -0.466 37.502 38.000 -0.054 0.000 1.044 90 I HN 0.257 nan 8.210 nan 0.000 0.408 91 E N 0.607 120.778 120.200 -0.048 0.000 2.070 91 E HA -0.227 4.121 4.350 -0.003 0.000 0.197 91 E C 2.203 178.772 176.600 -0.052 0.000 1.004 91 E CA 1.466 57.842 56.400 -0.041 0.000 0.805 91 E CB -0.386 29.296 29.700 -0.029 0.000 0.744 91 E HN 0.630 nan 8.360 nan 0.000 0.451 92 G N -0.125 108.638 108.800 -0.062 0.000 2.511 92 G HA2 -0.007 3.952 3.960 -0.003 0.000 0.217 92 G HA3 -0.007 3.952 3.960 -0.003 0.000 0.217 92 G C 1.380 176.206 174.900 -0.123 0.000 1.133 92 G CA 0.603 45.657 45.100 -0.076 0.000 0.792 92 G HN 0.327 nan 8.290 nan 0.000 0.539 93 A N -0.376 122.363 122.820 -0.135 0.000 2.108 93 A HA 0.406 4.724 4.320 -0.003 0.000 0.206 93 A C 1.450 178.916 177.584 -0.197 0.000 1.212 93 A CA -0.223 51.697 52.037 -0.195 0.000 0.843 93 A CB 0.020 18.917 19.000 -0.173 0.000 0.902 93 A HN 0.228 nan 8.150 nan 0.000 0.477 94 R N 1.178 121.601 120.500 -0.129 0.000 2.489 94 R HA 0.187 4.525 4.340 -0.003 0.000 0.287 94 R C 0.997 177.247 176.300 -0.083 0.000 1.053 94 R CA 1.067 57.109 56.100 -0.096 0.000 1.036 94 R CB 0.455 30.718 30.300 -0.061 0.000 0.966 94 R HN 0.382 nan 8.270 nan 0.000 0.432 95 T N 0.168 114.686 114.554 -0.060 0.000 2.969 95 T HA 0.232 4.580 4.350 -0.003 0.000 0.250 95 T C 1.278 175.995 174.700 0.029 0.000 1.021 95 T CA 0.464 62.567 62.100 0.006 0.000 1.003 95 T CB 0.611 69.517 68.868 0.063 0.000 1.040 95 T HN 0.760 nan 8.240 nan 0.000 0.492 96 G N 1.362 110.168 108.800 0.010 0.000 2.258 96 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.233 96 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.233 96 G C -0.064 174.850 174.900 0.024 0.000 1.006 96 G CA -0.027 45.082 45.100 0.016 0.000 0.620 96 G HN 0.598 nan 8.290 nan 0.000 0.511 97 E N 0.694 120.918 120.200 0.040 0.000 2.366 97 E HA 0.435 4.783 4.350 -0.003 0.000 0.266 97 E C 0.720 177.341 176.600 0.034 0.000 1.051 97 E CA -0.577 55.852 56.400 0.048 0.000 0.884 97 E CB 0.789 30.539 29.700 0.083 0.000 1.006 97 E HN 0.399 nan 8.360 nan 0.000 0.417 98 I N 0.867 121.457 120.570 0.034 0.000 2.741 98 I HA 0.110 4.278 4.170 -0.003 0.000 0.288 98 I C 1.401 177.540 176.117 0.036 0.000 1.192 98 I CA 1.132 62.449 61.300 0.029 0.000 1.426 98 I CB -0.248 37.770 38.000 0.030 0.000 1.367 98 I HN 0.729 nan 8.210 nan 0.000 0.563 99 G N 3.587 112.402 108.800 0.025 0.000 2.145 99 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.145 99 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.145 99 G C 0.519 175.420 174.900 0.000 0.000 1.017 99 G CA -0.144 44.971 45.100 0.026 0.000 0.682 99 G HN 0.560 nan 8.290 nan 0.000 0.504 100 D N 0.482 120.869 120.400 -0.023 0.000 2.312 100 D HA 0.391 5.030 4.640 -0.003 0.000 0.211 100 D C 1.826 178.074 176.300 -0.088 0.000 0.964 100 D CA 2.465 56.426 54.000 -0.066 0.000 0.877 100 D CB 0.066 40.826 40.800 -0.065 0.000 0.924 100 D HN 1.642 nan 8.370 nan 0.000 0.515 101 G N -0.327 108.432 108.800 -0.068 0.000 2.610 101 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.304 101 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.304 101 G C -0.693 174.125 174.900 -0.136 0.000 1.309 101 G CA -0.665 44.381 45.100 -0.090 0.000 0.906 101 G HN 0.181 nan 8.290 nan 0.000 0.521 102 K N -1.038 119.223 120.400 -0.232 0.000 2.482 102 K HA 0.717 5.036 4.320 -0.003 0.000 0.257 102 K C -0.793 175.454 176.600 -0.589 0.000 0.969 102 K CA -0.853 55.196 56.287 -0.395 0.000 0.842 102 K CB 2.296 34.504 32.500 -0.487 0.000 1.359 102 K HN 0.481 nan 8.250 nan 0.000 0.441 103 I N 2.260 122.484 120.570 -0.577 0.000 2.433 103 I HA 0.386 4.554 4.170 -0.003 0.000 0.292 103 I C -1.114 174.684 176.117 -0.531 0.000 1.001 103 I CA -0.742 60.266 61.300 -0.486 0.000 1.119 103 I CB 0.893 38.759 38.000 -0.224 0.000 1.289 103 I HN 0.321 nan 8.210 nan 0.000 0.438 104 F N 5.221 125.163 119.950 -0.014 0.000 2.469 104 F HA 0.563 5.088 4.527 -0.003 0.000 0.332 104 F C -0.014 175.774 175.800 -0.021 0.000 1.103 104 F CA -1.116 56.877 58.000 -0.011 0.000 0.979 104 F CB 1.575 40.576 39.000 0.001 0.000 1.137 104 F HN -0.044 nan 8.300 nan 0.000 0.463 105 V N 4.931 124.936 119.914 0.151 0.000 2.357 105 V HA 0.486 4.604 4.120 -0.003 0.000 0.284 105 V C -0.558 175.598 176.094 0.103 0.000 1.018 105 V CA -0.554 61.772 62.300 0.043 0.000 0.841 105 V CB 1.250 32.984 31.823 -0.149 0.000 0.991 105 V HN 0.486 nan 8.190 nan 0.000 0.437 106 L N 8.074 129.385 121.223 0.147 0.000 2.346 106 L HA 0.614 4.953 4.340 -0.003 0.000 0.276 106 L C -2.340 174.649 176.870 0.199 0.000 1.006 106 L CA -1.685 53.246 54.840 0.150 0.000 0.817 106 L CB 2.258 44.369 42.059 0.086 0.000 1.272 106 L HN 0.386 nan 8.230 nan 0.000 0.421 107 P HA 0.110 nan 4.420 nan 0.000 0.271 107 P C -0.912 176.328 177.300 -0.100 0.000 1.216 107 P CA -0.137 62.897 63.100 -0.110 0.000 0.771 107 P CB 1.275 32.925 31.700 -0.083 0.000 0.864 108 V N 3.414 123.236 119.914 -0.152 0.000 2.384 108 V HA 0.096 4.214 4.120 -0.003 0.000 0.287 108 V C 1.600 177.686 176.094 -0.014 0.000 1.020 108 V CA 0.151 62.422 62.300 -0.049 0.000 0.850 108 V CB 1.047 32.862 31.823 -0.014 0.000 0.987 108 V HN 0.548 nan 8.190 nan 0.000 0.436 109 S N 2.712 118.403 115.700 -0.015 0.000 2.383 109 S HA -0.035 4.434 4.470 -0.003 0.000 0.227 109 S C 0.452 175.087 174.600 0.058 0.000 1.026 109 S CA 1.227 59.433 58.200 0.010 0.000 0.981 109 S CB -0.035 63.162 63.200 -0.006 0.000 0.818 109 S HN 0.912 nan 8.310 nan 0.000 0.472 110 D N -1.191 119.208 120.400 -0.002 0.000 2.654 110 D HA 0.431 5.070 4.640 -0.003 0.000 0.231 110 D C -1.668 174.501 176.300 -0.219 0.000 1.239 110 D CA -0.322 53.645 54.000 -0.055 0.000 0.790 110 D CB 1.944 42.728 40.800 -0.025 0.000 1.480 110 D HN -0.129 nan 8.370 nan 0.000 0.442 111 V N 2.476 122.165 119.914 -0.374 0.000 2.540 111 V HA 0.626 4.745 4.120 -0.003 0.000 0.302 111 V C -0.380 175.577 176.094 -0.229 0.000 1.035 111 V CA -0.636 61.431 62.300 -0.388 0.000 0.873 111 V CB 1.510 32.925 31.823 -0.680 0.000 0.992 111 V HN 0.395 nan 8.190 nan 0.000 0.428 112 I N 3.832 124.311 120.570 -0.152 0.000 2.498 112 I HA 0.514 4.682 4.170 -0.003 0.000 0.290 112 I C 0.089 176.158 176.117 -0.080 0.000 1.032 112 I CA -0.482 60.761 61.300 -0.095 0.000 1.073 112 I CB 1.770 39.730 38.000 -0.066 0.000 1.251 112 I HN 0.503 nan 8.210 nan 0.000 0.426 113 R N 4.526 124.988 120.500 -0.062 0.000 2.267 113 R HA 0.340 4.679 4.340 -0.003 0.000 0.319 113 R C 0.530 176.808 176.300 -0.035 0.000 1.067 113 R CA -0.179 55.893 56.100 -0.046 0.000 0.936 113 R CB 0.959 31.237 30.300 -0.035 0.000 1.006 113 R HN 0.641 nan 8.270 nan 0.000 0.452 114 V N 5.380 125.274 119.914 -0.033 0.000 2.295 114 V HA -0.277 3.841 4.120 -0.003 0.000 0.246 114 V C 2.486 178.568 176.094 -0.020 0.000 1.049 114 V CA 2.230 64.514 62.300 -0.026 0.000 1.024 114 V CB -0.643 31.166 31.823 -0.024 0.000 0.648 114 V HN 0.796 nan 8.190 nan 0.000 0.447 115 R N 0.310 120.799 120.500 -0.018 0.000 2.081 115 R HA -0.180 4.159 4.340 -0.003 0.000 0.235 115 R C 2.248 178.540 176.300 -0.012 0.000 1.131 115 R CA 2.219 58.311 56.100 -0.014 0.000 0.960 115 R CB -0.245 30.047 30.300 -0.013 0.000 0.856 115 R HN 0.707 nan 8.270 nan 0.000 0.436 116 T N -5.185 109.361 114.554 -0.013 0.000 2.990 116 T HA 0.265 4.613 4.350 -0.003 0.000 0.249 116 T C 1.313 176.006 174.700 -0.011 0.000 1.039 116 T CA 0.472 62.566 62.100 -0.011 0.000 1.036 116 T CB 0.890 69.752 68.868 -0.009 0.000 0.994 116 T HN 0.395 nan 8.240 nan 0.000 0.489 117 G N 1.470 110.261 108.800 -0.016 0.000 2.176 117 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.253 117 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.253 117 G C -0.204 174.686 174.900 -0.016 0.000 0.979 117 G CA 0.082 45.172 45.100 -0.016 0.000 0.641 117 G HN 0.674 nan 8.290 nan 0.000 0.530 118 E N 0.364 120.554 120.200 -0.016 0.000 2.413 118 E HA 0.465 4.813 4.350 -0.003 0.000 0.263 118 E C 0.747 177.334 176.600 -0.022 0.000 1.015 118 E CA 0.286 56.678 56.400 -0.012 0.000 0.916 118 E CB 0.438 30.133 29.700 -0.008 0.000 0.947 118 E HN 0.449 nan 8.360 nan 0.000 0.440 119 R N 1.034 121.528 120.500 -0.011 0.000 2.795 119 R HA 0.590 4.928 4.340 -0.003 0.000 0.275 119 R C 0.174 176.489 176.300 0.023 0.000 0.981 119 R CA -0.154 55.936 56.100 -0.017 0.000 0.917 119 R CB 2.079 32.374 30.300 -0.007 0.000 1.202 119 R HN 0.765 nan 8.270 nan 0.000 0.469 120 G N 1.290 110.109 108.800 0.032 0.000 2.498 120 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.245 120 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.245 120 G C 0.624 175.702 174.900 0.297 0.000 1.204 120 G CA 0.178 45.414 45.100 0.227 0.000 0.933 120 G HN 0.657 nan 8.290 nan 0.000 0.574 121 E N 0.781 121.174 120.200 0.322 0.000 2.110 121 E HA -0.094 4.254 4.350 -0.003 0.000 0.193 121 E C 1.690 178.371 176.600 0.136 0.000 0.988 121 E CA 1.202 57.757 56.400 0.258 0.000 0.804 121 E CB -0.146 29.638 29.700 0.140 0.000 0.745 121 E HN 0.448 nan 8.360 nan 0.000 0.458 122 K N -0.144 120.307 120.400 0.085 0.000 2.706 122 K HA 0.134 4.453 4.320 -0.003 0.000 0.217 122 K C 0.662 177.275 176.600 0.021 0.000 1.019 122 K CA 0.250 56.564 56.287 0.045 0.000 1.181 122 K CB 0.693 33.212 32.500 0.033 0.000 0.940 122 K HN 0.039 nan 8.250 nan 0.000 0.491 123 A N 0.421 123.248 122.820 0.012 0.000 2.533 123 A HA -0.040 4.279 4.320 -0.003 0.000 0.180 123 A C 1.755 179.298 177.584 -0.067 0.000 1.566 123 A CA -0.101 51.913 52.037 -0.039 0.000 1.153 123 A CB 0.242 19.198 19.000 -0.073 0.000 1.462 123 A HN 0.288 nan 8.150 nan 0.000 0.523 124 E N 1.327 121.504 120.200 -0.038 0.000 2.072 124 E HA -0.069 4.280 4.350 -0.003 0.000 0.191 124 E C 0.390 176.990 176.600 -0.001 0.000 0.985 124 E CA 0.903 57.278 56.400 -0.041 0.000 0.801 124 E CB -0.299 29.479 29.700 0.131 0.000 0.750 124 E HN 0.243 nan 8.360 nan 0.000 0.452 125 K N 1.256 121.669 120.400 0.022 0.000 2.412 125 K HA 0.065 4.383 4.320 -0.003 0.000 0.281 125 K C 0.188 176.789 176.600 0.001 0.000 1.027 125 K CA 0.112 56.411 56.287 0.019 0.000 0.989 125 K CB 0.387 32.901 32.500 0.025 0.000 0.935 125 K HN 0.268 nan 8.250 nan 0.000 0.475 126 M N 2.897 122.497 119.600 0.001 0.000 2.184 126 M HA 0.018 4.497 4.480 -0.003 0.000 0.351 126 M C 0.646 176.945 176.300 -0.002 0.000 1.395 126 M CA 0.363 55.660 55.300 -0.006 0.000 1.117 126 M CB 0.212 32.809 32.600 -0.005 0.000 1.708 126 M HN 0.612 nan 8.290 nan 0.000 0.468 127 T N -0.381 114.169 114.554 -0.005 0.000 3.308 127 T HA 0.445 4.794 4.350 -0.003 0.000 0.270 127 T C 0.563 175.260 174.700 -0.004 0.000 0.992 127 T CA -0.628 61.470 62.100 -0.003 0.000 0.931 127 T CB -0.037 68.829 68.868 -0.003 0.000 1.142 127 T HN 0.712 nan 8.240 nan 0.000 0.525 128 G N 0.168 108.965 108.800 -0.005 0.000 2.502 128 G HA2 0.517 4.475 3.960 -0.003 0.000 0.305 128 G HA3 0.517 4.475 3.960 -0.003 0.000 0.305 128 G C -0.708 174.190 174.900 -0.003 0.000 1.190 128 G CA -0.618 44.479 45.100 -0.005 0.000 0.933 128 G HN 0.268 nan 8.290 nan 0.000 0.503 129 D N -0.065 120.333 120.400 -0.003 0.000 2.368 129 D HA 0.237 4.876 4.640 -0.003 0.000 0.240 129 D C 0.914 177.213 176.300 -0.001 0.000 1.169 129 D CA 0.040 54.039 54.000 -0.002 0.000 0.906 129 D CB 0.688 41.487 40.800 -0.002 0.000 1.187 129 D HN -0.041 nan 8.370 nan 0.000 0.435 130 M N 0.000 119.600 119.600 -0.000 0.000 2.572 130 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 130 M CA 0.000 55.300 55.300 0.000 0.000 0.988 130 M CB 0.000 32.601 32.600 0.001 0.000 1.302 130 M HN 0.000 nan 8.290 nan 0.000 0.411